RESIDUE 000 9 CONECT C 3 O OA OXT CONECT O 1 C CONECT OA 2 C CB CONECT CB 4 OA HB HBA HBB CONECT OXT 2 C HXT CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT HXT 1 OXT END HET 000 9 HETNAM 000 methyl hydrogen carbonate FORMUL 000 C2 H4 O3 RESIDUE 001 87 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 H021 CONECT C03 3 C02 C04 O03 CONECT C04 3 C03 C05 O04 CONECT C05 3 C04 C06 O05 CONECT C06 3 C01 C05 H061 CONECT O03 2 C03 C07 CONECT C07 4 O03 H071 H072 H073 CONECT O04 2 C04 C08 CONECT C08 4 O04 H081 H082 H083 CONECT O05 2 C05 C09 CONECT C09 4 O05 H091 H092 H093 CONECT C10 4 C01 F10 F11 C11 CONECT F10 1 C10 CONECT F11 1 C10 CONECT C11 3 C10 O11 N12 CONECT O11 1 C11 CONECT N12 3 C11 C12 C16 CONECT C12 4 N12 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 N12 C15 C17 H161 CONECT C17 3 C16 O17 O18 CONECT O17 1 C17 CONECT O18 2 C17 C18 CONECT C18 4 O18 C19 C27 H181 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N23 H231 CONECT N23 2 C23 C24 CONECT C24 3 N23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C22 C25 H261 CONECT C27 4 C18 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C32 C34 H331 CONECT C34 3 C33 C35 H341 CONECT C35 3 C30 C34 H351 CONECT H021 1 C02 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H073 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H331 1 C33 CONECT H341 1 C34 CONECT H351 1 C35 END HET 001 87 HETSYN 001 FKB-001 HETNAM 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIP HETNAM 2 001 ERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PR HETNAM 3 001 OPYL)-BUTYL ESTER FORMUL 001 C35 H42 F2 N2 O6 RESIDUE 002 67 CONECT C1 4 C2 C6 N3 H1 CONECT C2 4 C1 C3 C12 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 H41 H42 H43 CONECT C5 3 N3 C22 O4 CONECT C6 3 C1 O6 N2 CONECT C7 4 C8 C11 N2 H7 CONECT C8 4 C7 C13 H81 H82 CONECT C9 3 C10 N1 O3 CONECT C10 4 C9 C22 H101 H102 CONECT C11 3 C7 O1 O5 CONECT C12 4 C2 H121 H122 H123 CONECT N3 3 C1 C5 HN3 CONECT O6 1 C6 CONECT O1 1 C11 CONECT O2 2 N1 HO2 CONECT C13 4 C8 C20 C21 H13 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C13 H211 H212 H213 CONECT N1 3 C9 O2 HN1 CONECT O3 1 C9 CONECT C22 4 C5 C10 C23 H22 CONECT C23 4 C22 C14 H231 H232 CONECT O4 1 C5 CONECT N2 3 C6 C7 HN2 CONECT O5 2 C11 HO5 CONECT C14 3 C23 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN3 1 N3 CONECT HO2 1 O2 CONECT H13 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT HN1 1 N1 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HN2 1 N2 CONECT HO5 1 O5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 002 67 HETNAM 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L-ISOL HETNAM 2 002 EUCYL-L-LEUCINE FORMUL 002 C23 H35 N3 O6 RESIDUE 003 58 CONECT C2 3 O11 N3 N1 CONECT O11 1 C2 CONECT N3 3 C2 C7 C4 CONECT C7 4 N3 C8 H7C1 H7C2 CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H9C1 H9C2 H9C3 CONECT C4 3 N3 N16 C5 CONECT N16 2 C4 N15 CONECT N15 3 N16 C23 C14 CONECT C23 4 N15 C24 H231 H232 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C28 H33 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C14 3 N15 C17 C5 CONECT C17 3 C14 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 N20 H21 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C5 3 C4 C14 C6 CONECT C6 3 C5 O13 N1 CONECT O13 1 C6 CONECT N1 3 C2 C6 C12 CONECT C12 4 N1 H121 H122 H123 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H9C3 1 C9 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 003 58 HETNAM 003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)-3 HETNAM 2 003 -PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H)-D HETNAM 3 003 IONE FORMUL 003 C26 H25 N5 O2 RESIDUE 004 20 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 3 CA CG1 CG2 CONECT CE 3 CD1 CD2 HE CONECT CD1 3 CE CG1 HD1 CONECT CD2 3 CE CG2 HD2 CONECT CG1 3 CB CD1 HG1 CONECT CG2 3 CB CD2 HG2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HE 1 CE CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HXT 1 OXT END HET 004 20 HETSYN 004 L-Phenylglycine HETNAM 004 (2S)-amino(phenyl)ethanoic acid FORMUL 004 C8 H9 N O2 RESIDUE 005 27 CONECT C 3 O CA OXT CONECT N 3 CB1 HN HNA CONECT O 1 C CONECT CA 4 C CB1 OB2 HA CONECT CD 3 CG CE1 CE2 CONECT CG 4 CD CB1 HG HGA CONECT CH 3 CZ1 CZ2 HH CONECT CB1 4 N CA CG HB1 CONECT OB2 2 CA HOB2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CH CE1 HZ1 CONECT CZ2 3 CH CE2 HZ2 CONECT OXT 2 C HXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HG 1 CG CONECT HGA 1 CG CONECT HH 1 CH CONECT HB1 1 CB1 CONECT HOB2 1 OB2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 005 27 HETNAM 005 (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 005 C10 H13 N O3 RESIDUE 006 86 CONECT N2 3 C20 C48 HN2 CONECT C20 4 N2 C21 C28 H20 CONECT O20 2 C28 HO20 CONECT C21 4 C20 C22 H21 H21A CONECT O21 1 C29 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C22 C26 H27 CONECT C28 4 C20 O20 C29 H28 CONECT C29 3 O21 C28 N50 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 C41 C47 H40 CONECT O40 1 C48 CONECT C41 3 C40 C42 H41 CONECT O41 2 C45 C49 CONECT C42 3 C41 C43 C45 CONECT C43 4 C42 H43 H43A H43B CONECT C44 4 C46 H44 H44A H44B CONECT C45 3 O41 C42 C46 CONECT C46 3 C44 C45 C47 CONECT C47 3 C40 C46 H47 CONECT C48 3 N2 O40 C49 CONECT C49 4 O41 C48 H49 H49A CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C29 C50 C54 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT HO20 1 O20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 END HET 006 86 HETSYN 006 KNI-10006 HETNAM 006 (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 006 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 006 hydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-ca HETNAM 4 006 rboxamide FORMUL 006 C35 H41 N3 O6 S1 RESIDUE 007 30 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C4 H2C1 H2C2 CONECT C3 4 C1 C5 C6 C12 CONECT C4 4 C2 C5 H4C1 H4C2 CONECT C5 4 C3 C4 H5C1 H5C2 CONECT C6 3 C3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C9 C10 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 007 30 HETSYN 007 1-(1-PHENYLCYCLOPENTYL)METHANAMINE HETNAM 007 1-METHYLAMINE-1-BENZYL-CYCLOPENTANE FORMUL 007 C12 H17 N1 RESIDUE 008 48 CONECT F7 1 C1 CONECT C1 3 F7 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C8 4 C6 C9 H8C1 H8C2 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 H101 H102 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C19 C15 CONECT C19 4 N14 C18 H191 H192 CONECT C18 3 C19 C20 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C17 3 C18 C23 C16 CONECT C23 3 C22 C17 H23 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 N14 C16 C24 H15 CONECT C24 3 C15 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 H261 H262 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H261 1 N26 CONECT H262 1 N26 END HET 008 48 HETNAM 008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4 HETNAM 2 008 -TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE FORMUL 008 C20 H22 F1 N3 O2 RESIDUE 009 88 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 C51 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C43 CONECT C42 3 C41 C45 H42 CONECT C43 3 C41 C44 H43 CONECT C44 3 C43 C46 H44 CONECT C45 3 C42 C46 H45 CONECT C46 3 C44 C45 H46 CONECT C51 4 C30 C56 H51 H51A CONECT C52 3 C53 C57 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 C57 CONECT C57 3 C52 C56 H57 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H57 1 C57 END HET 009 88 HETNAM 009 (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylam HETNAM 2 009 ino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4 HETNAM 3 009 -carboxamide FORMUL 009 C37 H43 N5 O3 RESIDUE 00A 49 CONECT O2P 2 P HO2P CONECT P 4 O2P O1P O3P O5' CONECT O1P 1 P CONECT O3P 2 P CC CONECT CC 3 O3P C1C O2 CONECT C1C 3 CC C2C C6C CONECT C2C 3 C1C C3C H2C CONECT C3C 3 C2C C4C H3C CONECT C4C 3 C3C CL4A C5C CONECT CL4A 1 C4C CONECT C5C 3 C4C C6C H5C CONECT C6C 3 C1C C5C H6C CONECT O2 1 CC CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 C2' O4' N9 H1' CONECT O4' 2 C4' C1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT HO2P 1 O2P CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 00A 49 HETNAM 00A 5'-O-[(S)-{[(4-chlorophenyl)carbonyl]oxy}(hydroxy)phosp HETNAM 2 00A horyl]adenosine FORMUL 00A C17 H17 Cl1 N5 O8 P1 RESIDUE 00B 21 CONECT C 3 O CA OXT CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG1 CG2 SG3 CONECT CD 4 N SG3 HD HDA CONECT CG1 4 CB HG1 HG1A HG1B CONECT CG2 4 CB HG2 HG2A HG2B CONECT SG3 2 CB CD CONECT OXT 2 C HXT CONECT HN 1 N CONECT HA 1 CA CONECT HD 1 CD CONECT HDA 1 CD CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG1B 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 CONECT HXT 1 OXT END HET 00B 21 HETNAM 00B (4R)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL 00B C6 H11 N1 O2 S1 RESIDUE 00C 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB HBA CONECT SG 4 CB OD2 O3 OD1 CONECT OD2 1 SG CONECT O3 1 SG CONECT OXT 2 C HXT CONECT OD1 2 SG HOD1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HXT 1 OXT CONECT HOD1 1 OD1 END HET 00C 17 HETSYN 00C D-Cysteine sulfinic acid HETNAM 00C 3-sulfo-D-alanine FORMUL 00C C3 H7 N O5 S RESIDUE 00D 22 CONECT N 3 CA HN HNA CONECT CA 4 N CB1 CB2 HA CONECT CB1 4 CA CD1 CD2 CD3 CONECT CB2 4 CA HB2 HB2A HB2B CONECT CD1 4 CB1 HD1 HD1A HD1B CONECT CD2 4 CB1 HD2 HD2A HD2B CONECT CD3 4 CB1 HD3 HD3A HD3B CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HB2B 1 CB2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HD3B 1 CD3 END HET 00D 22 HETNAM 00D (2R)-3,3-dimethylbutan-2-amine FORMUL 00D C6 H15 N1 RESIDUE 00E 21 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C NB HAA HAB CONECT NB 3 CA CD1 CD2 CONECT OZ 2 CE1 CE2 CONECT CD1 4 NB CE1 HD1 HD1A CONECT CD2 4 NB CE2 HD2 HD2A CONECT CE1 4 OZ CD1 HE1 HE1A CONECT CE2 4 OZ CD2 HE2 HE2A CONECT OXT 2 C HXT CONECT HAA 1 CA CONECT HAB 1 CA CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HE1 1 CE1 CONECT HE1A 1 CE1 CONECT HE2 1 CE2 CONECT HE2A 1 CE2 CONECT HXT 1 OXT END HET 00E 21 HETNAM 00E morpholin-4-ylacetic acid FORMUL 00E C6 H11 N O3 RESIDUE 00F 36 CONECT N13 3 C15 HN13 HN1A CONECT C15 4 N13 C16 P33 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT P33 4 C15 O36 C37 OP3 CONECT O36 2 P33 HO36 CONECT C37 4 P33 C39 H37 H37A CONECT C39 4 C37 C40 C45 H39 CONECT C40 4 C39 H40 H40A H40B CONECT C45 3 C39 O46 OXT CONECT O46 1 C45 CONECT OP3 1 P33 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO36 1 O36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT OXT 2 C45 HXT CONECT HXT 1 OXT END HET 00F 36 HETNAM 00F (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosph HETNAM 2 00F oryl]-2-methylpropanoic acid FORMUL 00F C12 H18 N1 O4 P1 RESIDUE 00G 31 CONECT C17 3 C16 N13 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 N13 H14 CONECT N13 3 C17 C14 C12 CONECT C12 4 N13 C11 H12 H12A CONECT C11 4 C12 O10 H11 H11A CONECT O10 2 C11 C3 CONECT C3 3 O10 C2 C4 CONECT C2 3 C3 C1 H2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C9 C6 CONECT C9 3 C5 C8 H9 CONECT C8 3 C9 N7 H8 CONECT N7 3 C8 C6 HN7 CONECT C6 3 C5 N7 C1 CONECT C1 3 C2 C6 H1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H1 1 C1 CONECT HN7 1 N7 END HET 00G 31 HETNAM 00G 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole FORMUL 00G C14 H14 N2 O1 RESIDUE 00H 33 CONECT N12 3 C13 HN12 HN1A CONECT C13 4 N12 C14 P21 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT P21 4 C13 O22 O23 C24 CONECT O22 2 P21 HO22 CONECT O23 1 P21 CONECT C24 4 P21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 3 C25 O27 OXT CONECT O27 1 C26 CONECT HN12 1 N12 CONECT HN1A 1 N12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HO22 1 O22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT OXT 2 C26 HXT CONECT HXT 1 OXT END HET 00H 33 HETNAM 00H 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl] HETNAM 2 00H propanoic acid FORMUL 00H C11 H16 N1 O4 P1 RESIDUE 00I 77 CONECT C 3 O N1 CA CONECT N 3 S CA HN CONECT O 1 C CONECT S 4 N C2 O1S O2S CONECT C1 3 C2 C9 H1 CONECT N1 3 C CA1 HN1 CONECT O1 1 C21 CONECT C2 3 S C1 C3 CONECT N2 3 C21 C22 C62 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C6 C10 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C1 C8 C10 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CF 3 CZ NG1 NG2 CONECT CG 4 CB CD HG HGA CONECT CZ 3 CF CE1 CE2 CONECT C10 3 C4 C5 C9 CONECT O1S 1 S CONECT C21 3 O1 N2 CA1 CONECT C22 4 N2 C32 H22 H22A CONECT O2S 1 S CONECT C32 4 C22 C42 H32 H32A CONECT C42 4 C32 C52 H42 H42A CONECT C52 4 C42 C62 H52 H52A CONECT C62 4 N2 C52 H62 H62A CONECT CA1 4 N1 C21 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 3 CE1 CG1 HD1 CONECT CD2 3 CE2 CG1 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT OE1 1 CD CONECT CE2 3 CZ CD2 HE2 CONECT CG1 3 CB1 CD1 CD2 CONECT NG1 2 CF HNG1 CONECT NG2 3 CF HNG2 HNGA CONECT HN 1 N CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT OE2 2 CD HOE2 CONECT HG 1 CG CONECT HGA 1 CG CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HNG1 1 NG1 CONECT HNG2 1 NG2 CONECT HNGA 1 NG2 CONECT HOE2 1 OE2 END HET 00I 77 HETNAM 00I N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-y HETNAM 2 00I lethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamin HETNAM 3 00I e FORMUL 00I C30 H35 N5 O6 S RESIDUE 00J 61 CONECT O30 1 C26 CONECT C26 3 O30 N28 C25 CONECT N28 3 C26 C2 H28 CONECT C2 4 N28 H21C H22C H23C CONECT C25 3 C26 C21 C17 CONECT C21 3 C25 C6 C24 CONECT C6 3 C21 C4 H6 CONECT C24 3 C21 O31 C10 CONECT O31 2 C24 C17 CONECT C17 3 C25 O31 C1 CONECT C1 4 C17 H11C H12C H13C CONECT C10 3 C24 C19 H10 CONECT C19 3 C10 C4 O34 CONECT C4 3 C6 C19 H4 CONECT O34 2 C19 C22 CONECT C22 3 O34 C7 C20 CONECT C7 3 C22 C8 H7 CONECT C20 3 C22 C5 C23 CONECT C5 3 C20 C3 H5 CONECT C23 3 C20 N27 C9 CONECT N27 2 C23 C8 CONECT C8 3 C7 N27 H8 CONECT C9 3 C23 C18 H9 CONECT C18 3 C9 C3 O33 CONECT C3 3 C5 C18 H3 CONECT O33 2 C18 C16 CONECT C16 4 O33 C15 H161 H162 CONECT C15 4 C16 N29 H151 H152 CONECT N29 3 C15 C11 C12 CONECT C11 4 N29 C13 H111 H112 CONECT C12 4 N29 C14 H121 H122 CONECT C14 4 C12 O32 H141 H142 CONECT O32 2 C14 C13 CONECT C13 4 C11 O32 H131 H132 CONECT H28 1 N28 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 END HET 00J 61 HETSYN 00J PF-00337210 HETNAM 00J N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-Y HETNAM 2 00J L]OXY}-1-BENZOFURAN-3-CARBOXAMIDE FORMUL 00J C26 H27 N3 O5 RESIDUE 00K 82 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA CX H40 CONECT N 3 C8 CA HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX NX CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT C1X 4 C6X C2X NX H1X CONECT C6X 4 C1X C5X H6X H6XA CONECT C5X 4 C6X C4X H5X H5XA CONECT C4X 4 C5X C3X H4X H4XA CONECT C3X 4 C4X C2X H3X H3XA CONECT C2X 4 C1X C3X H2X H2XA CONECT NX 3 CX C1X HNX CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT HNX 1 NX CONECT H1X 1 C1X CONECT H2XA 1 C2X CONECT H3XA 1 C3X CONECT H4XA 1 C4X CONECT H5XA 1 C5X CONECT H6XA 1 C6X END HET 00K 82 HETSYN 00K MOL-106 HETNAM 00K (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)- HETNAM 2 00K 2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H- HETNAM 3 00K pyrazolo[1,2-a]pyridazine-1-carboxamide FORMUL 00K C28 H44 N6 O4 RESIDUE 00L 84 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT C 4 O CA C9X H41 CONECT N 3 C8 CA HN CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT O1X 1 C9X CONECT C9X 3 C O1X N1X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT C1X 3 C6X C2X C7X CONECT C6X 3 C1X C5X H6X CONECT C5X 3 C6X C4X H5X CONECT C4X 3 C5X C3X H4X CONECT C3X 3 C4X C2X H3X CONECT C2X 3 C1X C3X H2X CONECT C7X 4 C1X C8X H7X H7XA CONECT C8X 4 C7X N1X H8X H8XA CONECT N1X 3 C9X C8X HN1X CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H6X 1 C6X CONECT H5X 1 C5X CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H2X 1 C2X CONECT H7X 1 C7X CONECT H7XA 1 C7X CONECT H8X 1 C8X CONECT H8XA 1 C8X CONECT HN1X 1 N1X END HET 00L 84 HETSYN 00L MOL-126 HETNAM 00L (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{( HETNAM 2 00L 1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl HETNAM 3 00L ]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxa HETNAM 4 00L mide FORMUL 00L C30 H42 N8 O4 RESIDUE 00M 27 CONECT C60 4 N C61 C68 H60 CONECT N 3 C60 H H2 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O 1 C CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C H68 CONECT C 3 O C68 OXT CONECT H60 1 C60 CONECT H 1 N CONECT H2 1 N CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00M 27 HETNAM 00M (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 00M C10 H13 N O3 RESIDUE 00N 70 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 N CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C 4 O CA C1X H33 CONECT N 3 C8 CA HN CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O END HET 00N 70 HETSYN 00N MOL-127 HETNAM 00N (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[( HETNAM 2 00N S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydr HETNAM 3 00N o-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide FORMUL 00N C24 H34 N8 O3 S RESIDUE 00O 33 CONECT C37 3 C26 C7 H37 CONECT C26 3 C37 C25 H26 CONECT C25 3 C26 C34 H25 CONECT C34 3 C25 C23 H34 CONECT C23 3 C34 C7 H23 CONECT C7 3 C37 C23 CB CONECT CB 4 C7 CA C1 HB1 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA H H2 CONECT C1 3 CB C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2A CONECT H37 1 C37 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H34 1 C34 CONECT H23 1 C23 CONECT HB1 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2A 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 00O 33 HETNAM 00O beta-phenyl-D-phenylalanine FORMUL 00O C15 H15 N1 O2 RESIDUE 00P 62 CONECT C1 4 N1 C2 H1 H1A CONECT N1 3 C1 C18 HN1 CONECT C2 4 C1 C3 C7 H2 CONECT N2 3 C5 HN2 HN2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N2 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C2 C6 H7 H7A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 N1 C17 O19 CONECT O19 1 C18 CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 END HET 00P 62 HETNAM 00P (5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2 HETNAM 2 00P -(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]tr HETNAM 3 00P iazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00P C22 H29 N5 O5 S1 RESIDUE 00Q 73 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O NX CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NX 3 C CAX CDX CONECT CAX 4 NX CX CBX HAX CONECT CX 3 CAX OX NY CONECT OX 1 CX CONECT CBX 4 CAX CGX HBX HBXA CONECT CGX 4 CBX CDX HGX H17 CONECT CDX 4 NX CGX HDX H12 CONECT CY 4 OY CAY C17 HY CONECT NY 3 CX CAY HNY CONECT OY 2 CY HOY CONECT CAY 4 CY NY CBY HAY CONECT CBY 4 CAY CGY HBY HBYA CONECT CDY 4 NEY CGY HDY HDYA CONECT NEY 3 CDY CZY HNEY CONECT CGY 4 CBY CDY HGY HGYA CONECT NH1 2 CZY HNH1 CONECT NH2 3 CZY HNH2 HNHA CONECT CZY 3 NEY NH1 NH2 CONECT S1 2 C17 C71 CONECT N11 2 C17 C21 CONECT C17 3 CY S1 N11 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 S1 C21 C61 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HAX 1 CAX CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HGX 1 CGX CONECT H17 1 CGX CONECT HDX 1 CDX CONECT H12 1 CDX CONECT HNH1 1 NH1 CONECT HY 1 CY CONECT HNY 1 NY CONECT HOY 1 OY CONECT HAY 1 CAY CONECT HBY 1 CBY CONECT HBYA 1 CBY CONECT HDY 1 CDY CONECT HDYA 1 CDY CONECT HNEY 1 NEY CONECT HGY 1 CGY CONECT HGYA 1 CGY CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 END HET 00Q 73 HETSYN 00Q RWJ-30353 HETNAM 00Q D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hyd HETNAM 2 00Q roxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide FORMUL 00Q C27 H35 N7 O3 S RESIDUE 00R 66 CONECT C01 4 C02 C06 H01 H01A CONECT C02 4 C01 C03 N20 H02 CONECT C03 4 C02 C04 H03 H03A CONECT C04 4 C03 C05 H04 H04A CONECT C05 4 C04 C06 C22 H05 CONECT C06 4 C01 C05 H06 H06A CONECT N07 3 C08 C12 C31 CONECT C08 3 N07 O09 N10 CONECT O09 1 C08 CONECT N10 3 C08 N11 C14 CONECT N11 3 N10 C12 C17 CONECT C12 3 N07 N11 O13 CONECT O13 1 C12 CONECT C14 4 N10 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 N11 C16 C18 H17 CONECT C18 3 C17 O19 N20 CONECT O19 1 C18 CONECT N20 3 C02 C18 HN20 CONECT C22 3 C05 N23 C26 CONECT N23 3 C22 C24 HN23 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C22 N25 H26 CONECT N27 3 C24 HN27 HN2A CONECT C31 4 N07 C32 H31 H31A CONECT C32 4 C31 S33 H32 H32A CONECT S33 4 C32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 3 S33 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C36 C40 H41 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H26 1 C26 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HN23 1 N23 END HET 00R 66 HETNAM 00R (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1 HETNAM 2 00R ,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro HETNAM 3 00R -1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide FORMUL 00R C24 H29 N7 O5 S1 RESIDUE 00S 22 CONECT N23 3 C16 HN23 H2 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C24 H21 CONECT C24 3 C21 C27 C19 CONECT C27 3 C24 N35 N34 CONECT N35 2 C27 HN35 CONECT N34 3 C27 HN34 HN3A CONECT C19 3 C24 C18 H19 CONECT C18 3 C17 C19 H18 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HN35 1 N35 CONECT HN34 1 N34 CONECT HN3A 1 N34 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H2 1 N23 END HET 00S 22 HETNAM 00S 4-(aminomethyl)benzenecarboximidamide FORMUL 00S C8 H11 N3 RESIDUE 00T 22 CONECT N19 3 C10 HN19 H2 CONECT C10 4 N19 C6 H10 H10A CONECT C6 3 C10 C5 C7 CONECT C5 3 C6 C32 C4 CONECT C32 4 C5 N33 H32 H32A CONECT N33 3 C32 HN33 HN3A CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 CL1 C7 CONECT CL1 1 C2 CONECT C7 3 C6 C2 H7 CONECT HN19 1 N19 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H2 1 N19 END HET 00T 22 HETNAM 00T (4-chlorobenzene-1,2-diyl)dimethanamine FORMUL 00T C8 H11 Cl1 N2 RESIDUE 00U 40 CONECT C1 4 C2 N2 C8 H1 CONECT N1 3 N2 C3 C4 CONECT O1 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C1 N1 C7 CONECT O2 1 C8 CONECT C3 4 N1 C2 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 N3 C5 C7 C9 CONECT C7 3 O1 N2 C6 CONECT C8 3 C1 O2 OXT CONECT C9 4 C6 C10 H9 H9A CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT END HET 00U 40 HETNAM 00U (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2 HETNAM 2 00U -a]pyridazine-1-carboxylic acid FORMUL 00U C15 H19 N3 O3 RESIDUE 00V 28 CONECT C 4 O CA CX H40 CONECT N 3 CA HN H2 CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB H41 CONECT CD 4 CE CG HD HDA CONECT CE 4 CD NZ HE H42 CONECT CG 4 CB CD HG H43 CONECT CX 3 C OX OXT CONECT OX 1 CX CONECT NZ 3 CE HNZ H44 CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HG 1 CG CONECT HNZ 1 NZ CONECT H40 1 C CONECT H41 1 CB CONECT H42 1 CE CONECT H43 1 CG CONECT H44 1 NZ CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00V 28 HETNAM 00V (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid FORMUL 00V C7 H16 N2 O3 RESIDUE 00W 30 CONECT C 4 O CA CX H41 CONECT N 3 CA HN H2 CONECT O 2 C H42 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT OX 1 CX CONECT CX 3 C OX OXT CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H41 1 C CONECT H42 1 O CONECT H2 1 N CONECT OXT 2 CX HXT CONECT HXT 1 OXT END HET 00W 30 HETNAM 00W 3-amino-6-carbamimidamido-3,4,5,6-tetradeoxy-L-erythro- HETNAM 2 00W hexonic acid FORMUL 00W C7 H16 N4 O3 RESIDUE 00X 22 CONECT N30 3 C31 HN30 HN3A CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT HN30 1 N30 CONECT HN3A 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 END HET 00X 22 HETNAM 00X (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol FORMUL 00X C9 H11 N1 O1 RESIDUE 00Y 33 CONECT C 4 O CA C1X H33 CONECT N 3 CA HN H2 CONECT O 2 C H34 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C1X 3 C N1X S1X CONECT N1X 2 C1X C2X CONECT S1X 2 C1X C3X CONECT C2X 3 N1X C3X H2X CONECT C3X 3 S1X C2X H3X CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H2X 1 C2X CONECT H3X 1 C3X CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 CONECT H33 1 C CONECT H34 1 O CONECT H2 1 N END HET 00Y 33 HETNAM 00Y 1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl HETNAM 2 00Y ]guanidine FORMUL 00Y C9 H17 N5 O1 S1 RESIDUE 010 16 CONECT C 4 O C6 H HA CONECT O 2 C HO CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C C1 C5 CONECT H 1 C CONECT HA 1 C CONECT HO 1 O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET 010 16 HETNAM 010 phenylmethanol FORMUL 010 C7 H8 O RESIDUE 011 25 CONECT C5 4 C4 C6 HAA HAAA CONECT C4 4 C5 C3 HAB HABA CONECT O 1 C CONECT C6 4 C5 C7 HAU HAUA CONECT C3 4 C4 C2 HAV HAVA CONECT C7 4 C6 N HAW HAWA CONECT C2 4 C3 C HAX HAXA CONECT N 3 C7 H H2 CONECT C 3 O C2 OXT CONECT HAA 1 C5 CONECT HAAA 1 C5 CONECT HAB 1 C4 CONECT HABA 1 C4 CONECT HAU 1 C6 CONECT HAUA 1 C6 CONECT HAV 1 C3 CONECT HAVA 1 C3 CONECT HAW 1 C7 CONECT HAWA 1 C7 CONECT HAX 1 C2 CONECT HAXA 1 C2 CONECT H 1 N CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 011 25 HETNAM 011 7-aminoheptanoic acid FORMUL 011 C7 H15 N O2 RESIDUE 012 79 CONECT C 3 O N C30 CONECT O 1 C CONECT N 3 C CA HN CONECT CA 4 N CB C1 HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 CA OG C2 H1 CONECT OG 2 C1 HOG CONECT C2 4 C1 N2 H2 H2A CONECT N2 3 C2 C20 HN2 CONECT C20 4 N2 C21 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N27 CONECT C26 3 C21 C25 H26 CONECT N27 3 C25 C28 C29 CONECT C28 4 N27 H28 H28A H28B CONECT C29 4 N27 H29 H29A H29B CONECT C30 4 C N31 C35 H30 CONECT N31 3 C30 C32 HN31 CONECT C32 3 N31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 C36 CONECT C35 4 C30 N34 H35 H35A CONECT C36 4 N34 C41 H36 H36A CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 O47 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C46 H45 CONECT C46 3 C41 C45 H46 CONECT O47 2 C43 C48 CONECT C48 4 O47 H48 H48A H48B CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 C1 CONECT HOG 1 OG CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT HN31 1 N31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 END HET 012 79 HETSYN 012 (S)-1-(3-methoxy-benzyl)-2-oxo-imidazolidine-4-carboxyl HETSYN 2 012 ic acid[(1S,2R)-1-benzyl-3-(3-dimethylamino-benzylamino HETSYN 3 012 )-2-hydroxy-propyl]-amide HETNAM 012 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]am HETNAM 2 012 ino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazol HETNAM 3 012 idine-4-carboxamide FORMUL 012 C31 H39 N5 O4 RESIDUE 013 15 CONECT C1 3 C2 N5 H1 CONECT C2 3 C1 S3 C6 CONECT S3 2 C2 C4 CONECT C4 3 S3 N5 H4 CONECT N5 2 C1 C4 CONECT C6 4 C2 O7 H61 H62A CONECT O7 2 C6 C10 CONECT C10 3 O7 O24 OXT CONECT O24 1 C10 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62A 1 C6 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 013 15 HETNAM 013 1,3-thiazol-5-ylmethyl hydrogen carbonate FORMUL 013 C5 H5 N1 O3 S1 RESIDUE 014 25 CONECT F 1 C8 CONECT CL 1 C10 CONECT C1 3 O1 C2 O2 CONECT N1 2 N2 C3 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C4 CONECT N2 3 N1 C4 C5 CONECT O2 1 C1 CONECT C3 3 N1 C2 H3 CONECT N3 3 C5 C6 HN3 CONECT C4 3 C2 N2 H4 CONECT N4 2 C5 C12 CONECT C5 3 N2 N3 N4 CONECT C6 3 N3 C7 C12 CONECT C7 3 C6 C8 H7 CONECT C8 3 F C7 C10 CONECT C10 3 CL C8 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 N4 C6 C11 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H11 1 C11 CONECT HN3 1 N3 END HET 014 25 HETNAM 014 1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazole- HETNAM 2 014 4-carboxylic acid FORMUL 014 C11 H6 Cl1 F1 N4 O2 RESIDUE 015 45 CONECT N11 3 C12 H11 H2 CONECT C12 4 N11 C13 C26 H12 CONECT C13 4 C12 C14 O41 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C44 N58 H15 CONECT C26 4 C12 C28 H261 H262 CONECT C28 3 C26 C31 C35 CONECT C31 3 C28 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C28 C34 H35 CONECT O41 2 C13 HO4 CONECT C44 4 C15 C45 H441 H442 CONECT C45 3 C44 C48 C52 CONECT C48 3 C45 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C50 C52 H51 CONECT C52 3 C45 C51 H52 CONECT N58 3 C15 H58 H1 CONECT H11 1 N11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO4 1 O41 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H52 1 C52 CONECT H58 1 N58 CONECT H2 1 N11 CONECT H1 1 N58 END HET 015 45 HETNAM 015 (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol FORMUL 015 C18 H24 N2 O1 RESIDUE 016 86 CONECT N30 3 C31 C55 HN30 CONECT O30 2 C35 HO30 CONECT C31 4 N30 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O30 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H39 H39A CONECT C40 3 O40 C41 N60 CONECT O40 1 C40 CONECT C41 4 C40 O41 H41 H41A CONECT O41 2 C41 C42 CONECT C42 3 O41 C43 C48 CONECT C43 3 C42 C44 C45 CONECT C44 4 C43 H44 H44A H44B CONECT C45 3 C43 C46 H45 CONECT C46 3 C45 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C42 C47 C49 CONECT C49 4 C48 H49 H49A H49B CONECT C50 4 N50 S50 H50 H50A CONECT N50 3 C50 C54 C69 CONECT O50 1 C55 CONECT S50 2 C50 C51 CONECT C51 4 S50 C52 C53 C54 CONECT C52 4 C51 H52 H52A H52B CONECT C53 4 C51 H53 H53A H53B CONECT C54 4 N50 C51 C55 H54 CONECT C55 3 N30 O50 C54 CONECT C60 4 N60 C61 C68 H60 CONECT N60 3 C40 C60 HN60 CONECT O60 2 C68 HO60 CONECT C61 4 C60 C62 H61 H61A CONECT O61 1 C69 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C68 4 C60 O60 C69 H68 CONECT C69 3 N50 O61 C68 CONECT HN30 1 N30 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H52B 1 C52 CONECT H53 1 C53 CONECT H53A 1 C53 CONECT H53B 1 C53 CONECT H54 1 C54 CONECT H60 1 C60 CONECT HN60 1 N60 CONECT HO60 1 O60 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 END HET 016 86 HETSYN 016 KNI-10772 HETNAM 016 (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}- HETNAM 2 016 2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-di HETNAM 3 016 hydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-c HETNAM 4 016 arboxamide FORMUL 016 C35 H41 N3 O6 S1 RESIDUE 017 75 CONECT N1 3 C2 H11 H12 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H27 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H31 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 017 75 HETSYN 017 Darunavir; TMC114; UIC-94017 HETNAM 017 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[ HETNAM 2 017 (4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYD HETNAM 3 017 ROXYPROPYLCARBAMATE FORMUL 017 C27 H37 N3 O7 S RESIDUE 018 29 CONECT OAR 1 NAQ CONECT NAQ 3 OAR OAP CAI CONECT OAP 1 NAQ CONECT CAI 3 NAQ CAH CAJ CONECT CAH 3 CAI CAD HAH CONECT CAD 3 CAH CAC CAE CONECT CAC 4 CAD FAA FAG FAB CONECT FAA 1 CAC CONECT FAG 1 CAC CONECT FAB 1 CAC CONECT CAJ 3 CAI CAF NAK CONECT CAF 3 CAJ CAE HAF CONECT CAE 3 CAD CAF HAE CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAN CAS CONECT CAN 3 CAM SAO HAN CONECT SAO 2 CAN CAT CONECT CAT 3 SAO CAS HAT CONECT CAS 3 CAM CAT HAS CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAN 1 CAN CONECT HAT 1 CAT CONECT HAS 1 CAS END HET 018 29 HETNAM 018 2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)anil HETNAM 2 018 ine FORMUL 018 C12 H9 F3 N2 O2 S1 RESIDUE 019 28 CONECT C21 3 N74 O76 OXT CONECT N74 3 C21 C75 C95 CONECT C75 4 N74 C77 H751 H752 CONECT O76 1 C21 CONECT C77 3 C75 C80 N83 CONECT C80 3 C77 S81 H80 CONECT S81 2 C80 C82 CONECT C82 3 S81 N83 C85 CONECT N83 2 C77 C82 CONECT C85 4 C82 C86 C90 H85 CONECT C86 4 C85 H861 H862 H863 CONECT C90 4 C85 H901 H902 H903 CONECT C95 4 N74 H951 H952 H953 CONECT H751 1 C75 CONECT H752 1 C75 CONECT H80 1 C80 CONECT H85 1 C85 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H901 1 C90 CONECT H902 1 C90 CONECT H903 1 C90 CONECT H951 1 C95 CONECT H952 1 C95 CONECT H953 1 C95 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 019 28 HETNAM 019 methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbami HETNAM 2 019 c acid FORMUL 019 C9 H14 N2 O2 S1 RESIDUE 01A 99 CONECT O7A 2 P3A HO7A CONECT P3A 4 O7A O9A O8A O3A' CONECT O9A 2 P3A HO9A CONECT O8A 1 P3A CONECT O3A' 2 P3A C3A' CONECT C3A' 4 O3A' C2A' C4A' H3A' CONECT C2A' 4 C3A' O2A' C1A' H2A' CONECT O2A' 2 C2A' H2AA CONECT C1A' 4 C2A' N9A O4A' H1A' CONECT N9A 3 C1A' C4A C8A CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A HN6A HN6B CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H2A CONECT N3A 2 C4A C2A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT O4A' 2 C1A' C4A' CONECT C4A' 4 C3A' O4A' C5A' H4A' CONECT C5A' 4 C4A' O5A' H5A' H5AA CONECT O5A' 2 C5A' P1A CONECT P1A 4 O5A' O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A HO2A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A HO5A CONECT O6A 2 P2A CCP CONECT CCP 4 O6A CBP HCP HCPA CONECT CBP 4 CCP CDP CEP CAP CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT CAP 4 CBP OAP C9P HAP CONECT OAP 2 CAP HOAP CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P HN8P CONECT C7P 4 N8P C6P H7P H7PA CONECT C6P 4 C7P C5P H6P H6PA CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P HN4P CONECT C3P 4 N4P C2P H3P H3PA CONECT C2P 4 C3P S1P H2P H2PA CONECT S1P 2 C2P C1 CONECT C1 4 S1P C H1 H1A CONECT C 3 C1 O2 C1' CONECT O2 1 C CONECT C1' 3 C C6 C2 CONECT C6 3 C1' C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1' C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 CL4A CONECT CL4A 1 C4 CONECT HO7A 1 O7A CONECT HO9A 1 O9A CONECT H3A' 1 C3A' CONECT H2A' 1 C2A' CONECT H2AA 1 O2A' CONECT H1A' 1 C1A' CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H4A' 1 C4A' CONECT H5A' 1 C5A' CONECT H5AA 1 C5A' CONECT HO2A 1 O2A CONECT HO5A 1 O5A CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HN8P 1 N8P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT HN4P 1 N4P CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H3 1 C3 END HET 01A 99 HETNAM 01A 4-Chlorophenacyl-coenzyme A FORMUL 01A C29 H41 Cl1 N7 O17 P3 S1 RESIDUE 01B 27 CONECT CB 4 CA N C6 HB CONECT CA 4 CB O2 C HA CONECT N 3 CB H H2 CONECT O2 2 CA HO2 CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT C6 4 CB C7 H6 H6A CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT O 1 C CONECT HB 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HO2 1 O2 CONECT HXT 1 OXT CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 01B 27 HETNAM 01B (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid FORMUL 01B C10 H13 N O3 RESIDUE 01C 32 CONECT N 3 CA HN3 H2 CONECT CA 4 N CB C H25 CONECT CB 4 CA CG H261 H262 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 H30 CONECT CD2 3 CG CE2 CE3 CONECT CE2 3 CD2 NE1 CZ2 CONECT NE1 3 CD1 CE2 HN33 CONECT CZ2 3 CE2 CH2 H34 CONECT CH2 3 CZ2 CZ3 H35 CONECT CZ3 3 CH2 CE3 H36 CONECT CE3 3 CD2 CZ3 H37 CONECT C 3 CA O C1 CONECT O 1 C CONECT C1 4 C F11 F12 C2 CONECT F11 1 C1 CONECT F12 1 C1 CONECT C2 4 C1 F21 F22 F23 CONECT F21 1 C2 CONECT F22 1 C2 CONECT F23 1 C2 CONECT HN3 1 N CONECT H25 1 CA CONECT H261 1 CB CONECT H262 1 CB CONECT H30 1 CD1 CONECT HN33 1 NE1 CONECT H34 1 CZ2 CONECT H35 1 CH2 CONECT H36 1 CZ3 CONECT H37 1 CE3 CONECT H2 1 N END HET 01C 32 HETNAM 01C (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pen HETNAM 2 01C tan-3-one FORMUL 01C C13 H11 F5 N2 O1 RESIDUE 01E 87 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB H11 H12 H13 CONECT CG2 4 CB H21 H22 H23 CONECT CG3 4 CB H31 H32 H33 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA CONECT CB1 4 CA1 CG11 CG21 CG31 CONECT CG11 4 CB1 HG11 HG12 HG13 CONECT CG21 4 CB1 HG21 HG22 HG23 CONECT CG31 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 3 CB2 OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG CE1 CE2 CONECT CE1 3 ND2 CH1 HE1 CONECT CH1 3 CE1 CH2 HH1 CONECT CE2 3 ND2 CH2 HE2 CONECT CH2 3 CH1 CE2 HH2 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 4 CA3 O3 C11 H43 CONECT O3 2 C3 H44 CONECT CB3 4 CA3 HB1 HB21 HB31 CONECT C11 3 C3 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C4 H311 H321 CONECT C4 3 C31 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 I7 C8 CONECT I7 1 C7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H11 1 CG1 CONECT H12 1 CG1 CONECT H13 1 CG1 CONECT H21 1 CG2 CONECT H22 1 CG2 CONECT H23 1 CG2 CONECT H31 1 CG3 CONECT H32 1 CG3 CONECT H33 1 CG3 CONECT H 1 N CONECT HA 1 CA1 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HG31 1 CG31 CONECT HG32 1 CG31 CONECT HG33 1 CG31 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HE1 1 CE1 CONECT HH1 1 CH1 CONECT HE2 1 CE2 CONECT HH2 1 CH2 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB1 1 CB3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HN2 1 N21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H43 1 C3 CONECT H44 1 O3 END HET 01E 87 HETSYN 01E BILC 821 HETNAM 01E (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)- HETNAM 2 01E 3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-y HETNAM 3 01E l]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimet HETNAM 4 01E hyl-butanamide FORMUL 01E C31 H44 I N5 O6 RESIDUE 01F 12 CONECT C 3 O O1 OXT CONECT O 1 C CONECT O1 2 C C1 CONECT C1 4 O1 C2 H241 H242 CONECT C2 4 C1 H251 H252 H253 CONECT H241 1 C1 CONECT H242 1 C1 CONECT H251 1 C2 CONECT H252 1 C2 CONECT H253 1 C2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01F 12 HETNAM 01F ethyl hydrogen carbonate FORMUL 01F C3 H6 O3 RESIDUE 01G 61 CONECT CAA 4 CAC NAE HAA1 HAA2 CONECT CAC 4 CAA OAF HAC1 HAC2 CONECT OAF 2 CAC CAD CONECT CAD 4 OAF CAB HAD1 HAD2 CONECT CAB 4 CAD NAE HAB1 HAB2 CONECT NAE 3 CAA CAB C8 CONECT C8 3 NAE N7 N9 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 2 PA HO2A CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB HO2B CONECT O1B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O3G O1G CONECT O2G 2 PG HO2G CONECT O3G 1 PG CONECT O1G 2 PG HO1G CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT HO1G 1 O1G END HET 01G 61 HETNAM 01G 8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphat HETNAM 2 01G e) FORMUL 01G C14 H23 N6 O15 P3 RESIDUE 01H 20 CONECT N1 3 C2 HN11 HN12 CONECT C2 4 N1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 N6 H51 H52 CONECT N6 3 C5 N7 HN6 CONECT N7 3 N6 HN7 H2 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HN6 1 N6 CONECT HN7 1 N7 CONECT H2 1 N7 END HET 01H 20 HETNAM 01H 4-hydrazinylbutan-1-amine FORMUL 01H C4 H13 N3 RESIDUE 01I 30 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC CAK CONECT CAC 3 CAB CAD OAM CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH CAN CONECT CAH 3 CAG CAI OAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT CAK 3 CAB CAL HAK CONECT CAL 3 CAK OAM CAR CONECT OAM 2 CAC CAL CONECT CAN 3 CAG CAO HAN CONECT CAO 3 CAN OAP CAQ CONECT OAP 2 CAH CAO CONECT CAQ 3 CAO OAT OAU CONECT CAR 3 CAL OAS OAV CONECT OAS 1 CAR CONECT OAT 2 CAQ HOAT CONECT OAU 1 CAQ CONECT OAV 2 CAR HOAV CONECT HAA 1 CAA CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HOAT 1 OAT CONECT HOAV 1 OAV END HET 01I 30 HETNAM 01I naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid FORMUL 01I C16 H8 O6 RESIDUE 01J 50 CONECT C10 3 O10 C11 OXT CONECT O10 1 C10 CONECT C11 4 C10 C12 N13 H11 CONECT C12 4 C11 C21 C31 H12 CONECT N13 3 C11 C14 HN3 CONECT C14 4 N13 O14 N41 H14 CONECT O14 2 C14 HO4 CONECT C21 3 C12 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C31 3 C12 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT N41 3 C14 C42 C46 CONECT C42 4 N41 C43 H421 H422 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 C45 CONECT C45 4 O44 C46 H451 H452 CONECT C46 4 N41 C45 H461 H462 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HN3 1 N13 CONECT H14 1 C14 CONECT HO4 1 O14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 01J 50 HETNAM 01J N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phe HETNAM 2 01J nylalanine FORMUL 01J C20 H24 N2 O4 RESIDUE 01K 117 CONECT O1 2 P2 HO1 CONECT P2 4 O1 O3 O37 O38 CONECT O3 2 P2 P4 CONECT P4 4 O3 O5 O35 O36 CONECT O5 2 P4 C6 CONECT C6 4 O5 C7 H6 H6A CONECT C7 4 C6 C8 C9 C10 CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 C7 H9 H9A H9B CONECT C10 4 C7 O11 C12 H10 CONECT O11 2 C10 HO11 CONECT C12 3 C10 N13 O34 CONECT N13 3 C12 C14 HN13 CONECT C14 4 N13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 N17 O33 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 S20 H19 H19A CONECT S20 2 C19 C21 CONECT C21 4 S20 C22 H21 H21A CONECT C22 3 C21 NZ O32 CONECT NZ 3 C22 CE HNZ CONECT CE 4 NZ CD HE HEA CONECT CD 4 CE CG HD HDA CONECT CG 4 CD CB HG HGA CONECT CB 4 CG CA HB HBA CONECT CA 4 CB N C HA CONECT N 3 CA C61 HN CONECT C 3 CA O N64 CONECT O 1 C CONECT O33 1 C16 CONECT O34 1 C12 CONECT O35 1 P4 CONECT O36 2 P4 HO36 CONECT O37 1 P2 CONECT O38 2 P2 C39 CONECT C40 4 C41 C39 O60 H40 CONECT C41 4 C40 O42 C47 H41 CONECT O45 2 P43 HO45 CONECT O46 2 P43 HO46 CONECT C54 3 N50 C53 N55 CONECT C63 4 C61 H63 H63A H63B CONECT C61 3 N C63 O62 CONECT O62 1 C61 CONECT N64 3 C HN64 HN6A CONECT O32 1 C22 CONECT C39 4 O38 C40 H39 H39A CONECT O60 2 C40 C49 CONECT O42 2 C41 P43 CONECT P43 4 O45 O46 O42 O44 CONECT O44 1 P43 CONECT C47 4 C41 O48 C49 H47 CONECT O48 2 C47 HO48 CONECT C49 4 O60 C47 N50 H49 CONECT N50 3 C54 C49 C51 CONECT C51 3 N50 N52 H51 CONECT N52 2 C51 C53 CONECT C53 3 C54 N52 C58 CONECT N55 2 C54 C56 CONECT C56 3 N55 N57 H56 CONECT N57 2 C56 C58 CONECT C58 3 C53 N57 N59 CONECT N59 3 C58 HN59 HN5A CONECT HO1 1 O1 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT HO11 1 O11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HNZ 1 NZ CONECT HE 1 CE CONECT HEA 1 CE CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HGA 1 CG CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HN 1 N CONECT HO36 1 O36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT HO45 1 O45 CONECT HO46 1 O46 CONECT H63 1 C63 CONECT H63A 1 C63 CONECT H63B 1 C63 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H47 1 C47 CONECT HO48 1 O48 CONECT H49 1 C49 CONECT H51 1 C51 CONECT H56 1 C56 CONECT HN59 1 N59 CONECT HN5A 1 N59 END HET 01K 117 HETSYN 01K Lysine-COENZYME A derivative HETNAM 01K [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(p HETNAM 2 01K hosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-car HETNAM 3 01K bamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thi HETNAM 4 01K a-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate FORMUL 01K C31 H53 N10 O19 P3 S1 RESIDUE 01L 24 CONECT C1 4 O2 H11A H12A H13 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22A CONECT C3 4 C2 C4 H31 H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 B N6 H5 CONECT B 3 C5 O1A O1B CONECT O1A 2 B HOA CONECT O1B 2 B HOB CONECT N6 3 C5 HN6 H2 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT HOA 1 O1A CONECT HOB 1 O1B CONECT HN6 1 N6 CONECT H2 1 N6 END HET 01L 24 HETNAM 01L [(1R)-1-amino-4-methoxybutyl]boronic acid FORMUL 01L C5 H14 B1 N1 O3 RESIDUE 01M 25 CONECT C27 3 O28 C29 OXT CONECT O28 1 C27 CONECT C29 4 C27 C30 C34 H29 CONECT C30 4 C29 N31 H301 H302 CONECT N31 3 C30 C32 C35 CONECT C32 4 N31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C29 C33 H341 H342 CONECT C35 3 N31 N37 N36 CONECT N37 2 C35 HN7 CONECT N36 3 C35 HN61 HN62 CONECT H29 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT HN7 1 N37 CONECT HN61 1 N36 CONECT HN62 1 N36 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 01M 25 HETNAM 01M (3S)-1-carbamimidoylpiperidine-3-carboxylic acid FORMUL 01M C7 H13 N3 O2 RESIDUE 01N 35 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C CB N H13 CONECT CB 4 CA CG H141 H142 CONECT CG 4 CB CD1 CD2 H15 CONECT CD1 4 CG CE1 H161 H162 CONECT CE1 4 CD1 CZ H171 H172 CONECT CZ 4 CE1 CE2 H181 H182 CONECT CE2 4 CZ CD2 H191 H192 CONECT CD2 4 CG CE2 H201 H202 CONECT N 3 CA C1 H5 CONECT C1 4 N C2 H211 H212 CONECT C2 3 C1 O21 O22 CONECT O21 2 C2 HO2 CONECT O22 1 C2 CONECT H13 1 CA CONECT H141 1 CB CONECT H142 1 CB CONECT H15 1 CG CONECT H161 1 CD1 CONECT H162 1 CD1 CONECT H171 1 CE1 CONECT H172 1 CE1 CONECT H181 1 CZ CONECT H182 1 CZ CONECT H191 1 CE2 CONECT H192 1 CE2 CONECT H201 1 CD2 CONECT H202 1 CD2 CONECT H5 1 N CONECT H211 1 C1 CONECT H212 1 C1 CONECT HO2 1 O21 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 01N 35 HETNAM 01N N-(carboxymethyl)-3-cyclohexyl-D-alanine FORMUL 01N C11 H19 N1 O4 RESIDUE 01O 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01O 23 HETNAM 01O 4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01O C7 H12 N4 RESIDUE 01P 56 CONECT C1 3 C23 C24 H1 CONECT N1 3 C3 C5 C15 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H2 H2A CONECT N2 3 C18 C24 HN2 CONECT O2 2 C14 C17 CONECT C3 4 N1 C2 H3 H3A CONECT N3 2 C21 C22 CONECT C4 3 N4 N5 N6 CONECT N4 2 C4 C23 CONECT C5 4 N1 C6 H5 H5A CONECT N5 2 C4 C24 CONECT C6 4 O1 C5 H6 H6A CONECT N6 3 C4 C12 HN6 CONECT C7 3 C8 C20 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C21 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 N6 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 O2 C13 C15 CONECT C15 3 N1 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 4 O2 H17 H17A H17B CONECT C18 3 N2 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C7 C19 C21 CONECT C21 3 N3 C10 C20 CONECT C22 3 N3 C18 H22 CONECT C23 3 C1 N4 H23 CONECT C24 3 C1 N2 N5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 END HET 01P 56 HETNAM 01P N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinoli HETNAM 2 01P n-3-yl)pyrimidine-2,4-diamine FORMUL 01P C24 H24 N6 O2 RESIDUE 01Q 23 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C6 HN3 H2 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 CONECT H2 1 N3 END HET 01Q 23 HETNAM 01Q 5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide FORMUL 01Q C7 H12 N4 RESIDUE 01R 21 CONECT N19 3 C20 H19 H2 CONECT C20 4 N19 C30 H201 H202 CONECT C30 4 C20 N27 H301 H302 CONECT N27 3 C30 C21 H27 CONECT C21 3 N27 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT H19 1 N19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H2 1 N19 END HET 01R 21 HETNAM 01R N-(pyridin-4-yl)ethane-1,2-diamine FORMUL 01R C7 H11 N3 RESIDUE 01S 43 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 HB11 HB21 HB3 CONECT N2 3 C2 CA2 H1 CONECT CA2 4 N2 C3 HA2 HA3 CONECT C3 3 CA2 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 HN1 HN2 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HN1 1 N3 CONECT HN2 1 N3 END HET 01S 43 HETNAM 01S N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alany HETNAM 2 01S lglycinamide FORMUL 01S C12 H22 N4 O5 RESIDUE 01T 56 CONECT C5 3 C6 N4 C11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 C10 C9 CONECT C8 4 C7 H8 H8A H8B CONECT C10 4 C7 H10 H10A H10B CONECT C15 3 C16 C3 C14 CONECT C17 3 O19 O18 C16 CONECT C20 3 C21 C26 C14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C20 C25 H26 CONECT O19 2 C17 HO19 CONECT O18 1 C17 CONECT C16 4 C15 C17 H16 H16A CONECT C3 3 C15 C2 N4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT N4 2 C5 C3 CONECT C9 4 C7 H9 H9A H9B CONECT C11 3 C5 C12 C14 CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C12 HN13 HN1A CONECT C14 3 C15 C20 C11 CONECT C25 3 C26 C23 H25 CONECT C23 3 C22 C24 C25 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT HO19 1 O19 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H25 1 C25 END HET 01T 56 HETSYN 01T TAK-100 HETNAM 01T [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-me HETNAM 2 01T thylphenyl)pyridin-3-yl]acetic acid FORMUL 01T C22 H30 N2 O2 RESIDUE 01U 18 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H2 1 N25 END HET 01U 18 HETNAM 01U 1,3-benzothiazole-2,6-diamine FORMUL 01U C7 H7 N3 S1 RESIDUE 01V 17 CONECT N' 3 CA' HN' H2 CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT H2 1 N' END HET 01V 17 HETNAM 01V 1-(2,5-dichlorophenyl)methanamine FORMUL 01V C7 H7 Cl2 N1 RESIDUE 01W 32 CONECT O52 1 N5 CONECT N5 3 O52 O5 C5 CONECT O5 1 N5 CONECT C5 3 N5 C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 N3 C2 CONECT N3 3 C3 O32 O3 CONECT O32 1 N3 CONECT O3 1 N3 CONECT C2 3 C7 C3 N13 CONECT N13 3 C2 C1 HN13 CONECT C1 4 N13 CB H11 H21 CONECT CB 4 C1 CA H1B H2B CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H6 1 C6 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HN13 1 N13 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H1B 1 CB CONECT H2B 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 01W 32 HETNAM 01W (2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate FORMUL 01W C10 H12 N4 O6 RESIDUE 01X 24 CONECT N' 3 CA' H' H2 CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH OXT CONECT OH 1 CH CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT H2 1 N' CONECT OXT 2 CH HXT CONECT HXT 1 OXT END HET 01X 24 HETNAM 01X [2-(aminomethyl)-4-chlorophenoxy]acetic acid FORMUL 01X C9 H10 Cl1 N1 O3 RESIDUE 01Y 22 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C45 H47 H47A CONECT C45 4 C44 C47 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Y 22 HETNAM 01Y (cyclopentyloxy)acetic acid FORMUL 01Y C7 H12 O3 RESIDUE 01Z 25 CONECT O32 1 C14 CONECT C14 3 O32 C5 OXT CONECT C5 4 C14 O21 H5 H5A CONECT O21 2 C5 C44 CONECT C44 4 O21 C49 C45 H44 CONECT C49 4 C44 C48 H49 H49A CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C44 C46 H45 H45A CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H44 1 C44 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 01Z 25 HETNAM 01Z (cyclohexyloxy)acetic acid FORMUL 01Z C8 H14 O3 RESIDUE 020 29 CONECT FAB 1 CAC CONECT CAC 4 FAB FAG FAA CAD CONECT FAG 1 CAC CONECT FAA 1 CAC CONECT CAD 3 CAC CAE CAH CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAE CAJ HAF CONECT CAH 3 CAD CAI HAH CONECT CAI 3 CAH NAQ CAJ CONECT NAQ 3 CAI OAR OAP CONECT OAR 1 NAQ CONECT OAP 1 NAQ CONECT CAJ 3 CAF CAI NAK CONECT NAK 3 CAJ CAL HNAK CONECT CAL 4 NAK CAM HAL HALA CONECT CAM 3 CAL CAS OAN CONECT CAS 3 CAM CAT HAS CONECT OAN 2 CAM CAO CONECT CAO 3 OAN CAT HAO CONECT CAT 3 CAS CAO HAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HNAK 1 NAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAS 1 CAS CONECT HAO 1 CAO CONECT HAT 1 CAT END HET 020 29 HETNAM 020 N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline FORMUL 020 C12 H9 F3 N2 O3 RESIDUE 021 23 CONECT C14 3 O32 C15 OXT CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT OXT 2 C14 HXT CONECT HXT 1 OXT END HET 021 23 HETNAM 021 N-cyclopentylglycine FORMUL 021 C7 H13 N1 O2 RESIDUE 022 53 CONECT C1 3 N2 N5 H1 CONECT N2 3 C1 C3 C11 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C1 C4 CONECT C11 3 N2 C13 C17 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 H16 CONECT C17 3 C11 C16 H17 CONECT C24 3 C15 C26 N29 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 N29 C35 CONECT N29 3 C24 C28 C45 CONECT C35 4 C28 C37 H35 H35A CONECT C37 4 C35 C38 H37 H37A CONECT C38 3 C37 O41 O43 CONECT O41 1 C38 CONECT O43 2 C38 HO43 CONECT C45 3 N29 C47 C51 CONECT C47 3 C45 C48 C64 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 C58 CONECT C50 3 C49 C51 H50 CONECT C51 3 C45 C50 H51 CONECT C58 3 C49 O59 N62 CONECT O59 1 C58 CONECT N62 3 C58 HN62 HN6A CONECT C64 4 C47 H64 H64A H64B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO43 1 O43 CONECT H48 1 C48 CONECT H50 1 C50 CONECT H51 1 C51 CONECT HN62 1 N62 CONECT HN6A 1 N62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 END HET 022 53 HETSYN 022 N6022 HETNAM 022 3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-y HETNAM 2 022 l)phenyl]-1H-pyrrol-2-yl}propanoic acid FORMUL 022 C24 H22 N4 O3 RESIDUE 023 61 CONECT C25 4 N18 H251 H252 H253 CONECT N18 3 C25 C14 H18 CONECT C14 3 N18 O19 C10 CONECT O19 1 C14 CONECT C10 4 C14 C15 N5 H10 CONECT C15 4 C10 C22 C21 C20 CONECT C22 4 C15 H221 H222 H223 CONECT C21 4 C15 H211 H212 H213 CONECT C20 4 C15 H201 H202 H203 CONECT N5 3 C10 C2 H5 CONECT C2 3 N5 O6 C1 CONECT O6 1 C2 CONECT C1 4 C2 C3 C4 H1 CONECT C3 4 C1 C8 N7 H3 CONECT C8 4 C3 H81C H82C H83C CONECT N7 3 C3 O12 C11 CONECT O12 2 N7 H12 CONECT C11 3 N7 O16 H11 CONECT O16 1 C11 CONECT C4 4 C1 C9 H41C H42C CONECT C9 4 C4 C13 H91C H92C CONECT C13 4 C9 C17 H131 H132 CONECT C17 3 C13 C23 C24 CONECT C23 3 C17 C26 H23 CONECT C26 3 C23 C28 H26 CONECT C28 3 C26 C27 H28 CONECT C27 3 C28 C24 H27 CONECT C24 3 C17 C27 H24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H18 1 N18 CONECT H10 1 C10 CONECT H5 1 N5 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H12 1 O12 CONECT H11 1 C11 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H27 1 C27 END HET 023 61 HETNAM 023 N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHE HETNAM 2 023 NYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE FORMUL 023 C21 H33 N3 O4 RESIDUE 024 47 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 C6 CONECT C3 3 C2 C4 O20 CONECT C4 3 C3 C5 BR19 CONECT C5 3 S1 C4 C9 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 HO8 CONECT C9 3 C5 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N27 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT BR19 1 C4 CONECT O20 2 C3 C21 CONECT C21 4 O20 C22 H211 H212 CONECT C22 3 C21 O25 O26 CONECT O25 2 C22 HO25 CONECT O26 1 C22 CONECT N27 3 C11 C28 HN27 CONECT C28 4 N27 C30 C34 H28 CONECT C30 4 C28 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C28 C33 H341 H342 CONECT HO8 1 O8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO25 1 O25 CONECT HN27 1 N27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 END HET 024 47 HETNAM 024 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL HETNAM 2 024 ]THIOPHENE-2-CARBOXYLIC ACID FORMUL 024 C19 H20 Br1 N1 O5 S1 RESIDUE 025 19 CONECT C1 3 S11 C2 C10 CONECT S11 4 C1 O24 O25 O1 CONECT O24 1 S11 CONECT O25 1 S11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 F61 F1 F6 CONECT F61 1 C6 CONECT F1 1 C6 CONECT F6 1 C6 CONECT C10 3 C1 C5 H10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT O1 2 S11 H1 CONECT H1 1 O1 END HET 025 19 HETNAM 025 3-(trifluoromethyl)benzenesulfonic acid FORMUL 025 C7 H5 F3 O3 S1 RESIDUE 026 27 CONECT N26 3 C27 C31 H2 CONECT C27 4 N26 C28 H271 H272 CONECT C28 4 C27 N29 H281 H282 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H301 H302 CONECT C31 4 N26 C30 H311 H312 CONECT C32 4 N29 C33 H321 H322 CONECT C33 4 C32 C8 H331 H332 CONECT C8 4 C33 N9 H8C1 H8C2 CONECT N9 3 C8 H9N1 H9N2 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9N1 1 N9 CONECT H9N2 1 N9 CONECT H2 1 N26 END HET 026 27 HETNAM 026 3-(piperazin-1-yl)propan-1-amine FORMUL 026 C7 H17 N3 RESIDUE 027 55 CONECT N1 2 N2 C3 CONECT N2 3 N1 C4 C19 CONECT C3 3 N1 C6 N8 CONECT C4 3 N2 C5 O18 CONECT C5 3 C4 C6 C13 CONECT C6 3 C3 C5 C16 CONECT C7 3 N8 C9 N11 CONECT N8 3 C3 C7 HN8 CONECT C9 3 C7 C15 H9 CONECT N10 3 N11 C15 HN10 CONECT N11 2 C7 N10 CONECT N12 3 C14 C21 C22 CONECT C13 3 C5 C14 H13 CONECT C14 3 N12 C13 C20 CONECT C15 3 C9 N10 C26 CONECT C16 3 C6 C20 H16 CONECT N17 3 C23 C24 C25 CONECT O18 1 C4 CONECT C19 4 N2 C27 C28 H19 CONECT C20 3 C14 C16 H20 CONECT C21 4 N12 C24 H21 H21A CONECT C22 4 N12 C23 H22 H22A CONECT C23 4 N17 C22 H23 H23A CONECT C24 4 N17 C21 H24 H24A CONECT C25 4 N17 H25 H25A H25B CONECT C26 4 C15 H26 H26A H26B CONECT C27 4 C19 H27 H27A H27B CONECT C28 4 C19 H28 H28A H28B CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN10 1 N10 END HET 027 55 HETNAM 027 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl HETNAM 2 027 )amino]-2-(propan-2-yl)phthalazin-1(2H)-one FORMUL 027 C20 H27 N7 O1 RESIDUE 028 34 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM PAO PAP OAD CONECT PAO 4 CAN OAE OAF OAB CONECT OAE 1 PAO CONECT OAF 2 PAO HOAF CONECT OAB 2 PAO HOAB CONECT PAP 4 CAN OAG OAH OAC CONECT OAG 2 PAP HOAG CONECT OAH 2 PAP HOAH CONECT OAC 1 PAP CONECT OAD 2 CAN HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HOAF 1 OAF CONECT HOAB 1 OAB CONECT HOAG 1 OAG CONECT HOAH 1 OAH CONECT HOAD 1 OAD END HET 028 34 HETNAM 028 (1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL 028 C7 H18 O7 P2 RESIDUE 029 31 CONECT C1 4 C6 C2 H11A H12 CONECT C6 4 C1 C7 C5 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 N11 N10 CONECT N11 2 C9 H11 CONECT N10 3 C9 H101 H102 CONECT C5 4 C6 C4 H51 H52A CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C12 C2 H3 CONECT C12 3 C3 O13 OXT CONECT O13 1 C12 CONECT C2 4 C1 C3 H21 H22 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H11 1 N11 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H51 1 C5 CONECT H52A 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H3 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 029 31 HETNAM 029 cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid FORMUL 029 C9 H17 N3 O2 RESIDUE 02A 14 CONECT N 3 CA C26 H CONECT CA 4 N C C27 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C27 4 CA C26 H271 H272 CONECT C26 4 N C27 H261 H262 CONECT HA 1 CA CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 02A 14 HETNAM 02A (2S)-azetidine-2-carboxylic acid FORMUL 02A C4 H7 N O2 RESIDUE 02B 29 CONECT S20 4 O21 O22 C11 O1 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C11 3 S20 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O11 CONECT C15 3 C14 C16 H151 CONECT C16 3 C11 C15 C10 CONECT C17 4 C12 H171 H172 H173 CONECT C18 4 C13 H181 H182 H183 CONECT C10 4 C16 H101 H102 H103 CONECT O11 2 C14 C19 CONECT C19 4 O11 H191 H192 H193 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT O1 2 S20 H1 CONECT H1 1 O1 END HET 02B 29 HETNAM 02B 4-methoxy-2,3,6-trimethylbenzenesulfonic acid FORMUL 02B C10 H14 O4 S1 RESIDUE 02C 18 CONECT C1 3 C2 S5 H1 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 C7 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 H71 H72 CONECT N8 3 C7 HN8 H2 CONECT N28 2 C6 HN28 CONECT N29 3 C6 H291 H292 CONECT H1 1 C1 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT HN28 1 N28 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H2 1 N8 END HET 02C 18 HETNAM 02C 2-(aminomethyl)-1,3-thiazole-4-carboximidamide FORMUL 02C C5 H8 N4 S1 RESIDUE 02D 19 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S5 C9 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 HN81 HN82 CONECT C9 4 C4 N10 H91 H92 CONECT N10 3 C9 HN10 H1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT HN81 1 N8 CONECT HN82 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN10 1 N10 CONECT H1 1 N10 END HET 02D 19 HETNAM 02D 5-(aminomethyl)thiophene-2-carboximidamide FORMUL 02D C6 H9 N3 S1 RESIDUE 02E 46 CONECT OP1 2 P HOP1 CONECT OP4 2 P H50 CONECT OP3 2 P C61 CONECT C1 4 O2 HC11 HC12 HC13 CONECT C2 3 C3 O2 H2 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 C5 HC41 HC42 CONECT C5 4 C4 P N6 HC5 CONECT O2 2 C1 C2 CONECT C61 3 OP3 C411 C421 CONECT OP2 2 P C51 CONECT C51 3 OP2 C52 C56 CONECT C52 3 C51 C53 H52 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C56 3 C51 C55 H56 CONECT N6 3 C5 HN6 H1 CONECT C411 3 C61 C451 H441 CONECT C421 3 C61 C431 H451 CONECT C431 3 C421 C441 H461 CONECT C441 3 C431 C451 H47 CONECT C451 3 C411 C441 H48 CONECT HOP1 1 OP1 CONECT H50 1 OP4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC13 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H56 1 C56 CONECT HN6 1 N6 CONECT H441 1 C411 CONECT H451 1 C421 CONECT H461 1 C431 CONECT H47 1 C441 CONECT H48 1 C451 CONECT H1 1 N6 END HET 02E 46 HETNAM 02E (E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-met HETNAM 2 02E hoxy-but-3-en-1-amine FORMUL 02E C17 H22 N1 O5 P1 RESIDUE 02F 25 CONECT P 4 C5 OP1 OP2 OP3 CONECT C1 4 O2 H1 H1A H1B CONECT C2 4 O2 C3 H2 H2A CONECT O2 2 C1 C2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 P C4 N6 H5 CONECT N6 3 C5 HN6 H6 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 N6 END HET 02F 25 HETNAM 02F [(1S)-1-amino-4-methoxybutyl]phosphonic acid FORMUL 02F C5 H14 N1 O4 P1 RESIDUE 02G 23 CONECT C2 4 CA C H01 H01A CONECT C7 4 C6 S H02 H02A CONECT C6 4 C7 C5 H03 H03A CONECT C5 3 C6 C4 H04 CONECT C4 3 C5 CA H05 CONECT CA 4 C2 C4 O2 HA CONECT C 3 C2 O OXT CONECT O2 2 CA H2 CONECT O 1 C CONECT S 2 C7 HS30 CONECT H01 1 C2 CONECT H01A 1 C2 CONECT H02 1 C7 CONECT H02A 1 C7 CONECT H03 1 C6 CONECT H03A 1 C6 CONECT H04 1 C5 CONECT H05 1 C4 CONECT HA 1 CA CONECT HS30 1 S CONECT H2 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 02G 23 HETNAM 02G (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid FORMUL 02G C7 H12 O3 S RESIDUE 02H 54 CONECT N1 3 C2 HN1 H1 CONECT C4 4 C7 C3 H4 H4A CONECT C5 4 C15 C2 H5 H5A CONECT C7 4 C4 C8 N6 H7 CONECT C8 4 C7 C9 H8 H8A CONECT C10 3 C9 C11 H10 CONECT C13 3 C12 C14 H13 CONECT C15 3 C5 C20 C16 CONECT C17 3 C16 C18 H17 CONECT C20 3 C15 C19 H20 CONECT C2 4 N1 C5 C3 H2 CONECT C3 4 C4 C2 O51 H3 CONECT N6 3 C7 HN6 H6 CONECT C9 3 C8 C10 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C9 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C19 C44 CONECT C19 3 C20 C18 H19 CONECT C44 3 C18 C45 C49 CONECT C45 3 C44 N46 H45 CONECT N46 2 C45 C47 CONECT C47 3 N46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C44 C48 H49 CONECT O51 2 C3 HO51 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN6 1 N6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT HO51 1 O51 CONECT H1 1 N1 CONECT H6 1 N6 END HET 02H 54 HETNAM 02H (2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phen HETNAM 2 02H yl]hexan-3-ol FORMUL 02H C23 H27 N3 O1 RESIDUE 02I 34 CONECT P 4 OP3 OP2 O5' OP1 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H1N6 H2N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 C5' CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT OP3 2 P HOP3 CONECT C2' 4 C1' C3' H12' H22' CONECT OP2 2 P HOP2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C8 C4' O5' H5' CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT H1N6 1 N6 CONECT H2N6 1 N6 CONECT H1' 1 C1' CONECT H12' 1 C2' CONECT H22' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT OP1 1 P END HET 02I 34 HETNAM 02I (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H HETNAM 2 02I -7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphat HETNAM 3 02I e FORMUL 02I C10 H12 N5 O6 P1 RESIDUE 02J 14 CONECT C4 3 C5 CA H4 CONECT C5 3 C4 C6 O1 CONECT C6 4 C5 H6 H6A H6B CONECT O1 2 C5 N CONECT N 2 O1 CA CONECT CA 3 C4 N C CONECT C 3 CA O OXT CONECT O 1 C CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 02J 14 HETNAM 02J 5-methyl-1,2-oxazole-3-carboxylic acid FORMUL 02J C5 H5 N O3 RESIDUE 02K 23 CONECT O 1 C CONECT CD 4 CG CE HAP HAPA CONECT CG 4 CD CB HAQ HAQA CONECT CE 4 CD CH HAR HARA CONECT CB 4 CG CA HB1 HB2 CONECT CH 4 CE CA HAT HATA CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT CA 4 CB CH N C CONECT HAP 1 CD CONECT HAPA 1 CD CONECT HAQ 1 CG CONECT HAQA 1 CG CONECT HAR 1 CE CONECT HARA 1 CE CONECT HB1 1 CB CONECT HB2 1 CB CONECT HAT 1 CH CONECT HATA 1 CH CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02K 23 HETNAM 02K 1-aminocyclohexanecarboxylic acid FORMUL 02K C7 H13 N O2 RESIDUE 02L 32 CONECT CA 4 C N CB HA CONECT C 3 CA O OXT CONECT N 3 CA H H2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG C36 HD21 CONECT C36 4 ND2 C37 H36 H36A CONECT C37 4 C36 C40 C38 C39 CONECT C40 4 C37 H40 H40A H40B CONECT C38 4 C37 H38 H38A H38B CONECT C39 4 C37 H39 H39A H39B CONECT O 1 C CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02L 32 HETSYN 02L N-beta-neopentyl asparagine HETNAM 02L N-(2,2-dimethylpropyl)-L-asparagine FORMUL 02L C9 H18 N2 O3 RESIDUE 02N 20 CONECT C20 4 C21 N16 H20 H20A CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C27 C25 CONECT C26 3 C21 C25 H26 CONECT N16 3 C20 HN16 H2 CONECT C23 3 C22 C24 H23 CONECT C27 4 C24 H27 H27A H27B CONECT C25 3 C24 C26 H25 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H22 1 C22 CONECT H26 1 C26 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H25 1 C25 CONECT H2 1 N16 END HET 02N 20 HETNAM 02N 1-(4-methylphenyl)methanamine FORMUL 02N C8 H11 N RESIDUE 02O 30 CONECT C 3 CA O OXT CONECT C41 4 C40 H41 H41A H41B CONECT C40 4 C41 C42 C43 C37 CONECT C42 4 C40 H42 H42A H42B CONECT C43 4 C40 H43 H43A H43B CONECT C37 3 C40 N36 N38 CONECT N36 2 C37 C1 CONECT N38 2 C37 O39 CONECT O39 2 N38 C1 CONECT C1 3 N36 O39 CB CONECT CB 4 C1 CA HB1 HB2 CONECT CA 4 C CB N HA CONECT N 3 CA H H2 CONECT O 1 C CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H42B 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 02O 30 HETNAM 02O 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-L-alanine FORMUL 02O C9 H15 N3 O3 RESIDUE 02P 54 CONECT N10 3 C8 HN10 HN1A CONECT C8 4 N10 C9 C7 H8 CONECT C9 3 C8 O12 N11 CONECT O12 1 C9 CONECT C7 4 C8 C4 H7 H7A CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C26 H3 CONECT C5 3 C4 C6 H5 CONECT C26 3 C3 C1 H26 CONECT C6 3 C5 C1 H6 CONECT C1 3 C26 C6 H1 CONECT N11 3 C9 C13 C14 CONECT C13 4 N11 C17 C15 H13 CONECT C17 3 C13 O28 N18 CONECT O28 1 C17 CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C14 H16 H16A CONECT C14 4 N11 C16 H14 H14A CONECT CL2 1 C23 CONECT N18 3 C17 C19 HN18 CONECT C19 4 N18 C20 H19 H19A CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 C25 C27 CONECT C22 3 C20 C23 H22 CONECT C23 3 CL2 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 N21 C24 H25 CONECT C27 4 N21 H27 H27A H27B CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H26 1 C26 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 02P 54 HETNAM 02P D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)met HETNAM 2 02P hyl]-L-prolinamide FORMUL 02P C21 H26 Cl1 N4 O2 1+ RESIDUE 02Q 24 CONECT C28 3 C9 O29 OXT CONECT C38 4 C33 H38 H38A H38B CONECT C33 3 C38 C34 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C37 H35 CONECT C37 3 C35 C36 H37 CONECT C36 3 C37 C32 H36 CONECT C32 3 C33 C36 C31 CONECT C31 4 C32 C9 H31 H31A CONECT C9 4 C28 C31 H9 H9A CONECT O29 1 C28 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H36 1 C36 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT OXT 2 C28 HXT CONECT HXT 1 OXT END HET 02Q 24 HETNAM 02Q 3-(2-methylphenyl)propanoic acid FORMUL 02Q C10 H12 O2 RESIDUE 02R 17 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL7 CONECT C8 4 N30 C1 H8 H8A CONECT N30 3 C8 HN30 H1 CONECT C1 3 C6 C8 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT CL7 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN30 1 N30 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 N30 END HET 02R 17 HETNAM 02R 1-(2-chlorophenyl)methanamine FORMUL 02R C7 H8 Cl1 N1 RESIDUE 02S 29 CONECT C8 3 C27 C34 C30 CONECT C27 3 C8 O28 OXT CONECT O28 1 C27 CONECT C34 3 C8 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C30 3 C8 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 O35 CONECT O35 2 C32 C36 CONECT C36 4 O35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C37 C41 H42 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 02S 29 HETNAM 02S 4-(benzyloxy)benzoic acid FORMUL 02S C14 H12 O3 RESIDUE 02T 17 CONECT C4 3 C5 S3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 H7 H7A H7B CONECT S3 2 C4 C1 CONECT C1 3 C6 S3 C2 CONECT C2 4 C1 N29 H2 H2A CONECT N29 3 C2 HN29 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN29 1 N29 CONECT H1 1 N29 END HET 02T 17 HETNAM 02T 1-(3-methylthiophen-2-yl)methanamine FORMUL 02T C6 H9 N1 S1 RESIDUE 02U 51 CONECT C 3 O OXT CH3 CONECT O 1 C CONECT OXT 2 C HXT CONECT CH3 4 C H1 H2 C1 CONECT HXT 1 OXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT C1 4 CH3 C2 H3 H4 CONECT C2 4 C1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 4 C5 C7 H13 H14 CONECT C7 3 C6 C8 H15 CONECT C8 3 C7 C9 H16 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 4 C10 C12 H21 H22 CONECT C12 4 C11 C13 C14 H23 CONECT C13 4 C12 H24 H25 H26 CONECT C14 4 C12 C15 H27 H28 CONECT C15 4 C14 H29 H30 H31 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C11 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C15 END HET 02U 51 HETNAM 02U 14-methylhexadec-9-enoic acid FORMUL 02U C17 H32 O2 RESIDUE 02V 25 CONECT N 3 C1 CA H CONECT C1 4 N H17 H17A H17B CONECT CA 4 N C19 C HA CONECT C19 3 CA C20 C21 CONECT C20 3 C19 C22 H20 CONECT C21 3 C19 C23 H21 CONECT C22 3 C20 C24 H1 CONECT C23 3 C21 C24 O2 CONECT C24 3 C22 C23 O1 CONECT C 3 CA O OXT CONECT O 1 C CONECT O2 2 C23 HO81 CONECT H17 1 C1 CONECT H17A 1 C1 CONECT H17B 1 C1 CONECT HA 1 CA CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO81 1 O2 CONECT H 1 N CONECT H1 1 C22 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT O1 2 C24 H3 CONECT H3 1 O1 END HET 02V 25 HETNAM 02V (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid FORMUL 02V C9 H11 N O4 RESIDUE 02W 26 CONECT C1 4 C2 N4 H1 H1A CONECT C2 4 C1 N1 H2 H2A CONECT N1 3 C2 HN1 H3 CONECT C14 3 C15 C19 N3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 N4 CONECT N3 2 C14 C20 CONECT N4 3 C1 C19 C20 CONECT C20 3 N3 N4 C21 CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN1 1 N1 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H3 1 N1 END HET 02W 26 HETNAM 02W 2-(2-methyl-1H-benzimidazol-1-yl)ethanamine FORMUL 02W C10 H13 N3 RESIDUE 02X 23 CONECT C3 3 O1 C4 OXT CONECT O1 1 C3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 C7 H5 CONECT C6 4 C5 C8 C9 H6 CONECT C7 3 C5 O2 O3 CONECT O2 1 C7 CONECT C8 4 C6 H8 H8A H8B CONECT C9 4 C6 H9 H9A H9B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT OXT 2 C3 HXT CONECT HXT 1 OXT CONECT O3 2 C7 H1 CONECT H1 1 O3 END HET 02X 23 HETSYN 02X 2-Isopropylmaleic acid HETNAM 02X (2S)-2-(propan-2-yl)butanedioic acid FORMUL 02X C7 H12 O4 RESIDUE 02Y 22 CONECT N 3 CA H H2 CONECT CA 4 N C2 HA C CONECT C2 4 CA C3 HB1 HB2 CONECT C3 4 C2 C4 H8 H9 CONECT C4 3 C3 O2 C6 CONECT O 1 C CONECT O2 1 C4 CONECT C6 4 C4 N2 H42 H10 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 C2 CONECT HB2 1 C2 CONECT H8 1 C3 CONECT H9 1 C3 CONECT N2 2 C6 N3 CONECT N3 1 N2 CONECT H42 1 C6 CONECT H2 1 N CONECT H10 1 C6 CONECT C 3 CA O OXT CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 02Y 22 HETNAM 02Y 6-diazonio-5-oxo-L-norleucine FORMUL 02Y C6 H10 N3 O3 RESIDUE 02Z 26 CONECT C1 3 C12 O21 N22 CONECT N1 2 C13 C14 CONECT S1 2 C12 C14 CONECT N2 3 C13 HN2 HN2A CONECT N3 3 C14 C15 HN3 CONECT C12 3 C1 S1 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 1 C1 CONECT N22 3 C1 HN22 HN2B CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2B 1 N22 END HET 02Z 26 HETNAM 02Z 4-amino-2-(phenylamino)-1,3-thiazole-5-carboxamide FORMUL 02Z C10 H10 N4 O1 S1 RESIDUE 030 25 CONECT C21 3 O22 O23 OXT CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H28 H28A CONECT C29 4 C28 C30 O41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H31A CONECT O41 2 C29 HO41 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO41 1 O41 CONECT OXT 2 C21 HXT CONECT HXT 1 OXT END HET 030 25 HETNAM 030 (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]fura HETNAM 2 030 n-5-yl hydrogen carbonate FORMUL 030 C8 H12 O5 RESIDUE 031 81 CONECT O39 2 C40 C2 CONECT C40 4 O39 H40 H40A H40B CONECT C2 3 O39 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 N15 H13 CONECT C14 4 C13 C47 H14 H14A CONECT N15 3 C13 C45 HN15 CONECT C45 3 N15 O46 C47 CONECT O46 1 C45 CONECT C47 4 C14 C45 H47 H47A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C25 CONECT C24 4 C25 C31 H24 H24A CONECT C25 4 O23 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 031 81 HETNAM 031 (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S, HETNAM 2 031 2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[ HETNAM 3 031 (2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate FORMUL 031 C30 H39 N3 O8 S1 RESIDUE 032 51 CONECT C10 3 C09 C11 CL13 CONECT C15 3 N14 C16 H15 CONECT C17 3 C16 C18 O19 CONECT C20 3 C21 C18 F26 CONECT C21 3 C20 C22 N27 CONECT C22 3 C21 C23 H22 CONECT C24 3 C18 C23 F25 CONECT C01 3 C02 C04 C07 CONECT C02 3 C01 N03 H02 CONECT N03 2 C02 C06 CONECT C04 3 C01 C05 H04 CONECT N14 3 C15 C06 H18 CONECT C16 3 C15 C17 C05 CONECT C05 3 C04 C16 C06 CONECT C06 3 N03 N14 C05 CONECT C07 3 C01 C08 C12 CONECT C18 3 C17 C20 C24 CONECT C23 3 C22 C24 H23 CONECT F25 1 C24 CONECT F26 1 C20 CONECT N27 3 C21 S28 HN27 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 H33 H33A H33B CONECT C08 3 C07 C09 H08 CONECT C09 3 C10 C08 H09 CONECT C11 3 C10 C12 H11 CONECT C12 3 C07 C11 H12 CONECT CL13 1 C10 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H02 1 C02 CONECT H04 1 C04 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H12 1 C12 CONECT O19 1 C17 CONECT H18 1 N14 END HET 032 51 HETSYN 032 Vemurafenib; PLX4032 HETNAM 032 N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl HETNAM 2 032 ]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide FORMUL 032 C23 H18 Cl F2 N3 O3 S RESIDUE 033 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 O13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 C9 C41 H7 CONECT C8 4 C7 H81 H82 H83 CONECT C9 4 C7 H91 H92 H93 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 O13 C14 CONECT O13 2 C4 C12 CONECT C14 3 C12 N15 O17 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C18 C22 CONECT O17 1 C14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C27 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 S37 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT S37 4 C30 N38 O39 O40 CONECT N38 3 S37 C41 H38 CONECT O39 1 S37 CONECT O40 1 S37 CONECT C41 4 C7 N38 C42 H41 CONECT C42 3 C41 O45 O50 CONECT O45 1 C42 CONECT O50 2 C42 H50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H38 1 N38 CONECT H41 1 C41 CONECT H50 1 O50 END HET 033 59 HETSYN 033 WAY033 HETNAM 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL HETNAM 2 033 -4-YL}SULFONYL)-L-VALINE FORMUL 033 C26 H24 N2 O6 S1 RESIDUE 034 58 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT CL3 1 C30 CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT CL6 1 C35 CONECT C7 3 N6 C8 C29 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C14 C18 C25 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C24 CONECT N21 3 C20 C22 HN21 CONECT C22 3 N21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C20 C23 C25 CONECT C25 3 C17 C24 H25 CONECT C26 3 C22 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 HO28 CONECT C29 3 C7 C30 C35 CONECT C30 3 CL3 C29 C32 CONECT C32 3 C30 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 CL6 C29 C34 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HO28 1 O28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN21 1 N21 END HET 034 58 HETNAM 034 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazo HETNAM 2 034 l-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid FORMUL 034 C28 H22 Cl2 N2 O4 RESIDUE 035 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 2 C1 HO8 CONECT O9 1 C1 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 1 P12 CONECT O14 2 P12 HO14 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO8 1 O8 CONECT HO14 1 O14 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET 035 35 HETNAM 035 (2S)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 035 C7 H16 O10 P2 RESIDUE 036 35 CONECT C1 3 C2 O8 O9 CONECT C2 4 C1 C3 O10 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O11 H7 H7A CONECT O8 1 C1 CONECT O9 2 C1 HO9 CONECT O10 2 C2 P12 CONECT O11 2 C7 P16 CONECT P12 4 O10 O13 O14 O15 CONECT O13 2 P12 HO13 CONECT O14 1 P12 CONECT O15 2 P12 HO15 CONECT P16 4 O11 O17 O18 O19 CONECT O17 2 P16 HO17 CONECT O18 2 P16 HO18 CONECT O19 1 P16 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HO9 1 O9 CONECT HO13 1 O13 CONECT HO15 1 O15 CONECT HO17 1 O17 CONECT HO18 1 O18 END HET 036 35 HETNAM 036 (2R)-2,7-bis(phosphonooxy)heptanoic acid FORMUL 036 C7 H16 O10 P2 RESIDUE 037 24 CONECT C 3 O CA OXT CONECT N 3 CA CD H CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CBE HB2 CONECT CG 4 CB CD CD2 HG2 CONECT CBE 4 CB CBF HBE HBEA CONECT CBF 4 CBE CD2 HBF HBFA CONECT CD 4 N CG HD2 HD3 CONECT CD2 4 CG CBF H1 HD2A CONECT HA 1 CA CONECT HB2 1 CB CONECT HG2 1 CG CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 CD2 CONECT HD2A 1 CD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET 037 24 HETNAM 037 (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylic HETNAM 2 037 acid FORMUL 037 C8 H13 N1 O2 RESIDUE 038 98 CONECT O1 1 C7 CONECT O2 1 C4 CONECT N3 3 C6 C7 HN3 CONECT C4 3 O2 C5 N2 CONECT N7 2 N6 C8 CONECT C5 4 C4 C6 N8 H5 CONECT N6 2 N7 N5 CONECT C6 4 N3 C5 H6 H6A CONECT N5 2 N6 N4 CONECT C7 3 O1 N3 C8 CONECT N4 3 N5 C8 HN4 CONECT C8 3 N7 C7 N4 CONECT N8 3 C5 HN8 HN8A CONECT N2 3 C4 C3 HN2 CONECT C3 4 N2 C2 C9 H3 CONECT C2 3 C3 O3 N1 CONECT O3 1 C2 CONECT C9 4 C3 C10 C11 H9 CONECT C10 4 C9 H10 H10A H10B CONECT C11 4 C9 H11 H11A H11B CONECT N1 3 C2 C1 HN1 CONECT C1 4 N1 C19 C12 H1 CONECT C19 3 C1 O4 N9 CONECT O4 1 C19 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C18 4 C13 H18 H18A H18B CONECT O5 2 C20 HO5 CONECT O6 1 C29 CONECT N9 3 C19 C21 HN9 CONECT C20 4 O5 C21 C22 C29 CONECT C21 4 N9 C20 H21 H21A CONECT C22 4 C20 C52 H22 H22A CONECT C23 3 C24 C28 C52 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 O6 C20 N10 CONECT C52 4 C22 C23 H52 H52A CONECT C36 3 O8 O7 C34 CONECT O8 1 C36 CONECT O7 2 C36 HO7 CONECT C34 3 C36 C33 C35 CONECT C33 3 C34 C30 H33 CONECT C30 3 C33 C31 N10 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C35 H32 CONECT C35 3 C34 C32 H35 CONECT N10 3 C29 C30 HN10 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN4 1 N4 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO5 1 O5 CONECT HN9 1 N9 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HO7 1 O7 CONECT H33 1 C33 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H35 1 C35 CONECT HN10 1 N10 END HET 038 98 HETNAM 038 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2 HETNAM 2 038 ,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-meth HETNAM 3 038 yl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-h HETNAM 4 038 ydroxy-4-phenyl-butanoyl]amino]benzoic acid FORMUL 038 C34 H46 N10 O8 RESIDUE 039 46 CONECT CAU 4 OAT HAU1 HAU2 HAU3 CONECT OAT 2 CAU CAP CONECT CAP 3 OAT CAQ CAH CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAJ HAR CONECT CAJ 3 CAR CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAP CAI NAG CONECT NAG 3 CAH CAF CAO CONECT CAF 3 NAG OAB CAE CONECT OAB 1 CAF CONECT CAE 3 CAF CAD CAM CONECT CAD 3 CAE CL CAC CONECT CL 1 CAD CONECT CAC 3 CAD CAK HAC CONECT CAK 3 CAC CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAE CAL NAN CONECT NAN 2 CAM CAO CONECT CAO 3 NAG NAN CAS CONECT CAS 4 CAO S6 HAS1 HAS2 CONECT S6 2 CAS C6 CONECT C6 3 S6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 C4 H9 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAU3 1 CAU CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAC 1 CAC CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2 1 C2 END HET 039 46 HETSYN 039 PIK-39 HETNAM 039 2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHEN HETNAM 2 039 YL)QUINAZOLIN-4(3H)-ONE FORMUL 039 C21 H15 Cl1 N6 O2 S1 RESIDUE 03A 29 CONECT NAA 3 CAM CAN HNAA CONECT NAE 3 CAH HNAE H2 CONECT CAH 4 NAE CAI CAJ HAH CONECT CAI 3 CAH CAM OBR CONECT CAJ 4 CAH CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK HAL HALA HALB CONECT CAM 3 NAA CAI OBS CONECT CAN 4 NAA CAO CAP HAN CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAN CAO HAP HAPA CONECT OBS 1 CAM CONECT HNAA 1 NAA CONECT HNAE 1 NAE CONECT H2 1 NAE CONECT HAH 1 CAH CONECT OBR 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HALB 1 CAL CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 03A 29 HETNAM 03A (3S)-3-amino-N-cyclopropyl-2-oxohexanamide FORMUL 03A C9 H16 N2 O2 RESIDUE 03B 113 CONECT N1 3 C2 C3 C26 CONECT N2 3 C27 C28 C39 CONECT N3 3 C29 C30 C40 CONECT N4 3 C4 C36 C46 CONECT N5 3 O2 O6 C43 CONECT S1 4 N7 O3 O4 C42 CONECT N6 3 C41 C47 H46 CONECT N7 3 S1 C34 H62 CONECT S2 2 C31 C35 CONECT C1 4 C36 HAA HAAA HAAB CONECT C2 4 N1 HAB HABA HABB CONECT C3 4 N1 HAC HACA HACB CONECT C4 4 N4 HAD HADA HADB CONECT O1 1 C32 CONECT O2 1 N5 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C32 HOAI CONECT O6 1 N5 CONECT CL1 1 C33 CONECT C5 3 C6 C7 HAL CONECT C6 3 C5 C13 HAM CONECT C7 3 C5 C14 HAN CONECT C8 3 C15 C18 HAO CONECT C9 3 C16 C33 HAP CONECT C10 3 C17 C33 HAQ CONECT C11 3 C19 C34 HAR CONECT C12 3 C20 C34 HAS CONECT C13 3 C6 C35 HAT CONECT C14 3 C7 C35 HAU CONECT C15 3 C8 C38 HAV CONECT C16 3 C9 C37 HAW CONECT C17 3 C10 C37 HAX CONECT C18 3 C8 C40 HAY CONECT C19 3 C11 C39 HAZ CONECT C20 3 C12 C39 HBA CONECT C21 3 C22 C41 HBB CONECT C22 3 C21 C42 HBC CONECT C23 3 C38 C40 HBD CONECT C24 3 C42 C43 HBE CONECT C25 4 C26 C47 HBF HBFA CONECT C26 4 N1 C25 HBG HBGA CONECT C27 4 N2 C29 HBH HBHA CONECT C28 4 N2 C30 HBI HBIA CONECT C29 4 N3 C27 HBJ HBJA CONECT C30 4 N3 C28 HBK HBKA CONECT C31 4 S2 C47 HBL HBLA CONECT C32 3 O1 O5 C44 CONECT C33 3 CL1 C9 C10 CONECT C34 3 N7 C11 C12 CONECT C35 3 S2 C13 C14 CONECT C36 3 N4 C1 C44 CONECT C37 3 C16 C17 C46 CONECT C38 3 C15 C23 C45 CONECT C39 3 N2 C19 C20 CONECT C40 3 N3 C18 C23 CONECT C41 3 N6 C21 C43 CONECT C42 3 S1 C22 C24 CONECT C43 3 N5 C24 C41 CONECT C44 3 C32 C36 C45 CONECT C45 3 C38 C44 C46 CONECT C46 3 N4 C37 C45 CONECT C47 4 N6 C25 C31 HCE CONECT HAA 1 C1 CONECT HAAA 1 C1 CONECT HAAB 1 C1 CONECT HAB 1 C2 CONECT HABA 1 C2 CONECT HABB 1 C2 CONECT HAC 1 C3 CONECT HACA 1 C3 CONECT HACB 1 C3 CONECT HAD 1 C4 CONECT HADA 1 C4 CONECT HADB 1 C4 CONECT HOAI 1 O5 CONECT HAL 1 C5 CONECT HAM 1 C6 CONECT HAN 1 C7 CONECT HAQ 1 C10 CONECT HAR 1 C11 CONECT HAS 1 C12 CONECT HAT 1 C13 CONECT HAU 1 C14 CONECT HAV 1 C15 CONECT HAW 1 C16 CONECT HAY 1 C18 CONECT HAZ 1 C19 CONECT HBA 1 C20 CONECT HBB 1 C21 CONECT HBC 1 C22 CONECT HBE 1 C24 CONECT HBF 1 C25 CONECT HBFA 1 C25 CONECT HBG 1 C26 CONECT HBGA 1 C26 CONECT HBH 1 C27 CONECT HBHA 1 C27 CONECT HBI 1 C28 CONECT HBIA 1 C28 CONECT HBJ 1 C29 CONECT HBJA 1 C29 CONECT HBK 1 C30 CONECT HBKA 1 C30 CONECT HBL 1 C31 CONECT HBLA 1 C31 CONECT HCE 1 C47 CONECT H62 1 N7 CONECT H46 1 N6 CONECT HAO 1 C8 CONECT HAP 1 C9 CONECT HAX 1 C17 CONECT HBD 1 C23 END HET 03B 113 HETNAM 03B 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylam HETNAM 2 03B ino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl) HETNAM 3 03B sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimeth HETNAM 4 03B yl-1H-pyrrole-3-carboxylic acid FORMUL 03B C47 H50 Cl1 N7 O6 S2 RESIDUE 03C 57 CONECT N1 3 C2 C3 N4 CONECT C2 3 N1 C5 C6 CONECT C3 3 N1 C7 N8 CONECT N4 2 N1 C9 CONECT C5 3 C2 C10 C11 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C9 C13 CONECT N8 3 C3 HN8 HN8A CONECT C9 3 N4 C7 H9 CONECT C10 3 C5 C14 H10 CONECT C11 4 C5 H11 H11A H11B CONECT C12 3 C6 C14 H12 CONECT C13 3 C7 C15 O16 CONECT C14 3 C10 C12 H14 CONECT C15 3 C13 C17 C18 CONECT O16 1 C13 CONECT C17 3 C15 C19 H17 CONECT C18 3 C15 C20 H18 CONECT C19 3 C17 C21 C22 CONECT C20 3 C18 C22 H20 CONECT C21 4 C19 C23 C24 H21 CONECT C22 3 C19 C20 H22 CONECT C23 4 C21 C25 H23 H23A CONECT C24 4 C21 C26 H24 H24A CONECT C25 4 C23 N27 H25 H25A CONECT C26 4 C24 N27 H26 H26A CONECT N27 3 C25 C26 S28 CONECT S28 4 N27 O29 O30 C31 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C31 4 S28 H31 H31A H31B CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 END HET 03C 57 HETNAM 03C [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(meth HETNAM 2 03C ylsulfonyl)piperidin-4-yl]phenyl}methanone FORMUL 03C C23 H26 N4 O3 S1 RESIDUE 03D 85 CONECT C1 4 C2 O10 C14 H1 CONECT C2 4 C1 C3 O11 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT O10 2 C1 HO10 CONECT O11 2 C2 HO11 CONECT C12 3 C13 O19 N29 CONECT C13 4 C12 C14 C18 H13 CONECT C14 4 C1 C13 H14 H14A CONECT C15 4 C16 C17 C18 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C15 C16 H17 H17A CONECT C18 4 C13 C15 H18 H18A CONECT O19 1 C12 CONECT C20 4 C21 O30 C31 H20 CONECT C21 4 C20 C22 N29 H21 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 C28 H23 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C23 C27 H28 H28A CONECT N29 3 C12 C21 HN29 CONECT O30 2 C20 HO30 CONECT C31 4 C20 C32 O36 H31 CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 C35 H33 CONECT C34 4 C33 H34 H34A H34B CONECT C35 4 C33 H35 H35A H35B CONECT O36 2 C31 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO10 1 O10 CONECT HO11 1 O11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN29 1 N29 CONECT HO30 1 O30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT HO36 1 O36 END HET 03D 85 HETNAM 03D (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-m HETNAM 2 03D ethylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6 HETNAM 3 03D -phenylhexanamide FORMUL 03D C30 H49 N1 O5 RESIDUE 03E 26 CONECT O 1 C CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP H12 CONECT CAQ 4 CAO CAS HAQ HAQA CONECT CAR 4 CAP CAT HAR H13 CONECT CAS 4 CAQ CA HAS HASA CONECT CAT 4 CAR CA HAT HATA CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT CA 4 CAS CAT N C CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT H 1 N CONECT OXT 2 C HXT CONECT H12 1 CAP CONECT H13 1 CAR CONECT H2 1 N CONECT HXT 1 OXT END HET 03E 26 HETNAM 03E 1-aminocycloheptanecarboxylic acid FORMUL 03E C8 H15 N O2 RESIDUE 03F 130 CONECT C1 4 C2 O1A H1 H1A CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 CAA HN2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 H18 H18A H18B CONECT C1A 4 O1A C2A O6A H1AA CONECT O1A 2 C1 C1A CONECT C2A 4 C1A O2A C3A H2A CONECT O2A 2 C2A HO2A CONECT C3A 4 C2A O3A C4A H3A CONECT O3A 2 C3A HO3A CONECT C4A 4 C3A O4A C5M H4A CONECT O4A 2 C4A HO4A CONECT O5A 2 C6A HO5A CONECT C5M 4 C4A C6A O6A H5M CONECT C6A 4 O5A C5M H6AA H6AB CONECT O6A 2 C1A C5M CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ H1AR HAR HARA CONECT HO4A 1 O4A CONECT H2 1 C2 CONECT HO3A 1 O3A CONECT HO2A 1 O2A CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H1A 1 C1 CONECT H11A 1 C11 CONECT H1AA 1 C1A CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H1AR 1 CAR CONECT H2A 1 C2A CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H3A 1 C3A CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H4A 1 C4A CONECT H15 1 C15 CONECT H5 1 C5 CONECT H15A 1 C15 CONECT HO5A 1 O5A CONECT H5M 1 C5M CONECT H6 1 C6 CONECT H16 1 C16 CONECT H6A 1 C6 CONECT H16A 1 C16 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H7A 1 C7 CONECT H17A 1 C17 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H8A 1 C8 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H6AA 1 C6A CONECT H6AB 1 C6A CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HN2 1 N2 CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HO3 1 O3 CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR END HET 03F 130 HETSYN 03F N-(9Z-octadecenoyl)-1--glucosyl-sphing-4-enine HETNAM 03F (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydro HETNAM 2 03F xyoctadec-4-en-2-yl]octadec-9-enamide FORMUL 03F C42 H79 N1 O8 RESIDUE 03G 47 CONECT C1 3 C2 C6 CL1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT N1 3 C4 C7 H5 CONECT C7 3 N1 C8 O2 CONECT CL1 1 C1 CONECT C8 3 C7 N2 O1 CONECT N2 3 C8 C9 H6 CONECT C9 4 N2 C10 C13 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 4 C10 N3 C14 C15 CONECT N3 3 C11 C12 H10 CONECT C12 4 N3 C13 C16 C17 CONECT C13 4 C9 C12 H11 H12 CONECT C14 4 C11 H13 H14 H15 CONECT C15 4 C11 H16 H17 H18 CONECT C16 4 C12 H19 H20 H21 CONECT C17 4 C12 H22 H23 H24 CONECT O1 1 C8 CONECT O2 1 C7 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N1 CONECT H6 1 N2 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 03G 47 HETSYN 03G NBD-556 HETNAM 03G N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-y HETNAM 2 03G l)ethanediamide FORMUL 03G C17 H24 Cl1 N3 O2 RESIDUE 03H 20 CONECT CL 1 C2 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 CL C1 C3 H2 CONECT O2 1 C1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 C6 H4 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 END HET 03H 20 HETSYN 03H (S)-alpha-chloroisocaproate HETNAM 03H (2S)-2-chloro-4-methylpentanoic acid FORMUL 03H C6 H11 Cl1 O2 RESIDUE 03I 68 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C4 C25 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 C11 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 S18 C22 CONECT C17 3 C16 N23 O24 CONECT S18 4 C16 C19 O20 O21 CONECT C19 4 S18 H19 H19A H19B CONECT O20 1 S18 CONECT O21 1 S18 CONECT C22 4 C16 H22 H22A H22B CONECT N23 3 C17 O28 HN23 CONECT O24 1 C17 CONECT C25 4 O7 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 N29 H27 H27A CONECT O28 2 N23 HO28 CONECT N29 3 C27 C30 C34 CONECT C30 4 N29 C31 H30 H30A CONECT C31 4 C30 O32 H31 H31A CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H33 H33A CONECT C34 4 N29 C33 H34 H34A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 END HET 03I 68 HETNAM 03I (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{4'-[3-(mo HETNAM 2 03I rpholin-4-yl)propoxy]biphenyl-4-yl}butanamide FORMUL 03I C25 H34 N2 O6 S1 RESIDUE 03J 38 CONECT O2 1 C11 CONECT S7 2 C18 C29 CONECT C11 3 O2 C12 OXT CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C27 H13 H13A CONECT C14 3 C17 C27 H14 CONECT C15 3 C16 C28 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C14 C16 H17 CONECT C18 3 S7 C16 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 C29 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 3 C13 C14 C28 CONECT C28 3 C15 C27 H28 CONECT C29 3 S7 C20 H29 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 03J 38 HETNAM 03J 3-[4-(4-phenylthiophen-2-yl)phenyl]propanoic acid FORMUL 03J C19 H16 O2 S1 RESIDUE 03K 34 CONECT N1L 3 CAO CAR HN1L CONECT N2A 3 CAN HN2A HN2B CONECT N3K 3 N4M CAS HN3K CONECT N4M 2 N3K CAR CONECT OAB 1 CAN CONECT OAC 1 CAO CONECT CAD 3 CAF CAP HAD CONECT CAE 3 CAG CAP HAE CONECT CAF 3 CAD CAQ HAF CONECT CAG 3 CAE CAQ HAG CONECT CAH 3 CAR CAS HAH CONECT CAI 4 CAJ CAT HAI HAIA CONECT CAJ 4 CAI CAT HAJ HAJA CONECT CAN 3 N2A OAB CAP CONECT CAO 3 N1L OAC CAQ CONECT CAP 3 CAD CAE CAN CONECT CAQ 3 CAF CAG CAO CONECT CAR 3 N1L N4M CAH CONECT CAS 3 N3K CAH CAT CONECT CAT 4 CAI CAJ CAS HAT CONECT HN1L 1 N1L CONECT HN2A 1 N2A CONECT HN2B 1 N2A CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAT 1 CAT CONECT HN3K 1 N3K END HET 03K 34 HETNAM 03K N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxam HETNAM 2 03K ide FORMUL 03K C14 H14 N4 O2 RESIDUE 03L 43 CONECT OAA 1 CAT CONECT OAB 1 CAU CONECT OAC 2 CAT HOAC CONECT CLAD 1 CAV CONECT CLAE 1 CAW CONECT CAF 3 CAG CAK HAF CONECT CLAF 1 CAP CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAI CAJ HAH CONECT CAI 3 CAH CAW HAI CONECT CAJ 3 CAH CAY HAJ CONECT CAK 3 CAF CAZ HAK CONECT CAL 3 CAG CBA HAL CONECT CAM 3 CAO CAV HAM CONECT CAN 3 CAP CAV HAN CONECT CAO 3 CAM CAX HAO CONECT CAP 3 CLAF CAN CAX CONECT CAQ 4 NAR CBB HAQ HAQA CONECT NAR 3 CAQ CAU HNAR CONECT SAS 2 CAX CAY CONECT CAT 3 OAA OAC CAZ CONECT CAU 3 OAB NAR CBA CONECT CAV 3 CLAD CAM CAN CONECT CAW 3 CLAE CAI CBB CONECT CAX 3 CAO CAP SAS CONECT CAY 3 CAJ SAS CBB CONECT CAZ 3 CAK CAT CBA CONECT CBA 3 CAL CAU CAZ CONECT CBB 3 CAQ CAW CAY CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HNAR 1 NAR END HET 03L 43 HETNAM 03L 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}car HETNAM 2 03L bamoyl)benzoic acid FORMUL 03L C21 H14 Cl3 N1 O3 S1 RESIDUE 03M 42 CONECT C4 3 C8 C1 H4 CONECT C6 3 C7 N5 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C4 C7 C9 CONECT C10 3 C7 C11 H10 CONECT N12 3 C13 C11 H14 CONECT C13 3 N12 N14 O16 CONECT C15 3 C11 N14 O17 CONECT C20 3 C21 C19 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F26 CONECT C24 3 C19 C23 H24 CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 CL CONECT C3 3 C2 C9 C27 CONECT N5 3 C6 C9 HN5 CONECT C9 3 C8 C3 N5 CONECT C11 3 C10 N12 C15 CONECT N14 3 C13 C15 C18 CONECT O16 1 C13 CONECT O17 1 C15 CONECT C18 4 N14 C19 H18 H18A CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 F25 CONECT F25 1 C23 CONECT F26 1 C22 CONECT C27 4 C3 H27 H27A H27B CONECT CL 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H1 1 C1 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HN5 1 N5 CONECT H14 1 N12 END HET 03M 42 HETNAM 03M (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3 HETNAM 2 03M -(3,4-difluorobenzyl)imidazolidine-2,4-dione FORMUL 03M C20 H14 Cl1 F2 N3 O2 RESIDUE 03N 27 CONECT N24 3 C25 HN24 H2 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 CONECT H2 1 N24 END HET 03N 27 HETNAM 03N 4-(aminomethyl)piperidine-1-carboximidamide FORMUL 03N C7 H16 N4 RESIDUE 03O 42 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HN21 HN22 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 C11 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 C8A HN8 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H91 H92 CONECT N10 3 C9 C15 HN1 CONECT C11 4 N5 H111 H112 H113 CONECT C12 3 C13 C17 C CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N10 C14 C16 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C 3 C12 O OXT CONECT O 1 C CONECT HN21 1 NA2 CONECT HN22 1 NA2 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN8 1 N8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HN1 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03O 42 HETSYN 03O 5-methyl tetrahydropteroic acid HETNAM 03O 4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydrop HETNAM 2 03O teridin-6-yl]methyl}amino)benzoic acid FORMUL 03O C15 H18 N6 O3 RESIDUE 03P 63 CONECT N1 2 C1 C CONECT N3 3 C7 C8 HN3 CONECT C4 3 C5 N2 H4 CONECT C5 3 C4 C2 H5 CONECT C6 4 C7 N2 H6 H6A CONECT C7 4 N3 C6 H7 H7A CONECT C8 3 N3 O C9 CONECT C10 3 C15 C11 N4 CONECT C13 3 O1 C12 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C18 C16 H17 CONECT C20 3 C21 C22 C19 CONECT C21 3 C20 C16 H21 CONECT C22 4 C20 F2 F F1 CONECT C24 4 C23 H24 H24A H24B CONECT F2 1 C22 CONECT F 1 C22 CONECT F1 1 C22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C16 3 C17 C21 O1 CONECT O1 2 C13 C16 CONECT C12 3 C13 CL C11 CONECT CL 1 C12 CONECT C11 3 C10 C12 H11 CONECT C14 3 C13 C15 H14 CONECT N4 3 C10 C1 HN4 CONECT C1 3 N1 N4 C3 CONECT C 3 N1 N H CONECT C3 3 C1 C2 N2 CONECT C2 3 C5 C3 N CONECT N 2 C C2 CONECT N2 3 C4 C6 C3 CONECT O 1 C8 CONECT C9 4 C8 C23 H9 H9A CONECT C23 4 C24 C9 O2 C25 CONECT O2 2 C23 HO2 CONECT C25 4 C23 H25 H25A H25B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H 1 C CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HO2 1 O2 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 03P 63 HETSYN 03P TAK-285 HETNAM 03P N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl HETNAM 2 03P }amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydrox HETNAM 3 03P y-3-methylbutanamide FORMUL 03P C26 H25 Cl1 F3 N5 O3 RESIDUE 03Q 53 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 H2 H2A CONECT C3 4 C2 O4 H3 H3A CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 H5 H5A CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 C34 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 N11 C34 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 H12 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 C34 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C33 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 O20 C31 CONECT O20 2 C19 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 H26 CONECT C27 4 C25 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT C31 3 C19 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C16 C31 H33 CONECT C34 3 N7 C10 C14 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H33 1 C33 END HET 03Q 53 HETNAM 03Q 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridi HETNAM 2 03Q n-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}et HETNAM 3 03Q hanol FORMUL 03Q C22 H19 Cl1 F3 N5 O3 RESIDUE 03R 65 CONECT C1 3 N2 C3 O4 CONECT N2 2 C1 C5 CONECT C3 3 C1 C6 F7 CONECT O4 2 C1 C8 CONECT C5 3 N2 C9 O10 CONECT C6 3 C3 C9 N11 CONECT F7 1 C3 CONECT C8 3 O4 C12 C13 CONECT C9 3 C5 C6 F14 CONECT O10 2 C5 C15 CONECT N11 3 C6 C16 H11 CONECT C12 3 C8 C17 C18 CONECT C13 3 C8 C19 H13 CONECT F14 1 C9 CONECT C15 3 O10 C20 C21 CONECT C16 4 N11 C22 C23 H16 CONECT C17 3 C12 C24 H17 CONECT C18 3 C12 O25 O26 CONECT C19 3 C13 C24 H19 CONECT C20 3 C15 C27 H20 CONECT C21 3 C15 C28 H21 CONECT C22 4 C16 C29 H221 H222 CONECT C23 4 C16 H231 H232 H233 CONECT C24 3 C17 C19 H24 CONECT O25 1 C18 CONECT O26 2 C18 H26 CONECT C27 3 C20 C30 C31 CONECT C28 3 C21 C30 H28 CONECT C29 4 C22 C32 H291 H292 CONECT C30 3 C27 C28 H30 CONECT C31 3 C27 N33 N34 CONECT C32 3 C29 C35 C36 CONECT N33 2 C31 H33 CONECT N34 3 C31 H341 H342 CONECT C35 3 C32 C37 H35 CONECT C36 3 C32 C38 H36 CONECT C37 3 C35 C39 H37 CONECT C38 3 C36 C39 H38 CONECT C39 3 C37 C38 H39 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H24 1 C24 CONECT H26 1 O26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H30 1 C30 CONECT H33 1 N33 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 END HET 03R 65 HETNAM 03R 2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[( HETNAM 2 03R 1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC HETNAM 3 03R ACID FORMUL 03R C29 H26 F2 N4 O4 RESIDUE 03S 9 CONECT S10 4 O11 O12 C13 OXT CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT OXT 2 S10 HXT CONECT HXT 1 OXT END HET 03S 9 HETNAM 03S methanesulfonic acid FORMUL 03S C H4 O3 S RESIDUE 03T 20 CONECT N 3 S HN HNA CONECT S 4 N O1 C2 O2 CONECT O1 1 S CONECT S1 2 C2 C8 CONECT C2 3 S S1 C3 CONECT O2 1 S CONECT C3 3 C2 C9 H3 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 S1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT HN 1 N CONECT HNA 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 03T 20 HETNAM 03T 1-benzothiophene-2-sulfonamide FORMUL 03T C8 H7 N1 O2 S2 RESIDUE 03U 44 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 C7 CONECT C3 3 C1 C5 H3 CONECT C4 3 C2 C6 H4 CONECT C5 3 C3 C6 F13 CONECT C6 3 C4 C5 H6 CONECT C7 3 C2 C8 C9 CONECT C8 3 C7 C10 C14 CONECT C9 3 C7 C11 H9 CONECT C10 3 C8 C12 H10 CONECT C11 3 C9 C12 H11 CONECT C12 3 C10 C11 N18 CONECT F13 1 C5 CONECT C14 3 C8 O15 O16 CONECT O15 2 C14 C17 CONECT O16 1 C14 CONECT C17 4 O15 H17 H17A H17B CONECT N18 3 C12 C19 HN18 CONECT C19 3 N18 C20 O21 CONECT C20 3 C19 C22 C23 CONECT O21 1 C19 CONECT C22 3 C20 O25 C26 CONECT C23 2 C20 N24 CONECT N24 1 C23 CONECT O25 2 C22 H171 CONECT C26 4 C22 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H171 1 O25 END HET 03U 44 HETNAM 03U methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4' HETNAM 2 03U -fluorobiphenyl-2-carboxylate FORMUL 03U C20 H17 F1 N2 O4 RESIDUE 03V 19 CONECT C1 3 C2 C7 H1 CONECT O1 2 C2 HO1 CONECT C2 3 C1 O1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C7 C8 CONECT C7 3 C1 C5 H7 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C4 C10 H11 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 03V 19 HETSYN 03V 2-Naphtol HETNAM 03V naphthalen-2-ol FORMUL 03V C10 H8 O1 RESIDUE 03W 15 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H3 H3A CONECT O3 2 C3 HO3 CONECT O5 2 C1 HO5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H1 1 C1 END HET 03W 15 HETNAM 03W (2R)-propane-1,1,2,3-tetrol FORMUL 03W C3 H8 O4 RESIDUE 03X 64 CONECT N1 2 C6 C7 CONECT N3 3 C20 C23 N4 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 C3 CONECT C7 3 N1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C13 C17 O1 CONECT C13 3 C10 C14 F1 CONECT C15 3 C14 C16 N2 CONECT C17 3 C10 C16 H17 CONECT C20 3 N3 C22 C19 CONECT C21 3 C19 O5 N4 CONECT C22 4 C20 H22 H22A H22B CONECT C24 3 N4 C25 C29 CONECT C26 3 C25 C27 H26 CONECT C28 3 C27 C29 H28 CONECT C11 4 O3 H11 H11A H11B CONECT O3 2 C11 C2 CONECT C2 3 O3 C3 C1 CONECT C3 3 C6 C2 H3 CONECT C1 3 C4 C2 O2 CONECT O2 2 C1 C12 CONECT C12 4 O2 H12 H12A H12B CONECT C9 3 C5 C8 O1 CONECT O1 2 C10 C9 CONECT C14 3 C13 C15 H14 CONECT F1 1 C13 CONECT C16 3 C15 C17 H16 CONECT N2 3 C15 C18 HN2 CONECT C18 3 N2 O4 C19 CONECT O4 1 C18 CONECT C19 3 C20 C21 C18 CONECT O5 1 C21 CONECT C23 4 N3 H23 H23A H23B CONECT N4 3 N3 C21 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C28 H27 CONECT C29 3 C24 C28 H29 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 END HET 03X 64 HETNAM 03X N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}- HETNAM 2 03X 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-c HETNAM 3 03X arboxamide FORMUL 03X C29 H25 F1 N4 O5 RESIDUE 03Y 17 CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT CA 4 CB C CM N CONECT CM 4 CA H21 H21A H21B CONECT N 3 CA H H2 CONECT O 1 C CONECT SG 2 CB HG CONECT HB2 1 CB CONECT HB3 1 CB CONECT H21 1 CM CONECT H21A 1 CM CONECT H21B 1 CM CONECT H 1 N CONECT H2 1 N CONECT HG 1 SG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 03Y 17 HETNAM 03Y 2-methyl-L-cysteine FORMUL 03Y C4 H9 N O2 S RESIDUE 03Z 39 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 H2 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 03Z 39 HETNAM 03Z 4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul HETNAM 2 03Z fonamide FORMUL 03Z C16 H14 N4 O3 S2 RESIDUE 040 25 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 C04 C12 CONECT C04 3 C03 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 C08 O11 CONECT C08 3 C07 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 HO10 CONECT O11 1 C07 CONECT C12 3 C03 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 H15 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 040 25 HETNAM 040 4-(2-methylphenyl)-2,4-dioxobutanoic acid FORMUL 040 C11 H10 O4 RESIDUE 041 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C24 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O21 CONECT O9 2 C3 C10 CONECT C10 3 O9 N11 C12 CONECT N11 2 C4 C10 CONECT C12 3 C10 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O23 CONECT C16 3 C15 C17 F22 CONECT C17 3 C12 C16 H17 CONECT O21 2 C6 H21 CONECT F22 1 C16 CONECT O23 2 C15 H23 CONECT C24 3 C2 C25 H24 CONECT C25 3 C24 H251 H252 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H21 1 O21 CONECT H23 1 O23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 END HET 041 30 HETNAM 041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-O HETNAM 2 041 L FORMUL 041 C15 H10 F1 N1 O3 RESIDUE 042 52 CONECT C10 4 C11 O3 H101 H102 CONECT C11 4 C10 H111 H112 H113 CONECT C3 4 C2 O1 C4 H3 CONECT C2 4 C3 O1 C9 H2 CONECT O1 2 C3 C2 CONECT C4 3 C3 O4 N1 CONECT O4 1 C4 CONECT N1 3 C4 C5 HN1 CONECT C5 4 N1 C6 C12 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 O8 C13 H12 CONECT O8 2 C12 HO8 CONECT C13 4 C12 H131 H132 H133 CONECT N2 3 C6 C7 HN2 CONECT C7 4 N2 C8 C14 H7 CONECT C8 3 C7 O7 O6 CONECT O7 2 C8 HO7 CONECT C14 4 C7 C16 C15 H14 CONECT C16 4 C14 C17 H161 H162 CONECT C15 4 C14 H151 H152 H153 CONECT C17 4 C16 H171 H172 H173 CONECT O6 1 C8 CONECT C9 3 C2 O2 O3 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT HO8 1 O8 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 042 52 HETSYN 042 CA042; N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)-L HETSYN 2 042 -THREONYL-L-ISOLEUCINE HETNAM 042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-T HETNAM 2 042 HREONYL-L-ISOLEUCINE FORMUL 042 C16 H26 N2 O8 RESIDUE 043 22 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 HO03 CONECT C04 3 C02 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H06 H06A CONECT C07 3 C06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C15 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 BR14 C15 CONECT BR14 1 C13 CONECT C15 3 C09 C13 H15 CONECT HO03 1 O03 CONECT H06 1 C06 CONECT H06A 1 C06 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 END HET 043 22 HETNAM 043 4-(3-bromophenyl)-2,4-dioxobutanoic acid FORMUL 043 C10 H7 Br1 O4 RESIDUE 044 67 CONECT CAA 3 CAH CAI OBM CONECT CAB 3 CAC CAG HAB CONECT CAC 3 CAB NAD HAC CONECT NAD 2 CAC CAE CONECT CAE 3 NAD CAF CAH CONECT CAF 3 CAE CAG CAJ CONECT CAG 3 CAB CAF OAK CONECT CAH 3 CAA CAE HAH CONECT CAI 3 CAA CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT OAK 2 CAG CAL CONECT CAL 3 OAK CAM CAN CONECT CAM 3 CAL CAQ HAM CONECT CAN 3 CAL CAO FBG CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ NAR CONECT CAQ 3 CAM CAP HAQ CONECT NAR 3 CAP CAU HNAR CONECT CAS 3 CAT NAY OAZ CONECT CAT 3 CAS CAU CAX CONECT CAU 3 NAR CAT OAV CONECT OAV 1 CAU CONECT NAW 3 CAX NAY CBI CONECT CAX 3 CAT NAW CBH CONECT NAY 3 CAS NAW CBA CONECT OAZ 1 CAS CONECT CBA 3 NAY CBB CBC CONECT CBB 3 CBA CBE HBB CONECT CBC 3 CBA CBD HBC CONECT CBD 3 CBC CBF HBD CONECT CBE 3 CBB CBF HBE CONECT CBF 3 CBD CBE HBF CONECT FBG 1 CAN CONECT CBH 4 CAX HBH HBHA HBHB CONECT CBI 4 NAW CBJ HBI HBIA CONECT CBJ 4 CBI CBK OBL HBJ CONECT CBK 4 CBJ HBK HBKA HBKB CONECT OBL 2 CBJ HOBL CONECT OBM 2 CAA CBN CONECT CBN 4 OBM HBN HBNA HBNB CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT HNAR 1 NAR CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBHB 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HOBL 1 OBL CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBNB 1 CBN END HET 044 67 HETNAM 044 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[( HETNAM 2 044 2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydr HETNAM 3 044 o-1H-pyrazole-4-carboxamide FORMUL 044 C30 H27 F1 N4 O5 RESIDUE 045 66 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT CBA 4 CAQ OAJ HBA HBAA CONECT CAQ 4 CBA CAS O1 OAA CONECT CAS 4 CAQ CAT OAF HAS CONECT CAT 4 CAS CAR OAG HAT CONECT CAR 4 CAT CAW OAA HAR CONECT CAW 4 CAR OAC HAW HAWA CONECT OAJ 2 CBA HOAJ CONECT O1 2 C1 CAQ CONECT OAF 2 CAS HOAF CONECT OAG 2 CAT HOAG CONECT OAA 2 CAQ CAR CONECT OAC 2 CAW CAU CONECT CBF 4 CAU OAN HBF HBFA CONECT CAU 4 OAC CBF CAV OAD CONECT CAV 4 CAU CAX OAH HAV CONECT CAX 4 CAV CAZ OAI HAX CONECT CAZ 4 CAX CBG OAD HAZ CONECT CBG 4 CAZ OAO HBG HBGA CONECT OAN 2 CBF HOAN CONECT OAH 2 CAV HOAH CONECT OAI 2 CAX HOAI CONECT OAD 2 CAU CAZ CONECT OAO 2 CBG HOAO CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HOAJ 1 OAJ CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HAV 1 CAV CONECT HAX 1 CAX CONECT HAZ 1 CAZ CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HOAN 1 OAN CONECT HOAH 1 OAH CONECT HOAI 1 OAI CONECT HOAO 1 OAO END HET 045 66 HETSYN 045 6-KESTOSE HETNAM 045 beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl al HETNAM 2 045 pha-D-glucopyranoside FORMUL 045 C18 H32 O16 RESIDUE 046 71 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C12 CONECT C6 3 C5 C7 C51 CONECT C7 3 C6 C9 H1 CONECT C9 3 C7 C11 H2 CONECT C11 3 C9 C12 N14 CONECT C12 3 C5 C11 H3 CONECT N14 3 C11 C16 H4 CONECT C16 3 N14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 C26 CONECT C19 4 N18 C22 H5 H31 CONECT C22 4 C19 C25 H6 H32 CONECT C25 3 C22 C26 C32 CONECT C26 3 N18 C25 C27 CONECT C27 3 C26 C29 H7 CONECT C29 3 C27 C31 H8 CONECT C31 3 C29 C32 O34 CONECT C32 3 C25 C31 H9 CONECT O34 2 C31 C35 CONECT C35 3 O34 N36 C41 CONECT N36 2 C35 C37 CONECT C37 3 N36 N39 H10 CONECT N39 2 C37 C40 CONECT C40 3 N39 C41 N43 CONECT C41 3 C35 C40 H11 CONECT N43 3 C40 C45 H12 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 H13 H14 H15 CONECT C51 4 C6 N54 H16 H17 CONECT N54 3 C51 C55 C65 CONECT C55 4 N54 C58 H19 H20 CONECT C58 4 C55 N61 H21 H22 CONECT N61 3 C58 C62 C68 CONECT C62 4 N61 C65 H24 H25 CONECT C65 4 N54 C62 H26 H27 CONECT C68 4 N61 H28 H29 H30 CONECT H1 1 C7 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 N14 CONECT H5 1 C19 CONECT H6 1 C22 CONECT H7 1 C27 CONECT H8 1 C29 CONECT H9 1 C32 CONECT H10 1 C37 CONECT H11 1 C41 CONECT H12 1 N43 CONECT H13 1 C47 CONECT H14 1 C47 CONECT H15 1 C47 CONECT H16 1 C51 CONECT H17 1 C51 CONECT H19 1 C55 CONECT H20 1 C55 CONECT H21 1 C58 CONECT H22 1 C58 CONECT H24 1 C62 CONECT H25 1 C62 CONECT H26 1 C65 CONECT H27 1 C65 CONECT H28 1 C68 CONECT H29 1 C68 CONECT H30 1 C68 CONECT H31 1 C19 CONECT H32 1 C22 END HET 046 71 HETNAM 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylp HETNAM 2 046 iperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-di HETNAM 3 046 hydro-1H-indole-1-carboxamide FORMUL 046 C28 H30 F3 N7 O3 RESIDUE 047 53 CONECT N1 3 C2 C5 C40 CONECT C2 3 N1 C3 C38 CONECT C3 3 C2 C4 C32 CONECT C4 3 C3 C5 C7 CONECT C5 3 N1 C4 H5 CONECT C7 4 C4 N10 H71 H72 CONECT N10 3 C7 C12 HN10 CONECT C12 4 N10 C15 H121 H122 CONECT C15 4 C12 C17 C29 H15 CONECT C17 4 C15 C20 H171 H172 CONECT C20 4 C17 C23 H201 H202 CONECT C23 4 C20 C26 H231 H232 CONECT C26 4 C23 C29 H261 H262 CONECT C29 4 C15 C26 H291 H292 CONECT C32 3 C3 C34 H32 CONECT C34 3 C32 C36 H34 CONECT C36 3 C34 C38 H36 CONECT C38 3 C2 C36 H38 CONECT C40 3 N1 C41 C48 CONECT C41 3 C40 C43 H41 CONECT C43 3 C41 C45 H43 CONECT C45 3 C43 C46 C50 CONECT C46 3 C45 C48 H46 CONECT C48 3 C40 C46 H48 CONECT C50 4 C45 H501 H502 H503 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H32 1 C32 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H48 1 C48 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 END HET 047 53 HETNAM 047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHY HETNAM 2 047 L}METHANAMINE FORMUL 047 C23 H28 N2 RESIDUE 048 50 CONECT OAA 1 CAU CONECT OAB 1 CAV CONECT FAC 1 CAW CONECT CAD 3 CAE CAF HAD CONECT CAE 3 CAD CAG HAE CONECT CAF 3 CAD CAH HAF CONECT CAG 3 CAE CAZ HAG CONECT CAH 3 CAF CAZ HAH CONECT CAI 3 CAJ CAW HAI CONECT CAJ 3 CAI CAY HAJ CONECT CAK 3 CAL CAX HAK CONECT CAL 3 CAK CBC HAL CONECT CAM 3 CAX CBA HAM CONECT CAN 3 CAY CBB HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CAR HAP HAPA CONECT CAQ 4 CAO CAU HAQ HAQA CONECT CAR 4 CAP CBA HAR HARA CONECT NAS 3 CAV CBB HNAS CONECT NAT 3 CAX CAY HNAT CONECT CAU 3 OAA CAQ CBC CONECT CAV 3 OAB NAS CAZ CONECT CAW 3 FAC CAI CBB CONECT CAX 3 CAK CAM NAT CONECT CAY 3 CAJ CAN NAT CONECT CAZ 3 CAG CAH CAV CONECT CBA 3 CAM CAR CBC CONECT CBB 3 CAN NAS CAW CONECT CBC 3 CAL CAU CBA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HNAT 1 NAT END HET 048 50 HETNAM 048 N-{2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]ann HETNAM 2 048 ulen-2-yl)amino]phenyl}benzamide FORMUL 048 C24 H21 F1 N2 O2 RESIDUE 049 37 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 C1 CONECT C7 4 C8 C9 N22 H7 CONECT C8 4 C6 C7 H8 H8A CONECT C10 4 C9 C12 O13 C11 CONECT O21 2 C9 HO21 CONECT C9 4 C7 C10 O21 H9 CONECT C12 4 C10 O13 H12 H12A CONECT O13 2 C10 C12 CONECT C11 4 C10 H11 H11A H11B CONECT N22 3 C7 C23 HN22 CONECT C23 3 N22 C18 O49 CONECT C18 4 C23 H18 H18A H18B CONECT O49 1 C23 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO21 1 O21 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN22 1 N22 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 049 37 HETNAM 049 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phen HETNAM 2 049 yl-D-xylitol FORMUL 049 C14 H19 N O3 RESIDUE 04A 59 CONECT OAA 1 CBB CONECT OAB 1 CBC CONECT CAC 3 CAE CAF HAC CONECT CAD 3 CAG CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAC CAJ HAF CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAD CAL HAH CONECT CAI 3 CAE CBD HAI CONECT CAJ 3 CAF CBD HAJ CONECT CAK 3 CAG CBE HAK CONECT CAL 3 CAH CBE HAL CONECT CAM 4 CAO SAY HAM HAMA CONECT CAN 4 CAP SAY HAN HANA CONECT CAO 4 CAM CBF HAO HAOA CONECT CAP 4 CAN CBG HAP HAPA CONECT CAQ 4 CBB CBD HAQ HAQA CONECT CAR 4 CBC CBE HAR HARA CONECT NAS 2 NAU CBF CONECT NAT 2 NAV CBG CONECT NAU 2 NAS CBH CONECT NAV 2 NAT CBI CONECT NAW 3 CBB CBH HNAW CONECT NAX 3 CBC CBI HNAX CONECT SAY 2 CAM CAN CONECT SAZ 2 CBF CBH CONECT SBA 2 CBG CBI CONECT CBB 3 OAA CAQ NAW CONECT CBC 3 OAB CAR NAX CONECT CBD 3 CAI CAJ CAQ CONECT CBE 3 CAK CAL CAR CONECT CBF 3 CAO NAS SAZ CONECT CBG 3 CAP NAT SBA CONECT CBH 3 NAU NAW SAZ CONECT CBI 3 NAV NAX SBA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAW 1 NAW CONECT HNAX 1 NAX END HET 04A 59 HETSYN 04A BPTES HETNAM 04A N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole- HETNAM 2 04A 5,2-diyl)]bis(2-phenylacetamide) FORMUL 04A C24 H24 N6 O2 S3 RESIDUE 04B 34 CONECT N22 3 C8 H28 H2 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 H3 O20 C10 CONECT H3 1 C9 CONECT O20 2 C9 H1 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H35 H36 H37 CONECT C12 4 C10 O13 H38 H39 CONECT O13 2 C12 H40 CONECT C7 4 C8 C6 H45 H46 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C3 C1 H50 CONECT C1 3 C6 C2 H51 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C11 CONECT H38 1 C12 CONECT H39 1 C12 CONECT H40 1 O13 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 CONECT H51 1 C1 CONECT H2 1 N22 CONECT H1 1 O20 CONECT H32 1 C10 END HET 04B 34 HETNAM 04B 2-amino-1,2,4-trideoxy-4-methyl-1-phenyl-D-xylitol FORMUL 04B C12 H19 N1 O2 RESIDUE 04C 86 CONECT C29 3 O37 C30 N28 CONECT O37 1 C29 CONECT C30 4 C29 N31 H1 H2 CONECT N31 3 C30 C36 C32 CONECT O34 2 C35 C33 CONECT C36 4 N31 C35 H4 H5 CONECT C32 4 N31 C33 H10 H11 CONECT C35 4 O34 C36 H6 H7 CONECT C33 4 O34 C32 H8 H9 CONECT N28 3 C29 C27 H12 CONECT C27 4 N28 C26 C38 H13 CONECT C26 3 C27 O39 N25 CONECT O39 1 C26 CONECT C38 4 C27 H14 H15 H16 CONECT N25 3 C26 C24 H17 CONECT C24 4 N25 C40 C23 H18 CONECT C40 4 C24 C41 H19 H20 CONECT C41 3 C40 C48 C42 CONECT C48 3 C41 C47 H21 CONECT C47 3 C48 C44 H22 CONECT C44 3 C47 O45 C43 CONECT O45 2 C44 C46 CONECT C46 4 O45 H23 H24 H25 CONECT C43 3 C44 C42 H26 CONECT C42 3 C41 C43 H27 CONECT C23 3 C24 O49 N22 CONECT O49 1 C23 CONECT N22 3 C23 C8 H28 CONECT C8 4 N22 C9 C7 H29 CONECT C9 4 C8 O21 C10 H30 CONECT O21 2 C9 H31 CONECT C10 4 C9 C11 C12 H32 CONECT C11 4 C10 H33 H34 H35 CONECT C12 4 C10 O13 H36 H37 CONECT O13 2 C12 H38 CONECT C7 4 C8 C6 H39 H40 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H41 CONECT C4 3 C5 C3 H42 CONECT C3 3 C4 C2 H43 CONECT C2 3 C3 C1 H44 CONECT C1 3 C6 C2 H45 CONECT H1 1 C30 CONECT H2 1 C30 CONECT H4 1 C36 CONECT H5 1 C36 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H6 1 C35 CONECT H7 1 C35 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H12 1 N28 CONECT H13 1 C27 CONECT H14 1 C38 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 N25 CONECT H18 1 C24 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C48 CONECT H27 1 C42 CONECT H22 1 C47 CONECT H26 1 C43 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C46 CONECT H30 1 C9 CONECT H28 1 N22 CONECT H29 1 C8 CONECT H33 1 C11 CONECT H34 1 C11 CONECT H35 1 C11 CONECT H36 1 C12 CONECT H37 1 C12 CONECT H38 1 O13 CONECT H39 1 C7 CONECT H40 1 C7 CONECT H41 1 C5 CONECT H42 1 C4 CONECT H43 1 C3 CONECT H44 1 C2 CONECT H45 1 C1 CONECT H31 1 O21 CONECT H32 1 C10 END HET 04C 86 HETNAM 04C 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L- HETNAM 2 04C alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol FORMUL 04C C31 H44 N4 O7 RESIDUE 04D 33 CONECT N 3 CA H H2 CONECT O 2 C HO6 CONECT O7 2 C27 HO7 CONECT CA 4 N C C26 HA CONECT C 4 O CA C29 H21 CONECT C23 4 C24 C25 C26 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT C26 4 CA C23 H26 H26A CONECT C27 4 O7 C29 H27 H27A CONECT C28 4 C29 H28 H28A H28B CONECT C29 4 C C27 C28 H29 CONECT H 1 N CONECT HO6 1 O CONECT HO7 1 O7 CONECT HA 1 CA CONECT H21 1 C CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H2 1 N END HET 04D 33 HETNAM 04D (2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol FORMUL 04D C9 H21 N O2 RESIDUE 04E 8 CONECT C1 3 O1 CH3 OXT CONECT O1 1 C1 CONECT CH3 4 C1 H1 H2 I1 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT I1 1 CH3 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 04E 8 HETNAM 04E iodoacetic acid FORMUL 04E C2 H3 I O2 RESIDUE 04F 29 CONECT N19 3 C20 H15 H2 CONECT C20 4 N19 C21 C24 H16 CONECT C21 4 C20 O22 H17 S1 CONECT O22 2 C21 H19 CONECT C24 4 C20 C25 H20 H21 CONECT C25 4 C24 C26 C29 H22 CONECT C26 4 C25 C27 H23 H24 CONECT C27 4 C26 N28 H25 H26 CONECT N28 3 C27 C29 H27 CONECT C29 3 C25 N28 O30 CONECT O30 1 C29 CONECT H15 1 N19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H19 1 O22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 N28 CONECT S1 4 C21 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 H31 CONECT H31 1 O3 CONECT H2 1 N19 END HET 04F 29 HETNAM 04F (1S,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl] HETNAM 2 04F propane-1-sulfonic acid FORMUL 04F C7 H14 N2 O5 S1 RESIDUE 04G 23 CONECT O4 2 C23 HO4 CONECT O5 2 C25 C28 CONECT N6 2 C26 C27 CONECT O6 1 C30 CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 O4 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 O5 C24 C26 CONECT C26 3 N6 C21 C25 CONECT C27 3 N6 C28 C32 CONECT C28 3 O5 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 O6 C29 C31 CONECT C31 3 C30 C32 H31 CONECT C32 3 C27 C31 H32 CONECT HO4 1 O4 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 END HET 04G 23 HETSYN 04G RESORUFIN HETNAM 04G 7-hydroxy-3H-phenoxazin-3-one FORMUL 04G C12 H7 N1 O3 RESIDUE 04H 27 CONECT N19 3 C23 H19 H2 CONECT C23 4 N19 C26 H231 H232 CONECT C26 4 C23 C28 C29 H26 CONECT C28 4 C26 N30 H281 H282 CONECT C29 4 C26 C31 H291 H292 CONECT N30 3 C28 C32 C33 CONECT C31 4 C29 C32 H311 H312 CONECT C32 4 N30 C31 H321 H322 CONECT C33 3 N30 N34 N35 CONECT N34 3 C33 H341 H342 CONECT N35 2 C33 H35 CONECT H19 1 N19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 N34 CONECT H342 1 N34 CONECT H35 1 N35 CONECT H2 1 N19 END HET 04H 27 HETNAM 04H (3S)-3-(aminomethyl)piperidine-1-carboximidamide FORMUL 04H C7 H16 N4 RESIDUE 04J 52 CONECT C 3 N O C11 CONECT N 3 C CA HN CONECT O 1 C CONECT N1 2 C2 C8A CONECT O1 1 CT CONECT C2 3 N1 N3 NA2 CONECT O2 2 CT HO2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C4A NA4 CONECT N5 2 C6 C4A CONECT C6 3 N5 C7 C9 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C8A CONECT C9 4 C6 N10 H9 H9A CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CD 3 CG OE1 OE2 CONECT CG 4 CB CD HG HGA CONECT CT 3 O1 O2 CA CONECT N10 3 C9 C14 HN10 CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C4A 3 C4 N5 C8A CONECT C8A 3 N1 N8 C4A CONECT NA2 3 C2 HNA2 HNAA CONECT NA4 3 C4 HNA4 HNAB CONECT OE1 1 CD CONECT OE2 2 CD HOE2 CONECT HN 1 N CONECT HO2 1 O2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HNA4 1 NA4 CONECT HNAB 1 NA4 CONECT HOE2 1 OE2 END HET 04J 52 HETSYN 04J N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)- HETSYN 2 04J L-glutamic acid HETNAM 04J Aminopterin FORMUL 04J C19 H20 N8 O5 RESIDUE 04K 63 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N13 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 C8 C29 CONECT C8 3 N7 C9 O28 CONECT C9 3 C8 C10 O11 CONECT C10 3 C5 C9 H10 CONECT O11 2 C9 C12 CONECT C12 3 O11 C30 C34 CONECT N13 3 C2 C14 HN13 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT O20 2 C17 C21 CONECT C21 4 O20 C22 H21 H21A CONECT C22 4 C21 N23 H22 H22A CONECT N23 3 C22 C24 C26 CONECT C24 4 N23 C25 H24 H24A CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 N23 C27 H26 H26A CONECT C27 4 C26 H27 H27A H27B CONECT O28 1 C8 CONECT C29 4 N7 H29 H29A H29B CONECT C30 3 C12 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 F35 CONECT C33 3 C32 C34 H33 CONECT C34 3 C12 C33 H34 CONECT F35 1 C32 CONECT H4 1 C4 CONECT H10 1 C10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 END HET 04K 63 HETNAM 04K 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluoro HETNAM 2 04K phenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 04K C26 H28 F1 N5 O3 RESIDUE 04L 59 CONECT C1 3 N2 N3 C17 CONECT N2 3 C1 C4 HN2 CONECT N3 2 C1 C6 CONECT C4 3 N2 C6 N8 CONECT C5 3 C7 N9 O18 CONECT C6 3 N3 C4 C10 CONECT C7 3 C5 C16 C19 CONECT N8 2 C4 C22 CONECT N9 3 C5 C14 HN9 CONECT C10 3 C6 C14 H10 CONECT C11 3 C12 N13 O21 CONECT C12 3 C11 C15 H12 CONECT N13 3 C11 C20 HN13 CONECT C14 3 N9 C10 C22 CONECT C15 3 C12 C25 H15 CONECT C16 3 C7 C20 H16 CONECT C17 3 C1 C27 C28 CONECT O18 1 C5 CONECT C19 3 C7 C23 C26 CONECT C20 3 N13 C16 C24 CONECT O21 1 C11 CONECT C22 3 N8 C14 H22 CONECT C23 3 C19 C24 H23 CONECT C24 3 C20 C23 H24 CONECT C25 3 C15 C29 C30 CONECT C26 4 C19 H26 H26A H26B CONECT C27 3 C17 C31 H27 CONECT C28 3 C17 C32 H28 CONECT C29 3 C25 C33 H29 CONECT C30 3 C25 C34 H30 CONECT C31 3 C27 C35 H31 CONECT C32 3 C28 C35 H32 CONECT C33 3 C29 C36 H33 CONECT C34 3 C30 C36 H34 CONECT C35 3 C31 C32 H35 CONECT C36 3 C33 C34 H36 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT HN2 1 N2 END HET 04L 59 HETNAM 04L 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{ HETNAM 2 04L [(2E)-3-phenylprop-2-enoyl]amino}benzamide FORMUL 04L C29 H23 N5 O2 RESIDUE 04M 70 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 2 CBB HOAB CONECT OAC 1 SBI CONECT OAD 1 SBI CONECT OAE 1 CBB CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CBC HAG CONECT CAH 3 CAF CBD HAH CONECT CAI 3 CAJ CBE HAI CONECT CAJ 3 CAI CBF HAJ CONECT CAK 3 CBC CBD HAK CONECT CAL 3 CBE CBG HAL CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR OAZ HAS HASA CONECT CAT 4 CAW OAY HAT HATA CONECT CAU 4 CAX OAY HAU HAUA CONECT CAV 4 OBA CBC HAV HAVA CONECT CAW 4 CAT NBH HAW HAWA CONECT CAX 4 CAU NBH HAX HAXA CONECT OAY 2 CAT CAU CONECT OAZ 2 CAS CBD CONECT OBA 2 CAV CBF CONECT CBB 3 OAB OAE CBG CONECT CBC 3 CAG CAK CAV CONECT CBD 3 CAH CAK OAZ CONECT CBE 3 CAI CAL SBI CONECT CBF 3 CAJ OBA CBG CONECT CBG 3 CAL CBB CBF CONECT NBH 3 CAW CAX SBI CONECT SBI 4 OAC OAD CBE NBH CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET 04M 70 HETSYN 04M BPH-1158 HETNAM 04M 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}b HETNAM 2 04M enzoic acid FORMUL 04M C26 H35 N1 O7 S1 RESIDUE 04N 36 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 H7 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN2 HN2A CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CBP CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 CBP CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO HAM CONECT CAN 3 CAL CAP HAN CONECT CAO 3 CAM CBC HAO CONECT CAP 3 CAN CBC HAP CONECT CBC 3 CAO CAP CBP CONECT CBP 4 O4 O6 CBC HBP CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HBP 1 CBP CONECT H7 1 O1 END HET 04N 36 HETNAM 04N 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-gluco HETNAM 2 04N pyranose FORMUL 04N C13 H17 N1 O5 RESIDUE 04O 42 CONECT C11 4 O11 C21 O51 H11 CONECT O11 2 C11 H2 CONECT C16 3 C26 C45 C66 CONECT C21 4 C11 N21 C31 H21 CONECT N21 3 C21 HN21 HN2A CONECT C26 3 C16 C36 H26 CONECT C31 4 C21 O31 C41 H31 CONECT O31 2 C31 HO31 CONECT C35 4 C45 CBJ H35 H35A CONECT C36 3 C26 C46 H36 CONECT C41 4 C31 O41 C51 H41 CONECT O41 2 C41 CBJ CONECT C45 4 C16 C35 H45 H45A CONECT C46 3 C36 C56 H46 CONECT C51 4 C41 O51 C61 H51 CONECT O51 2 C11 C51 CONECT C56 3 C46 C66 H56 CONECT C61 4 C51 O61 H61 H61A CONECT O61 2 C61 CBJ CONECT C66 3 C16 C56 H66 CONECT CBJ 4 C35 O41 O61 HBJ CONECT H11 1 C11 CONECT H21 1 C21 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H26 1 C26 CONECT H31 1 C31 CONECT HO31 1 O31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H51 1 C51 CONECT H56 1 C56 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H66 1 C66 CONECT HBJ 1 CBJ CONECT H2 1 O11 END HET 04O 42 HETNAM 04O 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha- HETNAM 2 04O D-glucopyranose FORMUL 04O C15 H21 N1 O5 RESIDUE 04P 26 CONECT C20 4 C27 H201 H202 OXT CONECT C27 4 C20 C32 C33 H27 CONECT C32 4 C27 N37 H321 H322 CONECT C33 4 C27 C38 H331 H332 CONECT N37 3 C32 C40 C41 CONECT C38 4 C33 C40 H381 H382 CONECT C40 4 N37 C38 H401 H402 CONECT C41 3 N37 N42 N43 CONECT N42 2 C41 H42 CONECT N43 3 C41 H431 H432 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H27 1 C27 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H42 1 N42 CONECT H431 1 N43 CONECT H432 1 N43 CONECT OXT 2 C20 HXT CONECT HXT 1 OXT END HET 04P 26 HETNAM 04P (3R)-3-(hydroxymethyl)piperidine-1-carboximidamide FORMUL 04P C7 H15 N3 O1 RESIDUE 04Q 23 CONECT N 3 C9 C10 H CONECT C9 4 N C16 H91C H92C CONECT C10 4 N C H101 H102 CONECT C16 3 C9 C21 C22 CONECT C 3 C10 OXT O CONECT C21 3 C16 C28 H21 CONECT C22 3 C16 C29 H22 CONECT OXT 2 C HXT CONECT O 1 C CONECT C28 3 C21 C34 H28 CONECT C29 3 C22 C34 H29 CONECT C34 3 C28 C29 H34 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HXT 1 OXT CONECT H28 1 C28 CONECT H29 1 C29 CONECT H34 1 C34 CONECT H 1 N END HET 04Q 23 HETNAM 04Q N-benzylglycine FORMUL 04Q C9 H11 N O2 RESIDUE 04R 28 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C9 CONECT N6 2 C5 N CONECT N 3 N6 C8 CA CONECT C8 3 N C9 C13 CONECT C9 3 C5 C8 C10 CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C8 C12 H13 H13A CONECT CA 4 N C H14 H14A CONECT C 3 CA O OXT CONECT O 1 C CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 CA CONECT H14A 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 04R 28 HETNAM 04R [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl HETNAM 2 04R ]acetic acid FORMUL 04R C10 H11 F3 N2 O2 RESIDUE 04S 16 CONECT N29 3 C30 HN29 H2 CONECT C30 4 N29 C31 C34 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 HN32 CONECT C33 4 N32 C34 H33 H33A CONECT C34 4 C30 C33 H34 H34A CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HN32 1 N32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H2 1 N29 END HET 04S 16 HETNAM 04S (3R)-pyrrolidin-3-amine FORMUL 04S C4 H10 N2 RESIDUE 04T 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N14 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 4 S7 H10 H10A H10B CONECT N11 3 C4 O12 O13 CONECT O12 1 N11 CONECT O13 1 N11 CONECT N14 3 C3 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 HN21 CONECT C22 3 N21 C23 O24 CONECT C23 4 C22 H23 H23A H23B CONECT O24 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN21 1 N21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 04T 39 HETNAM 04T N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)ac HETNAM 2 04T etamide FORMUL 04T C15 H15 N3 O5 S1 RESIDUE 04U 20 CONECT O9 1 C8 CONECT C8 3 O9 C10 OXT CONECT C10 4 C8 C25 N11 H10 CONECT C25 4 C10 C24 H251 H252 CONECT C24 4 C25 N26 C23 H24 CONECT N26 2 C24 N27 CONECT N27 2 N26 N28 CONECT N28 2 N27 H28 CONECT C23 4 C24 N11 H231 H232 CONECT N11 3 C10 C23 H2 CONECT H10 1 C10 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H24 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H28 1 N28 CONECT OXT 2 C8 HXT CONECT HXT 1 OXT CONECT H2 1 N11 END HET 04U 20 HETNAM 04U azanylidene-[(3S,5S)-5-carboxypyrrolidin-3-yl]imino-aza HETNAM 2 04U nium FORMUL 04U C5 H9 N4 O2 1+ RESIDUE 04V 18 CONECT N7 3 C6 C3 H2 CONECT C6 4 N7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 N7 C4 C1 H3 CONECT C1 3 C3 N2 OXT CONECT N2 2 C1 H21N CONECT OXT 2 C1 HXT CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H3 1 C3 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H21N 1 N2 CONECT HXT 1 OXT CONECT H2 1 N7 END HET 04V 18 HETNAM 04V (2S)-pyrrolidine-2-carboximidic acid FORMUL 04V C5 H10 N2 O1 RESIDUE 04W 62 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 2 CAY HOAB CONECT OAC 1 NBE CONECT OAD 1 CAY CONECT OAE 1 NBE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAZ HAG CONECT CAH 3 CAF CBA HAH CONECT CAI 3 CAJ CBB HAI CONECT CAJ 3 CAI CBC HAJ CONECT CAK 3 CAZ CBA HAK CONECT CAL 3 CBB CBD HAL CONECT CAM 4 CAA CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT OAW HAU HAUA CONECT CAV 4 OAX CAZ HAV HAVA CONECT OAW 2 CAU CBA CONECT OAX 2 CAV CBC CONECT CAY 3 OAB OAD CBD CONECT CAZ 3 CAG CAK CAV CONECT CBA 3 CAH CAK OAW CONECT CBB 3 CAI CAL NBE CONECT CBC 3 CAJ OAX CBD CONECT CBD 3 CAL CAY CBC CONECT NBE 3 OAC OAE CBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV END HET 04W 62 HETSYN 04W BPH-1186 HETNAM 04W 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid FORMUL 04W C24 H31 N1 O6 RESIDUE 04X 34 CONECT C2 4 C1 O1 H4 H5 CONECT C 3 CA O OXT CONECT N1 3 C1 C4 C0 CONECT C1 4 C2 N1 H15 H16 CONECT O1 2 C2 C3 CONECT CA 4 C N CB HA CONECT N 3 CA CE H CONECT O 1 C CONECT C4 4 N1 C3 H32 H33 CONECT CB 4 CA CG H39 H40 CONECT CG 3 CB CD H41 CONECT CD 3 CG CE C0 CONECT CE 4 N CD H44 H45 CONECT C0 4 N1 CD H55 H56 CONECT C3 4 O1 C4 H63 H64 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT HA 1 CA CONECT H32 1 C4 CONECT H33 1 C4 CONECT H39 1 CB CONECT H40 1 CB CONECT H41 1 CG CONECT H44 1 CE CONECT H45 1 CE CONECT H55 1 C0 CONECT H56 1 C0 CONECT H63 1 C3 CONECT H64 1 C3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET 04X 34 HETNAM 04X (2S)-5-(morpholin-4-ylmethyl)-1,2,3,6-tetrahydropyridin HETNAM 2 04X e-2-carboxylic acid FORMUL 04X C11 H18 N2 O3 RESIDUE 04Y 47 CONECT C4 3 C2 C9 H1 CONECT C5 3 C3 C9 H2 CONECT C6 3 C7 C10 H3 CONECT C7 3 C6 N21 H4 CONECT C8 3 C11 N21 H5 CONECT C10 3 C6 C9 C11 CONECT C13 4 C20 C14 H6 H7 CONECT C15 4 C17 C19 H8 H9 CONECT C17 4 C15 N22 H10 H11 CONECT C20 4 C13 C14 N23 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C4 C1 H14 CONECT C3 3 C5 C1 H15 CONECT C9 3 C4 C5 C10 CONECT C11 3 C8 C10 N22 CONECT C12 3 C19 N23 O24 CONECT C14 4 C13 C20 H16 H17 CONECT C16 4 C18 C19 H18 H19 CONECT C18 4 C16 N22 H20 H21 CONECT C19 4 C15 C12 C16 H22 CONECT N21 2 C7 C8 CONECT N22 3 C17 C11 C18 CONECT N23 3 C20 C12 H23 CONECT O24 1 C12 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C20 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 N23 END HET 04Y 47 HETNAM 04Y N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carb HETNAM 2 04Y oxamide FORMUL 04Y C20 H23 N3 O1 RESIDUE 04Z 43 CONECT C1 3 C2 C5 H1 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT C2 3 C1 C3 O6 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT C3 3 C2 C10 H3 CONECT N3 3 C14 C15 HN3 CONECT O3 1 C11 CONECT C4 3 C5 C10 H4 CONECT N4 3 S2 HN4 HN4A CONECT C5 3 C1 C4 H5 CONECT O6 2 C2 C7 CONECT C7 4 O6 H7 H7A H7B CONECT C10 3 C3 C4 C11 CONECT C11 3 O3 C10 C12 CONECT C12 3 S1 C11 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 04Z 43 HETNAM 04Z 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino HETNAM 2 04Z }benzenesulfonamide FORMUL 04Z C17 H16 N4 O4 S2 RESIDUE 051 60 CONECT N30 1 C30 CONECT C30 2 N30 C27 CONECT C27 3 C30 C26 C28 CONECT C26 3 C27 C25 H26 CONECT C25 3 C26 F25 C24 CONECT F25 1 C25 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C24 H29 CONECT C24 3 C25 C29 C23 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C20 CONECT C20 3 O22 C21 C19 CONECT C21 3 C20 C15 H21 CONECT C15 3 C21 C14 C16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H18 CONECT C16 3 C15 C18 C17 CONECT C17 3 C16 C12 H17 CONECT C12 3 C13 C17 S11 CONECT S11 4 C12 O32 O33 N CONECT O32 1 S11 CONECT O33 1 S11 CONECT N 3 S11 C1 H CONECT C1 4 N C3 C2 H1 CONECT C3 4 C1 C6 H31C H32C CONECT C6 4 C3 C4 H61C H62C CONECT C4 4 C6 C8 C5 H4 CONECT C8 3 C4 O4 O3 CONECT O4 2 C8 HA CONECT O3 1 C8 CONECT C5 4 C4 C2 H51C H52C CONECT C2 4 C1 C5 C7 H2 CONECT C7 3 C2 O1 O2 CONECT O1 2 C7 HB CONECT O2 1 C7 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H 1 N CONECT H1 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H4 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT HA 1 O4 CONECT HB 1 O1 END HET 051 60 HETNAM 051 (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHAL HETNAM 2 051 EN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACI HETNAM 3 051 D FORMUL 051 C26 H23 F1 N2 O7 S1 RESIDUE 052 70 CONECT C11 3 C21 C10 C12 CONECT C13 3 C14 C18 H1 CONECT C14 3 C13 C15 H2 CONECT C16 3 C17 O2 C15 CONECT C17 3 C16 C18 H3 CONECT C18 3 C13 C17 H4 CONECT C19 3 C24 C25 C20 CONECT C21 3 C11 C22 C20 CONECT C22 3 C21 C23 H5 CONECT C23 3 C22 C25 H6 CONECT C24 4 C19 H7 H8 H9 CONECT C25 3 C19 C23 C26 CONECT C26 3 C25 O3 N6 CONECT C28 4 C29 C27 H10 H11 CONECT C29 4 C28 C27 H12 H13 CONECT C1 4 C2 N1 H14 H15 CONECT C2 4 C1 O1 H16 H17 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H18 H19 CONECT C4 4 C3 N1 H20 H21 CONECT N1 3 C1 C4 C5 CONECT C5 4 N1 C6 H23 H24 CONECT C6 4 C5 N2 H25 H26 CONECT N2 3 C6 C7 H27 CONECT N3 2 C9 C12 CONECT C7 3 N2 C8 N4 CONECT C8 3 C7 C9 H28 CONECT C9 3 N3 C8 O2 CONECT C10 3 C11 N5 H29 CONECT C12 3 C11 N3 N4 CONECT N4 3 C7 C12 N5 CONECT N5 2 C10 N4 CONECT O2 2 C16 C9 CONECT C15 3 C14 C16 H30 CONECT C20 3 C19 C21 H31 CONECT O3 1 C26 CONECT N6 3 C26 C27 H32 CONECT C27 4 C28 C29 N6 H33 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C22 CONECT H6 1 C23 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H23 1 C5 CONECT H24 1 C5 CONECT H25 1 C6 CONECT H26 1 C6 CONECT H27 1 N2 CONECT H28 1 C8 CONECT H29 1 C10 CONECT H30 1 C15 CONECT H31 1 C20 CONECT H32 1 N6 CONECT H33 1 C27 END HET 052 70 HETNAM 052 N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]a HETNAM 2 052 mino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide FORMUL 052 C29 H32 N6 O3 RESIDUE 053 46 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 3 C4 C6 HN5 CONECT C6 3 C1 N5 O30 CONECT C7 3 C8 C12 C24 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 N31 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C14 C16 C25 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C18 H15 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C15 C17 N19 CONECT N19 3 C18 C20 C24 CONECT C20 3 N19 C21 C22 CONECT C21 3 C1 C17 C20 CONECT C22 3 C20 O23 O26 CONECT O23 1 C22 CONECT C24 4 C7 N19 H24 H24A CONECT C25 4 C13 F27 F28 F29 CONECT O26 2 C22 HO26 CONECT F27 1 C25 CONECT F28 1 C25 CONECT F29 1 C25 CONECT O30 1 C6 CONECT N31 3 C9 HN31 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO26 1 O26 CONECT HN31 1 N31 CONECT HN3A 1 N31 END HET 053 46 HETNAM 053 1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyr HETNAM 2 053 idin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic a HETNAM 3 053 cid FORMUL 053 C21 H15 F3 N4 O3 RESIDUE 054 49 CONECT C1 3 C2 C4 C15 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C3 C5 N7 CONECT N7 3 C6 C8 C13 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 N21 CONECT C10 3 C8 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 HO12 CONECT C13 4 N7 C14 H13 H13A CONECT C14 3 C13 C16 C20 CONECT C15 4 C1 F32 F33 F34 CONECT C16 3 C14 C17 H16 CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 N35 CONECT C20 3 C14 C19 H20 CONECT N21 3 C9 C22 C24 CONECT C22 3 N21 N23 O26 CONECT N23 3 C22 C29 HN23 CONECT C24 3 N21 O25 C28 CONECT O25 1 C24 CONECT O26 1 C22 CONECT C27 3 C28 S31 H27 CONECT C28 3 C24 C27 C29 CONECT C29 3 N23 C28 C30 CONECT C30 3 C29 S31 H30 CONECT S31 2 C27 C30 CONECT F32 1 C15 CONECT F33 1 C15 CONECT F34 1 C15 CONECT N35 3 C19 HN35 HN3A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO12 1 O12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT HN23 1 N23 CONECT H27 1 C27 CONECT H30 1 C30 CONECT HN35 1 N35 CONECT HN3A 1 N35 END HET 054 49 HETNAM 054 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydr HETNAM 2 054 othieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1 HETNAM 3 054 H-indole-2-carboxylic acid FORMUL 054 C22 H14 F3 N5 O4 S1 RESIDUE 055 57 CONECT CL1 1 C30 CONECT C30 3 CL1 C29 C25 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C31 C25 CONECT C31 4 C26 H31 H31A H31B CONECT C25 3 C30 C26 N24 CONECT N24 3 C25 C23 HN24 CONECT C23 3 N24 O33 N22 CONECT O33 1 C23 CONECT N22 3 C23 C5 HN22 CONECT C5 3 N22 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C7 C2 CONECT C7 3 C1 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C2 3 C1 C10 C3 CONECT C10 3 C9 C2 H10 CONECT C3 3 C2 C4 H3 CONECT C4 3 C5 C3 C11 CONECT C11 3 C4 O14 N12 CONECT O14 1 C11 CONECT N12 3 C11 C13 HN12 CONECT C13 4 N12 C16 C46 H13 CONECT C16 3 C13 O21 O20 CONECT O21 2 C16 HO21 CONECT O20 1 C16 CONECT C46 3 C13 C47 C51 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C49 C51 H50 CONECT C51 3 C46 C50 H51 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT HN24 1 N24 CONECT HN22 1 N22 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H3 1 C3 CONECT HN12 1 N12 CONECT H13 1 C13 CONECT HO21 1 O21 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 END HET 055 57 HETNAM 055 (2S)-{[(3-{[(2-chloro-6-methylphenyl)carbamoyl]amino}na HETNAM 2 055 phthalen-2-yl)carbonyl]amino}(phenyl)ethanoic acid FORMUL 055 C27 H22 Cl1 N3 O4 RESIDUE 056 32 CONECT O17 2 C16 H17 CONECT C16 3 O17 O18 C12 CONECT O18 1 C16 CONECT C12 3 C16 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C15 C9 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT S8 2 C9 C7 CONECT C6 3 C1 C5 H6 CONECT C9 4 C10 S8 H91C H92C CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 C7 C3 CONECT C7 4 S8 C2 H71C H72C CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C6 C4 CL2 CONECT CL2 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H17 1 O17 END HET 056 32 HETNAM 056 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACI HETNAM 2 056 D FORMUL 056 C15 H12 Cl2 O2 S1 RESIDUE 057 49 CONECT O21 1 C20 CONECT C20 3 O21 N22 C15 CONECT N22 3 C20 C23 HN22 CONECT C23 4 N22 C26 C27 C24 CONECT C26 4 C23 H26 H26A H26B CONECT C27 4 C23 H27 H27A H27B CONECT C24 4 C23 O25 H24 H24A CONECT O25 2 C24 HO25 CONECT C15 3 C20 C16 C17 CONECT C16 3 C15 C18 H16 CONECT C18 3 C16 C13 H18 CONECT C13 3 C18 N11 C14 CONECT N11 3 C13 C19 C12 CONECT C19 4 N11 H19 H19A H19B CONECT C12 3 N11 C10 H12 CONECT C17 3 C15 C14 H17 CONECT C14 3 C13 C17 C10 CONECT C10 3 C12 C14 C9 CONECT C9 3 C10 N5 C8 CONECT N5 3 C9 C6 HN5 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C3 C6 CONECT C3 3 C7 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C6 3 N5 C7 N4 CONECT N4 2 C6 C1 CONECT C1 3 C2 N4 H1 CONECT HN22 1 N22 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT HO25 1 O25 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H12 1 C12 CONECT H17 1 C17 CONECT HN5 1 N5 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 057 49 HETNAM 057 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[ HETNAM 2 057 2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide FORMUL 057 C21 H22 N4 O2 RESIDUE 058 42 CONECT C1 3 CL1 C2 C4 CONECT F1 1 C16 CONECT N1 3 C5 C8 C9 CONECT O1 2 C10 HO1 CONECT CL1 1 C1 CONECT C2 3 C1 C3 H2 CONECT O2 1 C10 CONECT C3 3 C2 C8 H3 CONECT C4 3 C1 C7 H4 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C4 C6 C8 CONECT C8 3 N1 C3 C7 CONECT C9 4 N1 C17 H9 H9A CONECT C10 3 O1 O2 C5 CONECT C11 3 C6 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 F1 C11 C15 CONECT C17 3 C9 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 058 42 HETNAM 058 1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carbox HETNAM 2 058 ylic acid FORMUL 058 C22 H15 Cl1 F1 N1 O2 RESIDUE 059 63 CONECT C36 3 C37 C35 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 H39 CONECT C40 3 C39 C35 H40 CONECT C35 3 C36 C40 C34 CONECT C34 4 C35 C33 H341 H342 CONECT C33 4 C34 S32 H331 H332 CONECT S32 4 C33 O32 O33 N31 CONECT O32 1 S32 CONECT O33 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 059 63 HETNAM 059 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-ME HETNAM 2 059 THYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORY HETNAM 3 059 L}PROPANOIC ACID FORMUL 059 C22 H31 N2 O6 P1 S1 RESIDUE 05A 74 CONECT C4 4 O2' C4'1 HC31 HC32 CONECT C1' 4 C2' N1 O4' H1' CONECT C7 4 C4' O31 H71 H72 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' O31 H2'1 CONECT C21 3 N11 N31 O21 CONECT C11 4 C1 C3'1 H2 H3 CONECT C3' 4 C2' C4' O3' H3' CONECT C41 3 C51 N31 O41 CONECT C4' 4 C7 C3' C5' O4' CONECT C8 3 C5 N3 O4 CONECT C51 3 C41 C61 C5A CONECT C5' 4 C4' N5' H5'1 H5'2 CONECT C5 3 C8 C6 C5M CONECT C6 3 C5 N1 H6 CONECT C61 3 C51 N11 H61 CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C5M 4 C5 H51 H52 H53 CONECT C1 3 C11 N5' O1 CONECT N1 3 C1' C2 C6 CONECT N11 3 C21 C61 C1'1 CONECT N5' 3 C5' C1 HN5' CONECT N3 3 C2 C8 HN3 CONECT N31 3 C21 C41 H31 CONECT O2 1 C2 CONECT O21 1 C21 CONECT O2' 2 C4 C2'1 CONECT O3' 2 C3' HO3' CONECT O31 2 C7 C2' CONECT O41 1 C41 CONECT O4' 2 C1' C4' CONECT O4 1 C8 CONECT O1 1 C1 CONECT O5' 2 P C5'1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1'1 4 N11 C2'1 O4'1 H1 CONECT C2'1 4 O2' C1'1 C3'1 HC21 CONECT C3'1 4 C11 C2'1 C4'1 H3'1 CONECT C4'1 4 C4 C3'1 C5'1 O4'1 CONECT C5'1 4 O5' C4'1 HC51 HC52 CONECT O4'1 2 C1'1 C4'1 CONECT HC31 1 C4 CONECT HC32 1 C4 CONECT H1' 1 C1' CONECT H71 1 C7 CONECT H72 1 C7 CONECT H2'1 1 C2' CONECT H2 1 C11 CONECT H3 1 C11 CONECT H3' 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H61 1 C61 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H51 1 C5M CONECT H52 1 C5M CONECT H53 1 C5M CONECT HN5' 1 N5' CONECT HN3 1 N3 CONECT H31 1 N31 CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT H1 1 C1'1 CONECT HC21 1 C2'1 CONECT H3'1 1 C3'1 CONECT HC51 1 C5'1 CONECT HC52 1 C5'1 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 05A 74 HETNAM 05A [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimi HETNAM 2 05A din-1-yl]-7-[2-[[(1S,3R,4R,7S)-3-[5-methyl-2,4-bis(oxid HETNAM 3 05A anylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2 HETNAM 4 05A .2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2, HETNAM 5 05A 5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phos HETNAM 6 05A phate FORMUL 05A C24 H30 N5 O14 P RESIDUE 05B 51 CONECT C1 4 C2 C6 C7 C11 CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O10 C12 CONECT N5 3 C8 C9 HN5 CONECT C6 4 C1 C9 H6 H6A CONECT C7 4 C1 C8 H7 H7A CONECT C8 4 N5 C7 H8 H8A CONECT C9 4 N5 C6 H9 H9A CONECT O10 1 C4 CONECT C11 3 C1 C12 N15 CONECT C12 3 C4 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C16 CONECT N15 3 C11 C14 HN15 CONECT C16 3 C14 C17 N21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 H18 CONECT N19 2 C18 C20 CONECT C20 3 N19 N21 C22 CONECT N21 2 C16 C20 CONECT C22 3 C20 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C27 H24 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 O30 CONECT C27 3 C24 C26 O28 CONECT O28 2 C27 C29 CONECT C29 4 O28 O30 H29 H29A CONECT O30 2 C26 C29 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H13 1 C13 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 END HET 05B 51 HETNAM 05B 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihyd HETNAM 2 05B rospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)- HETNAM 3 05B one FORMUL 05B C22 H21 N5 O3 RESIDUE 05C 74 CONECT C10 3 C09 C36 N11 CONECT C13 4 C12 C14 H1 H2 CONECT C15 3 C14 C16 N17 CONECT C20 4 C21 O19 H3 H4 CONECT C21 4 C20 C22 N25 H5 CONECT C22 4 C21 C23 H6 H7 CONECT C24 4 C23 N25 H8 H9 CONECT C26 4 N25 H10 H11 H12 CONECT C28 3 C14 N27 N29 CONECT C01 4 C02 H13 H14 H15 CONECT C02 3 C01 C03 C36 CONECT C03 3 C02 C04 H16 CONECT C04 3 C03 C05 H17 CONECT C05 3 C04 C06 H18 CONECT C06 3 C05 C07 C36 CONECT C07 3 C06 C08 H19 CONECT C08 3 C07 C09 H20 CONECT C09 3 C10 C08 H21 CONECT C12 4 C13 N11 H22 H23 CONECT C14 3 C13 C15 C28 CONECT C16 4 C15 N11 H24 H25 CONECT C18 3 N17 N27 O19 CONECT C23 4 C22 C24 H26 H27 CONECT C30 4 C31 N29 H28 H29 CONECT C31 4 C30 N32 H30 H31 CONECT C33 4 C34 N32 H32 H33 CONECT C34 4 C33 C35 N29 H34 CONECT C35 4 C34 H35 H36 H37 CONECT C36 3 C10 C02 C06 CONECT N11 3 C10 C12 C16 CONECT N17 2 C15 C18 CONECT N25 3 C21 C24 C26 CONECT N27 2 C28 C18 CONECT N29 3 C28 C30 C34 CONECT N32 3 C31 C33 H39 CONECT O19 2 C20 C18 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C01 CONECT H14 1 C01 CONECT H15 1 C01 CONECT H16 1 C03 CONECT H17 1 C04 CONECT H18 1 C05 CONECT H19 1 C07 CONECT H20 1 C08 CONECT H21 1 C09 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C33 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C35 CONECT H39 1 N32 END HET 05C 74 HETNAM 05C 7-(8-methylnaphthalen-1-yl)-4-[(2~{R})-2-methylpiperazi HETNAM 2 05C n-1-yl]-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6, HETNAM 3 05C 8-dihydro-5~{H}-pyrido[3,4-d]pyrimidine FORMUL 05C C29 H38 N6 O1 RESIDUE 05D 46 CONECT C4 3 C8 N18 H1 CONECT C5 3 C6 N20 H2 CONECT C6 3 C5 C15 C3 CONECT C7 3 C8 C1 N20 CONECT C8 3 C4 C7 N21 CONECT C10 4 C12 C14 H3 H4 CONECT C13 4 C11 N21 H5 H6 CONECT C15 4 C6 H7 H8 H9 CONECT C17 4 N22 H10 H11 H12 CONECT C1 3 C7 C2 H13 CONECT C2 3 C1 N18 H14 CONECT C3 3 C6 N19 H15 CONECT C9 3 C14 N22 O23 CONECT C11 4 C13 C14 H16 H17 CONECT C12 4 C10 N21 H18 H19 CONECT C14 4 C10 C9 C11 H20 CONECT C16 4 N22 H21 H22 H23 CONECT N18 2 C4 C2 CONECT N19 2 C3 N20 CONECT N20 3 C5 C7 N19 CONECT N21 3 C8 C13 C12 CONECT N22 3 C17 C9 C16 CONECT O23 1 C9 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C14 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 END HET 05D 46 HETNAM 05D N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-y HETNAM 2 05D l]piperidine-4-carboxamide FORMUL 05D C17 H23 N5 O1 RESIDUE 05E 37 CONECT C80 4 C81 O97 O1 H1 CONECT C81 4 C80 C90 O82 H2 CONECT C85 4 C86 O84 H3 H4 CONECT C86 4 C85 N87 H5 H6 CONECT C90 4 C81 C92 O91 H7 CONECT C92 4 C90 C94 O93 H8 CONECT C94 4 C92 C95 O97 H9 CONECT C95 4 C94 O96 H10 H11 CONECT N87 3 C86 H12 H13 CONECT O82 2 C81 P83 CONECT O84 2 C85 P83 CONECT O88 2 P83 H15 CONECT O89 1 P83 CONECT O91 2 C90 H16 CONECT O93 2 C92 H17 CONECT O96 2 C95 H18 CONECT O97 2 C80 C94 CONECT P83 4 O82 O84 O88 O89 CONECT O1 2 C80 H19 CONECT H1 1 C80 CONECT H2 1 C81 CONECT H3 1 C85 CONECT H4 1 C85 CONECT H5 1 C86 CONECT H6 1 C86 CONECT H7 1 C90 CONECT H8 1 C92 CONECT H9 1 C94 CONECT H10 1 C95 CONECT H11 1 C95 CONECT H12 1 N87 CONECT H13 1 N87 CONECT H15 1 O88 CONECT H16 1 O91 CONECT H17 1 O93 CONECT H18 1 O96 CONECT H19 1 O1 END HET 05E 37 HETNAM 05E 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydro HETNAM 2 05E xymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosp HETNAM 3 05E hate FORMUL 05E C8 H18 N1 O9 P1 RESIDUE 05F 75 CONECT C14 3 C13 C15 C28 CONECT C10 3 C09 C37 N11 CONECT C12 4 C13 N11 H1 H2 CONECT C13 4 C14 C12 H3 H4 CONECT C01 4 C02 H5 H6 H7 CONECT C02 3 C01 C03 C37 CONECT C03 3 C02 C04 H8 CONECT C04 3 C03 C05 H9 CONECT C05 3 C04 C06 H10 CONECT C06 3 C05 C07 C37 CONECT C07 3 C06 C08 H11 CONECT C08 3 C07 C09 H12 CONECT C09 3 C10 C08 H13 CONECT C15 3 C14 C16 N17 CONECT C16 4 C15 N11 H14 H15 CONECT C18 3 N17 N27 O19 CONECT C20 4 C21 O19 H16 H17 CONECT C21 4 C20 C22 N25 H18 CONECT C22 4 C21 C23 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 N25 H23 H24 CONECT C26 4 N25 H25 H26 H27 CONECT C28 3 C14 N27 N29 CONECT C30 4 C31 C36 N29 H28 CONECT C31 4 C30 C32 H29 H30 CONECT C32 4 C31 C33 H31 H32 CONECT C33 4 C32 C34 N29 H33 CONECT C34 4 C33 N35 H34 H35 CONECT C36 4 C30 N35 H36 H37 CONECT C37 3 C10 C02 C06 CONECT N11 3 C10 C12 C16 CONECT N17 2 C15 C18 CONECT N25 3 C21 C24 C26 CONECT N27 2 C18 C28 CONECT N29 3 C28 C30 C33 CONECT N35 3 C34 C36 H39 CONECT O19 2 C18 C20 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C03 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C32 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C34 CONECT H36 1 C36 CONECT H37 1 C36 CONECT H39 1 N35 END HET 05F 75 HETNAM 05F 4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-8-yl]-7-( HETNAM 2 05F 8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin HETNAM 3 05F -2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin HETNAM 4 05F e FORMUL 05F C30 H38 N6 O1 RESIDUE 05G 46 CONECT C13 3 C12 C14 C18 CONECT C12 3 C13 C11 H1 CONECT C11 3 C12 C10 H2 CONECT C10 3 C11 C09 O08 CONECT C01 4 C02 H3 H4 H5 CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 N01 CONECT C05 3 C04 C06 O04 CONECT C06 3 C05 C07 H7 CONECT C07 3 C02 C06 S01 CONECT C08 4 O04 H8 H9 H10 CONECT C09 3 C10 C14 N02 CONECT C14 3 C13 C09 C15 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 H12 CONECT C17 3 C16 C18 S02 CONECT C18 3 C13 C17 H13 CONECT N01 2 C04 N02 CONECT N02 2 C09 N01 CONECT O01 1 S01 CONECT O02 2 S01 H15 CONECT O03 1 S01 CONECT O04 2 C05 C08 CONECT O05 1 S02 CONECT O06 1 S02 CONECT O07 2 S02 H16 CONECT O08 2 C10 H14 CONECT S01 4 C07 O01 O02 O03 CONECT S02 4 C17 O05 O06 O07 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C03 CONECT H7 1 C06 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C08 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 O08 CONECT H15 1 O02 CONECT H16 1 O07 END HET 05G 46 HETNAM 05G 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diaz HETNAM 2 05G enyl]naphthalene-2-sulfonic acid FORMUL 05G C18 H16 N2 O8 S2 RESIDUE 05H 72 CONECT C1 3 C11 N5' O1 CONECT C1' 4 C2' N1 O4' H1' CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C21 3 N11 N31 O21 CONECT C3 4 O2' C4'1 HC31 HC32 CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 O4 CONECT C4' 4 C3' C5' O4' H4' CONECT C41 3 C51 N31 O41 CONECT C5 3 C4 C6 C5M CONECT C5' 4 C4' N5' H5'1 H5'2 CONECT C51 3 C5A C41 C61 CONECT C6 3 C5 N1 H6 CONECT C61 3 C51 N11 H61 CONECT C5M 4 C5 H52 H53 H51 CONECT C11 4 C1 C3'1 H2 H3 CONECT N1 3 C1' C2 C6 CONECT N11 3 C21 C61 C1'1 CONECT N3 3 C2 C4 HN3 CONECT N31 3 C21 C41 H31 CONECT N5' 3 C1 C5' HN5' CONECT O2 1 C2 CONECT O2' 2 C3 C2'1 CONECT O21 1 C21 CONECT O1 1 C1 CONECT O3' 2 C3' HO3' CONECT O4 1 C4 CONECT O4' 2 C1' C4' CONECT O41 1 C41 CONECT O5' 2 P C5'1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1'1 4 N11 C2'1 O4'1 H1 CONECT C2'1 4 O2' C1'1 C3'1 HC21 CONECT C3'1 4 C11 C2'1 C4'1 H3'1 CONECT C4'1 4 C3 C3'1 C5'1 O4'1 CONECT C5'1 4 O5' C4'1 HC52 HC51 CONECT O4'1 2 C1'1 C4'1 CONECT H1' 1 C1' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H61 1 C61 CONECT H52 1 C5M CONECT H53 1 C5M CONECT HN3 1 N3 CONECT H31 1 N31 CONECT HN5' 1 N5' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT H1 1 C1'1 CONECT HC21 1 C2'1 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H3'1 1 C3'1 CONECT HC52 1 C5'1 CONECT H51 1 C5M CONECT HC51 1 C5'1 END HET 05H 72 HETNAM 05H [(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimi HETNAM 2 05H din-1-yl]-7-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidany HETNAM 3 05H lidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylami HETNAM 4 05H no]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]hepta HETNAM 5 05H n-1-yl]methyl dihydrogen phosphate FORMUL 05H C23 H30 N5 O13 P RESIDUE 05I 75 CONECT C4 3 C5 N3 CAK CONECT C5 3 C4 C6 CAH CONECT C6 3 C5 N1 NAG CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 OAL CONECT CAH 4 C5 CAI H1 H2 CONECT CAI 4 CAH NAJ H3 H4 CONECT CAK 4 C4 NAJ H5 H6 CONECT CAM 4 CBD OAL H7 H8 CONECT CAN 4 CAO NAG H9 H10 CONECT CAO 4 CAN CBK NAP H11 CONECT CAQ 4 CAR CBJ NAP H12 CONECT CAR 4 CAQ NAG H13 H14 CONECT CAS 3 CAT CAX NAJ CONECT CAT 3 CAS CAU H15 CONECT CAU 3 CAT CAV H16 CONECT CAV 3 CAU CAW H17 CONECT CAW 3 CAV CAX CAY CONECT CAX 3 CAS CAW CBB CONECT CAY 3 CAW CAZ H18 CONECT CAZ 3 CAY CBA H19 CONECT CBA 3 CAZ CBB H20 CONECT CBB 3 CAX CBA CBC CONECT CBC 4 CBB H21 H22 H23 CONECT CBD 4 CAM CBH NBE H24 CONECT CBF 4 CBG NBE H25 H26 CONECT CBG 4 CBF CBH H27 H28 CONECT CBH 4 CBD CBG H29 H30 CONECT CBI 4 NBE H31 H32 H33 CONECT CBJ 4 CAQ CBK H34 H35 CONECT CBK 4 CAO CBJ H36 H37 CONECT NAG 3 C6 CAN CAR CONECT NAJ 3 CAI CAK CAS CONECT NAP 3 CAO CAQ H38 CONECT NBE 3 CBD CBF CBI CONECT OAL 2 C2 CAM CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAO CONECT H12 1 CAQ CONECT H13 1 CAR CONECT H14 1 CAR CONECT H15 1 CAT CONECT H16 1 CAU CONECT H17 1 CAV CONECT H18 1 CAY CONECT H19 1 CAZ CONECT H20 1 CBA CONECT H21 1 CBC CONECT H22 1 CBC CONECT H23 1 CBC CONECT H24 1 CBD CONECT H25 1 CBF CONECT H26 1 CBF CONECT H27 1 CBG CONECT H28 1 CBG CONECT H29 1 CBH CONECT H30 1 CBH CONECT H31 1 CBI CONECT H32 1 CBI CONECT H33 1 CBI CONECT H34 1 CBJ CONECT H35 1 CBJ CONECT H36 1 CBK CONECT H37 1 CBK CONECT H38 1 NAP END HET 05I 75 HETNAM 05I 4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-( HETNAM 2 05I 8-methylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin HETNAM 3 05I -2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin HETNAM 4 05I e FORMUL 05I C30 H38 N6 O1 RESIDUE 05J 73 CONECT N1 3 C6 C7 C2 CONECT C5 4 C6 N4 H2 H3 CONECT C6 4 N1 C5 H4 H5 CONECT C7 4 N1 H6 H7 H8 CONECT C8 3 C13 N4 C9 CONECT C10 3 C9 C11 H9 CONECT C13 3 C8 C12 H10 CONECT C15 3 N14 N16 N20 CONECT C17 3 N16 C18 N21 CONECT C26 3 C25 C27 H11 CONECT C28 3 N21 C29 N33 CONECT C2 4 N1 C3 H12 H13 CONECT C3 4 C2 N4 H14 H15 CONECT N4 3 C5 C8 C3 CONECT C9 3 C8 C10 H16 CONECT C11 3 C10 C12 N14 CONECT C12 3 C13 C11 H17 CONECT N14 3 C15 C11 H18 CONECT N16 2 C15 C17 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 N20 H19 CONECT N20 2 C15 C19 CONECT N21 3 C17 C28 N22 CONECT N22 3 N21 C23 C25 CONECT C23 3 C18 N22 O24 CONECT O24 1 C23 CONECT C25 4 C26 N22 H20 H21 CONECT C27 3 C26 H22 H23 CONECT C29 3 C28 C30 H24 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 C34 CONECT C32 3 C31 N33 C36 CONECT N33 2 C28 C32 CONECT C34 4 C31 C35 H26 H1 CONECT C35 4 C34 C36 H27 H34 CONECT C36 4 C32 C35 C37 O39 CONECT C37 4 C36 C38 H28 H29 CONECT C38 4 C37 H30 H31 H32 CONECT O39 2 C36 H33 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C26 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C9 CONECT H17 1 C12 CONECT H18 1 N14 CONECT H19 1 C19 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C34 CONECT H27 1 C35 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H31 1 C38 CONECT H32 1 C38 CONECT H33 1 O39 CONECT H1 1 C34 CONECT H34 1 C35 END HET 05J 73 HETNAM 05J 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]p HETNAM 2 05J yridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(p HETNAM 3 05J rop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin- HETNAM 4 05J 3-one FORMUL 05J C29 H34 N8 O2 RESIDUE 05K 70 CONECT C1 3 C11 N5' O1 CONECT C1' 4 C2' N1 O4' H1' CONECT C5A 4 C51 H5A1 H5A2 H5A3 CONECT C2 3 N1 N3 O2 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C21 3 N11 N31 O21 CONECT C3' 4 C2' C4' O3' H3' CONECT C4 3 C5 N3 O4 CONECT C4' 4 C3' C5' O4' H4' CONECT C41 3 C51 N31 O41 CONECT C5 3 C4 C6 C5M CONECT C5' 4 C4' N5' H5'1 H5'2 CONECT C51 3 C5A C41 C61 CONECT C6 3 C5 N1 H6 CONECT C61 3 C51 N11 H61 CONECT C5M 4 C5 H52 H53 H51 CONECT C11 4 C1 C3'1 H2 H3 CONECT N1 3 C1' C2 C6 CONECT N11 3 C21 C61 C1'1 CONECT N3 3 C2 C4 HN3 CONECT N31 3 C21 C41 H31 CONECT N5' 3 C1 C5' HN5' CONECT O2 1 C2 CONECT O21 1 C21 CONECT O1 1 C1 CONECT O3' 2 C3' HO3' CONECT O4 1 C4 CONECT O4' 2 C1' C4' CONECT O41 1 C41 CONECT O5' 2 P C5'1 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1'1 4 N11 C2'1 O4'1 H1 CONECT C2'1 4 C1'1 C3'1 HC22 HC21 CONECT C3'1 4 C11 C2'1 C4'1 H3'1 CONECT C4'1 4 C3'1 C5'1 O4'1 HC41 CONECT C5'1 4 O5' C4'1 HC51 HC52 CONECT O4'1 2 C1'1 C4'1 CONECT H1' 1 C1' CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6 1 C6 CONECT H61 1 C61 CONECT H52 1 C5M CONECT H53 1 C5M CONECT H51 1 C5M CONECT H2 1 C11 CONECT H3 1 C11 CONECT HN3 1 N3 CONECT H31 1 N31 CONECT HN5' 1 N5' CONECT HO3' 1 O3' CONECT HOP2 1 OP2 CONECT H1 1 C1'1 CONECT HC22 1 C2'1 CONECT HC21 1 C2'1 CONECT H3'1 1 C3'1 CONECT HC41 1 C4'1 CONECT HC51 1 C5'1 CONECT HC52 1 C5'1 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 05K 70 HETNAM 05K [(2S,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin HETNAM 2 05K -1-yl]-3-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylid HETNAM 3 05K ene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino] HETNAM 4 05K -2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen ph HETNAM 5 05K osphate FORMUL 05K C22 H30 N5 O12 P RESIDUE 05L 45 CONECT SE 2 C1 C1' CONECT C1 4 SE C2 O5 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C1' 4 SE C2' H1' H1'A CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' C4' H3' H3'A CONECT C4' 4 C3' C5' H4' H4'A CONECT C5' 4 C4' C6' H5' H5'A CONECT C6' 4 C5' C7' H6' H6'A CONECT C7' 4 C6' H7' H7'A H7'B CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1' 1 C1' CONECT H1'A 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' END HET 05L 45 HETSYN 05L heptyl 1-seleno-beta-D-glucoside; heptyl 1-seleno-D-glu HETSYN 2 05L coside; heptyl 1-seleno-glucoside HETNAM 05L heptyl 1-seleno-beta-D-glucopyranoside FORMUL 05L C13 H26 O5 Se1 RESIDUE 05M 87 CONECT C10 4 C05 H1 H2 H3 CONECT C13 4 C12 C14 H4 H5 CONECT C21 4 P22 H6 H7 C6 CONECT C24 3 C26 C30 P22 CONECT C26 3 C24 C27 H9 CONECT C28 3 C27 C29 H10 CONECT C01 3 C02 C06 O11 CONECT C02 3 C01 C03 O07 CONECT C03 3 C02 C04 O08 CONECT C04 3 C03 C05 O09 CONECT C05 3 C10 C04 C06 CONECT C06 3 C01 C05 C12 CONECT C12 4 C13 C06 H11 H12 CONECT C14 4 C13 H13 H14 C1 CONECT C23 3 C36 C40 P22 CONECT C25 3 C31 C35 P22 CONECT C27 3 C26 C28 H16 CONECT C29 3 C28 C30 H17 CONECT C30 3 C24 C29 H18 CONECT C31 3 C25 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C35 H22 CONECT C35 3 C25 C34 H23 CONECT C36 3 C23 C37 H24 CONECT C37 3 C36 C38 H25 CONECT C38 3 C37 C39 H26 CONECT C39 3 C38 C40 H27 CONECT C40 3 C23 C39 H28 CONECT C41 4 O07 H29 H30 H31 CONECT C42 4 O08 H32 H33 H34 CONECT O07 2 C02 C41 CONECT O08 2 C03 C42 CONECT O09 1 C04 CONECT O11 1 C01 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H16 1 C27 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C37 CONECT H26 1 C38 CONECT H27 1 C39 CONECT H28 1 C40 CONECT H29 1 C41 CONECT H30 1 C41 CONECT H31 1 C41 CONECT H32 1 C42 CONECT H33 1 C42 CONECT H34 1 C42 CONECT C1 4 C14 C2 H15 H35 CONECT C2 4 C1 C3 H36 H37 CONECT C3 4 C2 C4 H38 H39 CONECT C4 4 C3 C5 H40 H41 CONECT C5 4 C4 C6 H42 H43 CONECT C6 4 C21 C5 H44 H45 CONECT H8 1 P22 CONECT H15 1 C1 CONECT H35 1 C1 CONECT H36 1 C2 CONECT H37 1 C2 CONECT H38 1 C3 CONECT H39 1 C3 CONECT H40 1 C4 CONECT H41 1 C4 CONECT H42 1 C5 CONECT H43 1 C5 CONECT H44 1 C6 CONECT H45 1 C6 END HET 05M 87 HETNAM 05M 2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphan HETNAM 2 05M yl)decyl]cyclohexa-2,5-diene-1,4-dione FORMUL 05M C37 H45 O4 P1 RESIDUE 05N 21 CONECT N 3 CA C52 H CONECT CA 4 N C20 C HA CONECT C20 4 CA C21 C53 H16 CONECT C21 4 C20 O9 C52 H17 CONECT C 3 CA OXT O CONECT O9 2 C21 H40 CONECT C52 4 N C21 H41 H42 CONECT C53 4 C20 H43 H44 H45 CONECT HA 1 CA CONECT H16 1 C20 CONECT H17 1 C21 CONECT H40 1 O9 CONECT H41 1 C52 CONECT H42 1 C52 CONECT H43 1 C53 CONECT H44 1 C53 CONECT H45 1 C53 CONECT H 1 N CONECT OXT 2 C HXT CONECT O 1 C CONECT HXT 1 OXT END HET 05N 21 HETNAM 05N (3R,4R)-4-hydroxy-3-methyl-L-proline FORMUL 05N C6 H11 N O3 RESIDUE 05O 27 CONECT N 3 CA H H2 CONECT CD1 3 CE1 CG H4 CONECT CE1 3 CD1 CZ H5 CONECT CE2 3 CD2 CZ H6 CONECT CD2 3 CE2 CG H7 CONECT OH 2 CZ CT CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA CG H10 H11 CONECT CG 3 CD1 CD2 CB CONECT CZ 3 CE1 CE2 OH CONECT CT 4 OH F1 F2 F3 CONECT F1 1 CT CONECT F2 1 CT CONECT F3 1 CT CONECT H 1 N CONECT H2 1 N CONECT H4 1 CD1 CONECT H5 1 CE1 CONECT H6 1 CE2 CONECT H7 1 CD2 CONECT HA 1 CA CONECT H10 1 CB CONECT H11 1 CB CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 05O 27 HETNAM 05O (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal FORMUL 05O C10 H10 F3 N O3 RESIDUE 05Q 27 CONECT C6 3 C5 N1 O1 CONECT C11 3 C10 C12 H1 CONECT C15 3 C14 C10 H5 CONECT C14 3 C15 C13 H4 CONECT C2 3 N1 N3 CL1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C6 C4 N7 CONECT C8 3 N9 N7 H6 CONECT C9 4 C10 O1 H7 H8 CONECT C10 3 C11 C15 C9 CONECT C13 3 C14 C12 H3 CONECT C12 3 C11 C13 H2 CONECT N1 2 C6 C2 CONECT N3 2 C2 C4 CONECT N9 2 C4 C8 CONECT N7 3 C5 C8 H9 CONECT O1 2 C6 C9 CONECT CL1 1 C2 CONECT H1 1 C11 CONECT H5 1 C15 CONECT H4 1 C14 CONECT H3 1 C13 CONECT H2 1 C12 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 N7 END HET 05Q 27 HETSYN 05Q 2-chloranyl-6-phenylmethoxy-7H-purine HETNAM 05Q 6-benzyloxo-2-chloropurine FORMUL 05Q C12 H9 Cl1 N4 O1 RESIDUE 05R 18 CONECT CBE 3 OBF CBG OXT CONECT OBF 1 CBE CONECT CBG 4 CBE CBH HBG HBGA CONECT CBH 3 CBG CBI CBO CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CLL CBM CONECT CLL 1 CBK CONECT CBM 3 CBK CLN CBO CONECT CLN 1 CBM CONECT CBO 3 CBH CBM HBO CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBO 1 CBO CONECT OXT 2 CBE HXT CONECT HXT 1 OXT END HET 05R 18 HETNAM 05R 2-(3,4-dichlorophenyl)ethanoic acid FORMUL 05R C8 H6 Cl2 O2 RESIDUE 05S 62 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C24 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C23 H18 CONECT C19 4 C18 N3 H19 H20 CONECT N3 3 C19 C20 H21 CONECT C20 4 N3 C21 H23 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C22 4 C3 C21 H27 H28 CONECT C23 4 C18 H29 H30 H31 CONECT C24 3 C15 O2 N4 CONECT O2 1 C24 CONECT N4 3 C24 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 N3 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 N4 CONECT H33 1 N4 END HET 05S 62 HETNAM 05S (6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16 HETNAM 2 05S ,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetrad HETNAM 3 05S ecino[9,8-a]indole-9-carboxamide FORMUL 05S C24 H32 N4 O2 RESIDUE 05T 30 CONECT CAA 4 CAB CAJ HAA HAAA CONECT CAB 4 CAA NAC CAG HAB CONECT NAC 3 CAB CAD HNAC CONECT CAD 3 NAC NAE NAF CONECT NAE 3 CAD HNAE HNAA CONECT NAF 2 CAD HNAF CONECT CAG 4 CAB CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ CAK HAI CONECT CAJ 4 CAA CAI HAJ HAJA CONECT CAK 4 CAI NAL HAK HAKA CONECT NAL 3 CAK HNAL H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HNAC 1 NAC CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HNAF 1 NAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HNAL 1 NAL CONECT H2 1 NAL END HET 05T 30 HETNAM 05T 1-[4-(aminomethyl)cyclohexyl]guanidine FORMUL 05T C8 H18 N4 RESIDUE 05U 32 CONECT N3 3 C11 H33 H2 CONECT C11 4 N3 C12 C16 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C15 C14 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT C16 4 C11 O6 C17 H44 CONECT O6 2 C16 H45 CONECT C17 4 C16 C23 C18 H46 CONECT C23 4 C17 H47 H48 H49 CONECT C18 4 C17 H50 H51 H52 CONECT H33 1 N3 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C16 CONECT H45 1 O6 CONECT H46 1 C17 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C18 CONECT H2 1 N3 END HET 05U 32 HETNAM 05U (3S,4S)-4-azanyl-2,6-dimethyl-heptan-3-ol FORMUL 05U C9 H21 N1 O1 RESIDUE 05W 33 CONECT N 3 CA H H2 CONECT CA 4 N C25 C HA CONECT C25 4 CA C26 H14 H15 CONECT C26 4 C25 C28 C27 H16 CONECT C28 4 C26 H17 H18 H19 CONECT C27 4 C26 H20 H21 H22 CONECT C 4 CA C22 O H23 CONECT C22 4 C C23 C24 H24 CONECT C23 4 C22 H25 H26 H27 CONECT C24 4 C22 O7 H28 H29 CONECT O7 2 C24 H30 CONECT O 2 C H31 CONECT H 1 N CONECT HA 1 CA CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 O7 CONECT H31 1 O CONECT H2 1 N END HET 05W 33 HETNAM 05W (2R,3S,4S)-4-azanyl-2,6-dimethyl-heptane-1,3-diol FORMUL 05W C9 H21 N O2 RESIDUE 05X 45 CONECT C10 3 C15 C8 N11 CONECT C13 3 C12 C14 H1 CONECT C15 3 C10 C14 H2 CONECT C17 3 N16 O18 C19 CONECT C20 3 C21 C19 F27 CONECT C21 3 C20 C22 H3 CONECT C22 3 C21 C23 F26 CONECT C24 3 C19 C23 F25 CONECT C1 4 N2 H4 H5 H6 CONECT N2 3 C1 C3 C7 CONECT C3 4 N2 C4 H8 H9 CONECT C4 4 C3 C5 H10 H11 CONECT C5 4 C4 C6 C8 H12 CONECT C6 4 C5 C7 H13 H14 CONECT C7 4 N2 C6 H15 H16 CONECT C8 3 C10 C5 O9 CONECT O9 1 C8 CONECT N11 2 C10 C12 CONECT C12 3 C13 N11 N16 CONECT C14 3 C13 C15 H17 CONECT N16 3 C17 C12 H18 CONECT O18 1 C17 CONECT C19 3 C17 C20 C24 CONECT C23 3 C22 C24 H19 CONECT F25 1 C24 CONECT F26 1 C22 CONECT F27 1 C20 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C21 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C14 CONECT H18 1 N16 CONECT H19 1 C23 END HET 05X 45 HETNAM 05X 2,4,6-tris(fluoranyl)-N-[6-(1-methylpiperidin-4-yl)carb HETNAM 2 05X onylpyridin-2-yl]benzamide FORMUL 05X C19 H18 F3 N3 O2 RESIDUE 05Y 40 CONECT C05 4 C06 H1 H2 H3 CONECT C06 4 C05 C07 H4 H5 CONECT C07 3 C06 N08 O26 CONECT C09 3 N08 N10 N17 CONECT C11 3 C12 C16 N10 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C11 C15 N17 CONECT C18 4 C19 N17 H10 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 3 C19 C25 N21 CONECT C22 3 C23 N21 H14 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C20 C24 H17 CONECT N08 3 C07 C09 H18 CONECT N10 2 C09 C11 CONECT N17 3 C09 C16 C18 CONECT N21 2 C20 C22 CONECT O26 1 C07 CONECT H1 1 C05 CONECT H2 1 C05 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 N08 END HET 05Y 40 HETNAM 05Y ~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanam HETNAM 2 05Y ide FORMUL 05Y C17 H18 N4 O RESIDUE 05Z 27 CONECT C10 3 C11 C15 C9 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C10 C14 H5 CONECT C2 3 N1 N3 CL1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 S1 CONECT C8 3 N7 N9 H6 CONECT C9 4 C10 S1 H7 H8 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H9 CONECT N9 2 C4 C8 CONECT S1 2 C6 C9 CONECT CL1 1 C2 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H6 1 C8 CONECT H9 1 N7 END HET 05Z 27 HETSYN 05Z 2-chloranyl-6-phenylmethylsulfanyl-7H-purine HETNAM 05Z 6-benzylthio-2-chloropurine FORMUL 05Z C12 H9 Cl1 N4 S1 RESIDUE 060 17 CONECT CS 4 S HCS1 HCS2 HB CONECT N 3 CA H H2 CONECT S 2 CS C1 CONECT C1 4 S CA H1 H1A CONECT CA 4 N C1 C HA CONECT OXT 2 C HXT CONECT O 1 C CONECT C 3 CA OXT O CONECT HCS1 1 CS CONECT HCS2 1 CS CONECT HB 1 CS CONECT H 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HA 1 CA CONECT HXT 1 OXT CONECT H2 1 N END HET 060 17 HETNAM 060 S-methyl-D-cysteine FORMUL 060 C4 H9 N O2 S RESIDUE 061 58 CONECT N1 2 N2 C5 CONECT N2 2 N1 N3 CONECT N3 2 N2 N4 CONECT N4 3 N3 C5 HN4 CONECT C5 3 N1 N4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C7 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 4 C15 N19 H181 H182 CONECT N19 3 C18 C20 C33 CONECT C20 3 N19 C21 N25 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 H241 H242 H243 CONECT N25 2 C20 C26 CONECT C26 3 N25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 O30 C31 CONECT O30 2 C29 HOU CONECT C31 3 C29 C32 H31 CONECT C32 3 C26 C31 C33 CONECT C33 3 N19 C32 O34 CONECT O34 1 C33 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HOU 1 O30 CONECT H31 1 C31 END HET 061 58 HETSYN 061 L-159,061 HETNAM 061 2-BUTYL-6-HYDROXY-3-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-Y HETNAM 2 061 LMETHYL]-3H-QUINAZOLIN-4-ONE FORMUL 061 C26 H24 N6 O2 RESIDUE 062 60 CONECT N1 3 C2 C6 O60 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C10 3 C3 C11 C13 CONECT C11 3 C10 C12 C16 CONECT C12 4 C4 C11 O21 C22 CONECT C13 3 C10 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O21 2 C12 H21 CONECT C22 3 C12 N23 O63 CONECT N23 3 C22 C24 C27 CONECT C24 4 N23 C25 C34 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 N23 C26 H271 H272 CONECT C34 3 C24 N36 O64 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 H371 H372 CONECT C38 3 C37 C41 C45 CONECT C41 3 C38 C42 H41 CONECT C42 3 C41 C43 CL1 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C38 C44 C53 CONECT CL1 1 C42 CONECT C53 4 C45 N54 H531 H532 CONECT N54 3 C53 H541 H542 CONECT O60 1 N1 CONECT O63 1 C22 CONECT O64 1 C34 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H21 1 O21 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H36 1 N36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 N54 CONECT H542 1 N54 END HET 062 60 HETNAM 062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2-AMINOMET HETNAM 2 062 HYL-5-CHLOROBENZYLAMIDE, N-OXIDE FORMUL 062 C26 H25 Cl1 N4 O4 RESIDUE 063 145 CONECT N1 3 C17 C18 H1 CONECT N2 3 C28 C29 H3 CONECT O3 1 C28 CONECT N4 2 C29 C30 CONECT S5 2 C29 C31 CONECT O6 2 C23 C32 CONECT O7 2 C24 C39 CONECT F8 1 C36 CONECT O9 2 C40 C41 CONECT O10 1 C47 CONECT O11 2 C47 H4 CONECT O12 1 C50 CONECT N13 3 C54 C55 H5 CONECT N14 2 C55 C68 CONECT N15 3 C55 C61 H6 CONECT N16 3 C51 C75 H7 CONECT C17 4 N1 C21 H8 H9 CONECT C18 4 N1 C19 C26 C27 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 C25 CONECT C21 4 C17 C20 H10 H11 CONECT C22 3 C19 C23 H12 CONECT C23 3 O6 C22 C24 CONECT C24 3 O7 C23 C25 CONECT C25 3 C20 C24 H13 CONECT C26 4 C18 C28 H14 H15 CONECT C27 4 C18 H16 H17 H18 CONECT C28 3 N2 O3 C26 CONECT C29 3 N2 N4 S5 CONECT C30 3 N4 C31 H19 CONECT C31 3 S5 C30 H20 CONECT C32 3 O6 C33 C37 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C35 H22 CONECT C35 3 C34 C36 C38 CONECT C36 3 F8 C35 C37 CONECT C37 3 C32 C36 H23 CONECT C38 3 C35 C42 C46 CONECT C39 4 O7 C40 H24 H25 CONECT C40 4 O9 C39 H26 H27 CONECT C41 4 O9 C48 H28 H29 CONECT C42 3 C38 C43 H30 CONECT C43 3 C42 C44 H31 CONECT C44 3 C43 C45 C47 CONECT C45 3 C44 C46 H32 CONECT C46 3 C38 C45 H33 CONECT C47 3 O10 O11 C44 CONECT C48 4 C41 N49 H34 H35 CONECT N49 3 C48 C50 H36 CONECT C50 3 O12 N49 C51 CONECT C51 4 N16 C50 C52 H37 CONECT C52 4 C51 C53 H38 H39 CONECT C53 4 C52 C54 H40 H41 CONECT C54 4 N13 C53 H42 H43 CONECT C55 3 N13 N14 N15 CONECT O56 2 C57 C61 CONECT C57 4 O56 C58 C59 C60 CONECT C58 4 C57 H44 H45 H46 CONECT C59 4 C57 H47 H48 H49 CONECT C60 4 C57 H50 H51 H52 CONECT C61 3 N15 O56 O62 CONECT O62 1 C61 CONECT O63 2 C64 C68 CONECT C64 4 O63 C65 C66 C67 CONECT C65 4 C64 H53 H54 H55 CONECT C66 4 C64 H56 H57 H58 CONECT C67 4 C64 H59 H60 H61 CONECT C68 3 N14 O63 O69 CONECT O69 1 C68 CONECT O70 2 C71 C75 CONECT C71 4 O70 C72 C73 C74 CONECT C72 4 C71 H62 H63 H64 CONECT C73 4 C71 H65 H66 H67 CONECT C74 4 C71 H68 H69 H70 CONECT C75 3 N16 O70 O76 CONECT O76 1 C75 CONECT H1 1 N1 CONECT H3 1 N2 CONECT H4 1 O11 CONECT H5 1 N13 CONECT H6 1 N15 CONECT H7 1 N16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C37 CONECT H24 1 C39 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C43 CONECT H32 1 C45 CONECT H33 1 C46 CONECT H34 1 C48 CONECT H35 1 C48 CONECT H36 1 N49 CONECT H37 1 C51 CONECT H38 1 C52 CONECT H39 1 C52 CONECT H40 1 C53 CONECT H41 1 C53 CONECT H42 1 C54 CONECT H43 1 C54 CONECT H44 1 C58 CONECT H45 1 C58 CONECT H46 1 C58 CONECT H47 1 C59 CONECT H48 1 C59 CONECT H49 1 C59 CONECT H50 1 C60 CONECT H51 1 C60 CONECT H52 1 C60 CONECT H53 1 C65 CONECT H54 1 C65 CONECT H55 1 C65 CONECT H56 1 C66 CONECT H57 1 C66 CONECT H58 1 C66 CONECT H59 1 C67 CONECT H60 1 C67 CONECT H61 1 C67 CONECT H62 1 C72 CONECT H63 1 C72 CONECT H64 1 C72 CONECT H65 1 C73 CONECT H66 1 C73 CONECT H67 1 C73 CONECT H68 1 C74 CONECT H69 1 C74 CONECT H70 1 C74 END HET 063 145 HETNAM 063 4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl) HETNAM 2 063 carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}am HETNAM 3 063 ino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2- HETNAM 4 063 yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy} HETNAM 5 063 -2'-fluoro[1,1'-biphenyl]-4-carboxylic acid FORMUL 063 C53 H69 F1 N8 O13 S1 RESIDUE 064 58 CONECT C1 3 N4 C2 C3 CONECT N4 2 C1 O9 CONECT C5 3 C10 C2 O9 CONECT C6 4 C2 O11 H6 H6A CONECT C7 3 C3 C12 CL13 CONECT C8 3 C3 C14 CL15 CONECT C10 4 C5 C16 C17 H10 CONECT C16 4 C10 H16 H16A H16B CONECT C17 4 C10 H17 H17A H17B CONECT C18 3 C20 C21 O11 CONECT C19 3 C12 C14 H19 CONECT C20 3 C18 C22 H20 CONECT C21 3 C18 C23 H21 CONECT C22 3 C20 C24 CL25 CONECT C23 3 C21 C24 H23 CONECT C24 3 C22 C23 C26 CONECT C26 3 C24 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C28 C31 H29 CONECT C30 3 C28 C32 H30 CONECT C32 3 C30 C33 H32 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT O9 2 N4 C5 CONECT O11 2 C6 C18 CONECT C12 3 C7 C19 H12 CONECT CL13 1 C7 CONECT C14 3 C8 C19 H14 CONECT CL15 1 C8 CONECT CL25 1 C22 CONECT C31 3 C29 C33 C34 CONECT C33 3 C32 C31 H33 CONECT C34 3 C31 O35 O36 CONECT O35 1 C34 CONECT O36 2 C34 HO36 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H10 1 C10 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H33 1 C33 CONECT HO36 1 O36 END HET 064 58 HETNAM 064 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-meth HETNAM 2 064 ylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic ac HETNAM 3 064 id FORMUL 064 C28 H22 Cl3 N1 O4 RESIDUE 065 76 CONECT C2 3 O39 C3 C7 CONECT O39 2 C2 C40 CONECT C40 4 O39 O41 H401 H402 CONECT O41 2 C40 C3 CONECT C3 3 C2 O41 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 N11 C17 H161 H162 CONECT C17 4 C16 O18 C19 H17 CONECT O18 2 C17 H18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H24 CONECT C25 4 C24 O26 H251 H252 CONECT O26 2 C25 C27 CONECT C27 4 O26 O28 C31 H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 C38 H321 H322 CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H24 1 C24 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H20 1 N20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H4 1 C4 END HET 065 76 HETSYN 065 RL-98065; [(1R,5S,6R)-2,8-DIOXABICYCLO[3.3.0]OCT-6-YL]N HETSYN 2 065 -[(2S,3R)-4-[(3,4-METHYLENEDIOXYPHENYL)SULFONYL-(2-METH HETSYN 3 065 YLPROPYL)AMINO]-3-HYDROXY-1-PHENYL-BUTAN-2-YL] CARBAMAT HETSYN 4 065 E HETNAM 065 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HY HETNAM 2 065 DROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)- HETNAM 3 065 1-PHENYLBUTAN-2-YLCARBAMATE FORMUL 065 C28 H36 N2 O9 S RESIDUE 066 63 CONECT O5 1 C26 CONECT C26 3 O5 N4 C8 CONECT N4 3 C26 HN4 HN4A CONECT C8 3 C26 C9 C7 CONECT C9 3 C8 N2 H9 CONECT N2 2 C9 C10 CONECT C10 3 N2 C16 C11 CONECT C16 3 C10 C15 C7 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 S C13 CONECT S 4 C14 O3 C17 O2 CONECT O3 1 S CONECT C17 3 S C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C23 C20 CONECT C23 3 C21 N3 O4 CONECT N3 3 C23 C25 C24 CONECT C25 4 N3 H25 H25A H25B CONECT C24 4 N3 H24 H24A H24B CONECT O4 1 C23 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT O2 1 S CONECT C13 3 C14 C11 H13 CONECT C11 3 C10 C13 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C7 3 C8 C16 N1 CONECT N1 3 C7 C6 HN1 CONECT C6 3 N1 C27 C5 CONECT C27 3 C6 C2 H27 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C27 C3 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H1 H1A H1B CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT HN1 1 N1 CONECT H27 1 C27 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 066 63 HETNAM 066 6-{[3-(dimethylcarbamoyl)phenyl]sulfonyl}-4-[(3-methoxy HETNAM 2 066 phenyl)amino]-8-methylquinoline-3-carboxamide FORMUL 066 C27 H26 N4 O5 S1 RESIDUE 067 42 CONECT RU 10 CAP CAQ CAR CAS CONECT RU 10 CAT CAU CAV CAW CONECT RU 10 CAX CAY CONECT NAA 2 NAB CAF CONECT NAB 2 NAA NAG CONECT CAC 3 CAD CAH HAC CONECT CAD 3 CAC CAI HAD CONECT OAE 1 SAJ CONECT CAF 3 NAA CAL CAP CONECT NAG 3 NAB CAH CAL CONECT CAH 3 CAC NAG CAM CONECT CAI 3 CAD SAJ CAN CONECT SAJ 4 OAE CAI NAK OAO CONECT NAK 3 SAJ HNAK HNAA CONECT CAL 3 CAF NAG HAL CONECT CAM 3 CAH CAN HAM CONECT CAN 3 CAI CAM HAN CONECT OAO 1 SAJ CONECT CAP 4 RU CAF CAQ CAT CONECT CAQ 4 RU CAP CAR H5 CONECT CAR 4 RU CAQ CAS H6 CONECT CAS 4 RU CAR CAT H7 CONECT CAT 4 RU CAP CAS H8 CONECT CAU 4 RU CAV CAY HAU CONECT CAV 4 RU CAU CAW H4 CONECT CAW 4 RU CAV CAX H3 CONECT CAX 4 RU CAW CAY H2 CONECT CAY 4 RU CAU CAX H1 CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HNAK 1 NAK CONECT HNAA 1 NAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAU 1 CAU CONECT H1 1 CAY CONECT H2 1 CAX CONECT H3 1 CAW CONECT H4 1 CAV CONECT H5 1 CAQ CONECT H6 1 CAR CONECT H7 1 CAS CONECT H8 1 CAT END HET 067 42 HETNAM 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam HETNAM 2 067 ide FORMUL 067 C18 H16 N4 O2 Ru S RESIDUE 068 43 CONECT C19 4 C1 H191 H192 H193 CONECT C1 3 C19 O2 C14 CONECT O2 1 C1 CONECT C14 3 C1 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 C8 CONECT C8 3 C11 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C5 H10 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C10 C6 C4 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 O1 C17 H2 CONECT O1 2 C2 H1 CONECT C17 4 C2 C18 H171 H172 CONECT C18 3 C17 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H2 1 C2 CONECT H1 1 O1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 O19 END HET 068 43 HETNAM 068 (3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID FORMUL 068 C19 H20 O4 RESIDUE 069 18 CONECT C3 3 O3 C2 C4 CONECT O3 2 C3 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C C6 CONECT C 3 C1 O N CONECT O 1 C CONECT N 3 C O2 H CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O2 2 N HA CONECT H3 1 O3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 O2 CONECT H5 1 C5 END HET 069 18 HETNAM 069 N,3-DIHYDROXYBENZAMIDE FORMUL 069 C7 H7 N1 O3 RESIDUE 06A 53 CONECT C1 3 N1 N4 N CONECT C2 3 C3 N1 N3 CONECT C3 3 C2 C4 C CONECT C4 3 C3 N2 H1 CONECT C5 4 C6 C9 N3 H2 CONECT C6 4 C5 C7 H3 H4 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C5 C8 H9 H10 CONECT C10 4 C11 C18 N4 H11 CONECT C11 3 C10 O1 N5 CONECT C12 4 C13 N5 H12 H13 CONECT C13 4 C12 C14 C15 C17 CONECT C14 4 C13 N5 H14 H15 CONECT C15 4 C13 C16 H16 H17 CONECT C16 4 C15 C17 F H18 CONECT C17 4 C13 C16 H19 H20 CONECT C18 4 C10 H21 H22 H23 CONECT N1 2 C1 C2 CONECT N2 2 C4 N3 CONECT O1 1 C11 CONECT F 1 C16 CONECT N5 3 C11 C12 C14 CONECT N4 3 C1 C10 H24 CONECT N 3 C1 C H25 CONECT N3 3 C2 C5 N2 CONECT C 3 C3 N O CONECT O 1 C CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 N4 CONECT H25 1 N END HET 06A 53 HETNAM 06A 1-cyclopentyl-6-[[(2R)-1-(6-fluoranyl-2-azaspiro[3.3]h HETNAM 2 06A eptan-2-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyraz HETNAM 3 06A olo[3,4-d]pyrimidin-4-one FORMUL 06A C19 H25 F1 N6 O2 RESIDUE 06B 23 CONECT BR 1 C10 CONECT C10 3 BR C12 C9 CONECT C12 3 C10 O13 C4 CONECT O13 2 C12 C14 CONECT C14 4 O13 H1 H2 H3 CONECT C4 3 C12 C2 C5 CONECT C2 3 C4 O3 O1 CONECT O3 2 C2 H4 CONECT O1 1 C2 CONECT C9 3 C10 C8 H5 CONECT C8 3 C9 C5 H6 CONECT C5 3 C4 C8 O6 CONECT O6 2 C5 C7 CONECT C7 4 O6 H7 H8 H9 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 O3 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 END HET 06B 23 HETNAM 06B 3-bromo-2,6-dimethoxybenzoic acid FORMUL 06B C9 H9 Br1 O4 RESIDUE 06C 5 CONECT C1 4 H HA HB I1 CONECT H 1 C1 CONECT HA 1 C1 CONECT HB 1 C1 CONECT I1 1 C1 END HET 06C 5 HETSYN 06C Methyl iodine HETNAM 06C Iodomethane FORMUL 06C C1 H3 I1 RESIDUE 06D 36 CONECT C13 4 C14 C22 N12 H1 CONECT C14 3 C13 C15 C21 CONECT C15 3 C14 C16 H2 CONECT C02 3 C03 N12 O01 CONECT C03 4 C02 C04 H3 H4 CONECT C04 4 C03 H5 H6 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C20 O18 CONECT C19 4 O18 H9 H10 H11 CONECT C20 3 C17 C21 H12 CONECT C21 3 C14 C20 H13 CONECT C22 4 C13 C23 H14 H15 CONECT C23 4 C22 C24 H16 H17 CONECT C24 4 C23 N12 H18 H19 CONECT N12 3 C13 C02 C24 CONECT O01 1 C02 CONECT O18 2 C17 C19 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C16 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 END HET 06D 36 HETNAM 06D 1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1- HETNAM 2 06D one FORMUL 06D C14 H19 N O2 RESIDUE 06E 42 CONECT C27 3 O1 C28 OXT CONECT O1 1 C27 CONECT C28 4 C27 C29 H2 H3 CONECT C29 4 C28 C30 H4 H5 CONECT C30 4 C29 C31 H6 H7 CONECT C31 4 C30 C32 H8 H9 CONECT C32 4 C31 N17 H10 H11 CONECT N17 3 C32 C33 H12 CONECT C33 4 N17 C34 H14 H15 CONECT C34 3 C33 N19 N18 CONECT N19 2 C34 C36 CONECT C36 3 N19 C42 C37 CONECT C42 3 C36 N20 C38 CONECT N20 2 C42 C41 CONECT C41 3 N20 C40 H16 CONECT C40 3 C41 BR C39 CONECT BR 1 C40 CONECT C39 3 C40 C38 H17 CONECT C38 3 C42 C39 S CONECT S 2 C38 C37 CONECT C37 3 C36 S C35 CONECT C35 3 C37 O N18 CONECT O 1 C35 CONECT N18 3 C34 C35 H18 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C29 CONECT H5 1 C29 CONECT H6 1 C30 CONECT H7 1 C30 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C32 CONECT H11 1 C32 CONECT H12 1 N17 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C41 CONECT H17 1 C39 CONECT H18 1 N18 CONECT OXT 2 C27 H1 CONECT H1 1 OXT END HET 06E 42 HETNAM 06E 6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatri HETNAM 2 06E cyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4 HETNAM 3 06E -yl)methylamino]hexanoic acid FORMUL 06E C16 H17 Br N4 O3 S RESIDUE 06F 74 CONECT CAA 4 CBC HAA HAAA HAAB CONECT CAB 4 CBM HAB HABA HABB CONECT CAC 4 CBM HAC HACA HACB CONECT CAD 4 CBM HAD HADA HADB CONECT OAE 1 CBA CONECT OAF 1 CBB CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CBD HAH CONECT CAI 3 CAG CBE HAI CONECT CAJ 3 CAM CBC HAJ CONECT CAK 3 CAN CBC HAK CONECT CAL 3 CAO CBF HAL CONECT CAM 3 CAJ CBG HAM CONECT CAN 3 CAK CBG HAN CONECT CAO 3 CAL CBK HAO CONECT CAP 3 CBD CBE HAP CONECT CAQ 3 CBF CBH HAQ CONECT CAR 3 CBI CBJ HAR CONECT CAS 4 CAT CAU HAS HASA CONECT CAT 4 CAS CAV HAT HATA CONECT CAU 4 CAS CBA HAU HAUA CONECT CAV 4 CAT CBH HAV HAVA CONECT NAW 2 CBJ NBL CONECT NAX 3 CBB CBD HNAX CONECT NAY 3 CBB CBI HNAY CONECT NAZ 3 CBE CBF HNAZ CONECT CBA 3 OAE CAU CBK CONECT CBB 3 OAF NAX NAY CONECT CBC 3 CAA CAJ CAK CONECT CBD 3 CAH CAP NAX CONECT CBE 3 CAI CAP NAZ CONECT CBF 3 CAL CAQ NAZ CONECT CBG 3 CAM CAN NBL CONECT CBH 3 CAQ CAV CBK CONECT CBI 3 CAR NAY NBL CONECT CBJ 3 CAR NAW CBM CONECT CBK 3 CAO CBA CBH CONECT NBL 3 NAW CBG CBI CONECT CBM 4 CAB CAC CAD CBJ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HNAX 1 NAX CONECT HNAY 1 NAY CONECT HNAZ 1 NAZ END HET 06F 74 HETNAM 06F 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{ HETNAM 2 06F 3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)am HETNAM 3 06F ino]phenyl}urea FORMUL 06F C32 H35 N5 O2 RESIDUE 06G 39 CONECT C1 4 O1 C2 C6 H1 CONECT O1 2 C1 P1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O13 2 P1 H7 CONECT O41 2 P4 H8 CONECT P4 4 O41 O42 O43 O4 CONECT O42 1 P4 CONECT O43 2 P4 H9 CONECT O4 2 C4 P4 CONECT O3 2 C3 H10 CONECT O2 2 C2 H11 CONECT P1 4 O1 O13 O11 O12 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 C6 P6 CONECT P6 4 O6 O61 O62 O63 CONECT O61 2 P6 H13 CONECT O62 1 P6 CONECT O63 2 P6 H14 CONECT O5 2 C5 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 O13 CONECT H8 1 O41 CONECT H9 1 O43 CONECT H10 1 O3 CONECT H11 1 O2 CONECT H12 1 O12 CONECT H13 1 O61 CONECT H14 1 O63 CONECT H15 1 O5 END HET 06G 39 HETSYN 06G [(1R,2R,3S,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphospho HETSYN 2 06G nooxy-cyclohexyl] dihydrogen phosphate HETNAM 06G D-myo-inositol 1,4,6-trisphosphate FORMUL 06G C6 H15 O15 P3 RESIDUE 06H 64 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C25 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C24 H18 CONECT C19 3 C18 O2 N3 CONECT O2 1 C19 CONECT N3 3 C19 C20 C23 CONECT C20 4 N3 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 4 C3 C21 H23 H24 CONECT C23 4 N3 H25 H26 H27 CONECT C24 4 C18 H28 H29 H30 CONECT C25 3 C15 O3 N4 CONECT O3 1 C25 CONECT N4 3 C25 H31 H32 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 N4 CONECT H32 1 N4 END HET 06H 64 HETNAM 06H (6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14 HETNAM 2 06H ,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclo HETNAM 3 06H tetradecino[9,8-a]indole-9-carboxamide FORMUL 06H C25 H32 N4 O3 RESIDUE 06I 54 CONECT C1 3 C2 N4 O1 CONECT C2 3 C1 C14 C3 CONECT N3 3 C18 C19 H19 CONECT N4 3 C1 C20 C21 CONECT C5 3 C6 C4 CL1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C13 O2 CONECT C8 4 C9 O2 H4 H3 CONECT C9 3 C8 C10 N1 CONECT C10 3 C9 C11 S1 CONECT C11 4 C10 H7 H5 H6 CONECT C12 3 N1 S1 H8 CONECT C14 3 C2 C15 H10 CONECT C15 3 C14 C20 C16 CONECT C17 3 C16 N2 O3 CONECT C18 3 N3 C16 H12 CONECT C19 3 N3 N2 O4 CONECT C20 3 N4 C15 H13 CONECT C22 3 C23 C21 H14 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 N5 H16 CONECT C13 3 C7 C3 H9 CONECT C16 3 C15 C17 C18 CONECT C21 3 N4 C22 C25 CONECT C25 3 C21 N5 H17 CONECT C3 3 C2 C13 C4 CONECT C4 3 C5 C3 H1 CONECT N1 2 C9 C12 CONECT N2 3 C17 C19 H11 CONECT N5 2 C24 C25 CONECT O1 1 C1 CONECT O2 2 C7 C8 CONECT O3 1 C17 CONECT O4 1 C19 CONECT S1 2 C10 C12 CONECT CL1 1 C5 CONECT H2 1 C6 CONECT H4 1 C8 CONECT H3 1 C8 CONECT H7 1 C11 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H8 1 C12 CONECT H10 1 C14 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H9 1 C13 CONECT H17 1 C25 CONECT H1 1 C4 CONECT H11 1 N2 CONECT H19 1 N3 END HET 06I 54 HETNAM 06I 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]ph HETNAM 2 06I enyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H, HETNAM 3 06I 3H)-dione FORMUL 06I C25 H18 Cl1 N5 O4 S1 RESIDUE 06J 66 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C25 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C26 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 H18 H19 CONECT C19 4 C18 C20 N3 H20 CONECT C20 4 C19 C21 H21 H22 CONECT C21 4 C20 C22 H23 H24 CONECT C22 4 C21 N3 H25 H26 CONECT N3 3 C19 C22 C23 CONECT C23 4 N3 C24 H28 H29 CONECT C24 4 C23 C25 H30 H31 CONECT C25 4 C3 C24 H32 H33 CONECT C26 3 C15 O2 N4 CONECT O2 1 C26 CONECT N4 3 C26 H34 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 N4 CONECT H35 1 N4 END HET 06J 66 HETNAM 06J (3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,1 HETNAM 2 06J 7,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4 HETNAM 3 06J ][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxami HETNAM 4 06J de FORMUL 06J C26 H34 N4 O2 RESIDUE 06K 13 CONECT C2 3 N1 N3 CL1 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 CL2 CONECT C8 3 N7 N9 H1 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT N7 3 C5 C8 H2 CONECT N9 2 C4 C8 CONECT CL1 1 C2 CONECT CL2 1 C6 CONECT H1 1 C8 CONECT H2 1 N7 END HET 06K 13 HETSYN 06K 2,6-dichloropurine HETNAM 06K 2,6-bis(chloranyl)-7H-purine FORMUL 06K C5 H2 Cl2 N4 RESIDUE 06L 81 CONECT C4 4 C5 C20 C3 H1 CONECT C5 4 C4 C6 C22 C23 CONECT C6 4 C5 C7 C21 C12 CONECT C7 4 C6 C8 C19 H2 CONECT C8 4 C7 C10 C18 C9 CONECT C10 4 C8 C13 C11 H3 CONECT C13 4 C10 C15 C14 C16 CONECT C15 4 C13 H4 H5 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C20 4 C4 C19 H9 H10 CONECT C21 4 C6 H11 H12 H13 CONECT C22 4 C5 H14 H15 H16 CONECT C24 4 C2 C23 H17 H18 CONECT C26 3 C28 C25 C27 CONECT C28 4 C26 H19 H20 H21 CONECT C1 3 C2 O1 O2 CONECT C11 4 C10 C12 H22 H23 CONECT C12 4 C6 C11 H24 H25 CONECT C14 4 C13 H26 H27 H28 CONECT C16 4 C13 C17 O3 H29 CONECT C18 4 C8 C17 H30 H31 CONECT C19 4 C7 C20 H32 H33 CONECT C2 4 C24 C1 C3 C30 CONECT C23 4 C5 C24 H34 H35 CONECT C25 4 C26 C29 C3 H36 CONECT C27 3 C26 H37 H38 CONECT C29 4 C25 C30 H39 H40 CONECT C3 4 C4 C2 C25 H41 CONECT C30 4 C2 C29 H42 H43 CONECT C9 4 C8 H44 H45 H46 CONECT O1 2 C1 H47 CONECT O2 1 C1 CONECT O3 2 C16 H48 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C16 CONECT H30 1 C18 CONECT H31 1 C18 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C25 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C29 CONECT H40 1 C29 CONECT H41 1 C3 CONECT H42 1 C30 CONECT H43 1 C30 CONECT H44 1 C9 CONECT H45 1 C9 CONECT H46 1 C9 CONECT H47 1 O1 CONECT H48 1 O3 END HET 06L 81 HETNAM 06L Betulinic acid FORMUL 06L C30 H48 O3 RESIDUE 06M 61 CONECT C10 3 C09 C11 H1 CONECT N12 2 C13 C11 CONECT C13 3 N12 C14 N17 CONECT C15 3 C14 C16 H2 CONECT C20 4 C26 C19 C25 S21 CONECT C26 4 C20 C25 H3 H4 CONECT C28 3 C05 N29 H5 CONECT C02 3 C03 N29 O01 CONECT C03 3 C02 C04 N36 CONECT C04 3 C03 C05 C34 CONECT C05 3 C28 C04 C06 CONECT C06 3 C05 C27 N07 CONECT C08 3 C09 N07 N18 CONECT C09 3 C10 C08 C14 CONECT C11 3 C10 N12 H6 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 N17 H7 CONECT C19 3 C20 C27 N18 CONECT C23 4 S21 H8 H9 H10 CONECT C25 4 C20 C26 H11 H12 CONECT C27 3 C06 C19 H13 CONECT C30 4 C31 N29 H14 H15 CONECT C31 4 C30 C32 H16 H17 CONECT C32 3 C31 C33 H18 CONECT C33 3 C32 H19 H20 CONECT C34 3 C04 C35 H21 CONECT C35 3 C34 N36 H22 CONECT N07 2 C06 C08 CONECT N17 3 C13 C16 H23 CONECT N18 2 C08 C19 CONECT N22 2 S21 H24 CONECT N29 3 C28 C02 C30 CONECT N36 3 C03 C35 H26 CONECT O01 1 C02 CONECT O24 1 S21 CONECT S21 4 C20 C23 N22 O24 CONECT H1 1 C10 CONECT H2 1 C15 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C28 CONECT H6 1 C11 CONECT H7 1 C16 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C27 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C35 CONECT H23 1 N17 CONECT H24 1 N22 CONECT H26 1 N36 END HET 06M 61 HETNAM 06M 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]c HETNAM 2 06M yclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin- HETNAM 3 06M 4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one FORMUL 06M C26 H25 N7 O2 S1 RESIDUE 06N 33 CONECT C7 3 C8 C1 N11 CONECT C8 3 C7 N9 H1 CONECT C1 3 C7 C6 C2 CONECT C5 3 C6 C4 H2 CONECT C6 3 C1 C5 H3 CONECT C4 3 C5 C3 O19 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H5 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 S12 CONECT N11 3 C7 C10 N14 CONECT S12 2 C10 C13 CONECT C13 3 S12 N14 N15 CONECT N14 2 N11 C13 CONECT N15 3 C13 C16 H6 CONECT C16 4 N15 C17 H7 H8 CONECT C17 4 C16 C18 H9 H10 CONECT C18 4 C17 H11 H12 H13 CONECT O19 2 C4 H14 CONECT H1 1 C8 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 N15 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 O19 END HET 06N 33 HETNAM 06N 4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl] HETNAM 2 06N phenol FORMUL 06N C13 H14 N4 O1 S1 RESIDUE 06O 183 CONECT C14 4 C13 C15 H1 H2 CONECT C11 4 C10 C12 H3 H4 CONECT C10 4 C11 C09 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 C14 C12 H9 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 C17 H13 H14 CONECT C20 4 C21 C19 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 H19 H20 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H24 H25 CONECT C02 4 C03 CA2 O01 H26 CONECT C03 4 C02 C05 O04 H27 CONECT C05 4 C03 C24 O06 H28 CONECT C07 3 C08 O06 O23 CONECT C08 4 C07 C09 H29 H30 CONECT C09 4 C10 C08 H31 H32 CONECT C19 4 C20 C18 H33 H34 CONECT C24 4 C05 C71 O25 H35 CONECT C28 4 C29 O27 H36 H37 CONECT C29 4 C28 C50 O30 H38 CONECT C31 3 C32 O30 O49 CONECT C32 4 C31 C33 H39 H40 CONECT C33 4 C32 C34 H41 H42 CONECT C34 4 C33 C35 H43 H44 CONECT C35 4 C34 C36 H45 H46 CONECT C36 4 C35 C37 H47 H48 CONECT C37 4 C36 C38 H49 H50 CONECT C38 4 C37 C39 H51 H52 CONECT C39 3 C38 C40 H53 CONECT C40 3 C39 C41 H54 CONECT C41 3 C40 C42 H55 CONECT C42 3 C41 C43 H56 CONECT C43 4 C42 C44 H57 H58 CONECT C44 4 C43 C45 H59 H60 CONECT C45 4 C44 C46 H61 H62 CONECT C46 4 C45 C47 H63 H64 CONECT C47 4 C46 C48 H65 H66 CONECT C48 4 C47 H67 H68 H69 CONECT C50 4 C29 O51 H70 H71 CONECT C52 3 C53 O51 O68 CONECT C53 4 C52 C54 H72 H73 CONECT C54 4 C53 C55 H74 H75 CONECT C55 4 C54 C56 H76 H77 CONECT C56 4 C55 C57 H78 H79 CONECT C57 4 C56 C58 H80 H81 CONECT C58 4 C57 C59 H82 H83 CONECT C59 4 C58 C60 H84 H85 CONECT C60 4 C59 C61 H86 H87 CONECT C61 4 C60 C62 H88 H89 CONECT C62 4 C61 C63 H90 H91 CONECT C63 4 C62 C64 H92 H93 CONECT C64 4 C63 C65 H94 H95 CONECT C65 4 C64 C66 H96 H97 CONECT C66 4 C65 C67 H98 H99 CONECT C67 4 C66 H100 H101 H102 CONECT C71 4 C24 CA2 O72 H103 CONECT CA2 4 C02 C71 OA3 H104 CONECT O01 2 C02 H105 CONECT O04 2 C03 H106 CONECT O06 2 C05 C07 CONECT O23 1 C07 CONECT O25 2 C24 P26 CONECT O27 2 C28 P26 CONECT O30 2 C29 C31 CONECT O49 1 C31 CONECT O51 2 C50 C52 CONECT O68 1 C52 CONECT O69 2 P26 H107 CONECT O70 1 P26 CONECT O72 2 C71 H108 CONECT OA3 2 CA2 H109 CONECT P26 4 O25 O27 O69 O70 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C02 CONECT H27 1 C03 CONECT H28 1 C05 CONECT H29 1 C08 CONECT H30 1 C08 CONECT H31 1 C09 CONECT H32 1 C09 CONECT H33 1 C19 CONECT H34 1 C19 CONECT H35 1 C24 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C32 CONECT H40 1 C32 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C34 CONECT H44 1 C34 CONECT H45 1 C35 CONECT H46 1 C35 CONECT H47 1 C36 CONECT H48 1 C36 CONECT H49 1 C37 CONECT H50 1 C37 CONECT H51 1 C38 CONECT H52 1 C38 CONECT H53 1 C39 CONECT H54 1 C40 CONECT H55 1 C41 CONECT H56 1 C42 CONECT H57 1 C43 CONECT H58 1 C43 CONECT H59 1 C44 CONECT H60 1 C44 CONECT H61 1 C45 CONECT H62 1 C45 CONECT H63 1 C46 CONECT H64 1 C46 CONECT H65 1 C47 CONECT H66 1 C47 CONECT H67 1 C48 CONECT H68 1 C48 CONECT H69 1 C48 CONECT H70 1 C50 CONECT H71 1 C50 CONECT H72 1 C53 CONECT H73 1 C53 CONECT H74 1 C54 CONECT H75 1 C54 CONECT H76 1 C55 CONECT H77 1 C55 CONECT H78 1 C56 CONECT H79 1 C56 CONECT H80 1 C57 CONECT H81 1 C57 CONECT H82 1 C58 CONECT H83 1 C58 CONECT H84 1 C59 CONECT H85 1 C59 CONECT H86 1 C60 CONECT H87 1 C60 CONECT H88 1 C61 CONECT H89 1 C61 CONECT H90 1 C62 CONECT H91 1 C62 CONECT H92 1 C63 CONECT H93 1 C63 CONECT H94 1 C64 CONECT H95 1 C64 CONECT H96 1 C65 CONECT H97 1 C65 CONECT H98 1 C66 CONECT H99 1 C66 CONECT H100 1 C67 CONECT H101 1 C67 CONECT H102 1 C67 CONECT H103 1 C71 CONECT H104 1 CA2 CONECT H105 1 O01 CONECT H106 1 O04 CONECT H107 1 O69 CONECT H108 1 O72 CONECT H109 1 OA3 END HET 06O 183 HETNAM 06O [(2~{R})-1-hexadecanoyloxy-3-[[(1~{S},2~{R},3~{R},4~{S} HETNAM 2 06O ,5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidan HETNAM 3 06O yl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propan-2-yl] HETNAM 4 06O (9~{Z},11~{Z})-octadeca-9,11-dienoate FORMUL 06O C59 H109 O14 P1 RESIDUE 06P 54 CONECT N4 3 C3 HN4 HN4A CONECT C3 4 N4 C5 C2 H3 CONECT C5 3 C3 O7 N6 CONECT O7 1 C5 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C8 C12 CONECT C8 3 C1 C9 H8 CONECT C12 3 C1 C11 H12 CONECT C9 3 C8 C10 H9 CONECT C11 3 C12 C10 H11 CONECT C10 3 C9 C11 H10 CONECT N6 3 C5 C13 C21 CONECT C13 4 N6 C14 C19 H13 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT C19 4 C13 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N6 C20 H21 H21A CONECT N16 3 C14 C17 HN16 CONECT C17 4 N16 C18 H17 H17A CONECT C18 3 C17 C22 C27 CONECT C22 3 C18 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C26 CONECT C25 4 N24 H25 H25A H25B CONECT C26 3 N24 C27 H26 CONECT C27 3 C18 C26 H27 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 06P 54 HETNAM 06P D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-pr HETNAM 2 06P olinamide FORMUL 06P C21 H27 N4 O2 1+ RESIDUE 06Q 80 CONECT C02 3 C37 N03 O01 CONECT C04 4 C05 C13 N03 H1 CONECT C05 4 C04 C06 H2 H3 CONECT C06 3 C05 C07 C12 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C11 F10 CONECT C11 3 C09 C12 H6 CONECT C12 3 C06 C11 H7 CONECT C13 3 C04 N14 O36 CONECT C15 4 C16 C24 N14 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 C22 H11 CONECT C18 4 C17 C19 H12 H13 CONECT C19 4 C18 C20 H14 H15 CONECT C20 4 C19 N21 H16 H17 CONECT C22 3 C17 N21 O23 CONECT C24 4 C15 C26 O25 H18 CONECT C26 3 C24 N27 O35 CONECT C28 4 C29 N27 H19 H20 CONECT C29 3 C28 C30 C34 CONECT C30 3 C29 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 C31 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C29 C33 H25 CONECT C37 3 C02 C38 O45 CONECT C38 3 C37 C39 H26 CONECT C39 3 C38 C40 C44 CONECT C40 3 C39 C41 H27 CONECT C41 3 C40 C42 H28 CONECT C42 3 C41 C43 H29 CONECT C43 3 C42 C44 H30 CONECT C44 3 C39 C43 O45 CONECT F10 1 C09 CONECT N03 3 C02 C04 H31 CONECT N14 3 C13 C15 H32 CONECT N21 3 C20 C22 H33 CONECT N27 3 C26 C28 H34 CONECT O01 1 C02 CONECT O23 1 C22 CONECT O25 2 C24 H35 CONECT O35 1 C26 CONECT O36 1 C13 CONECT O45 2 C37 C44 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C24 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C38 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C42 CONECT H30 1 C43 CONECT H31 1 N03 CONECT H32 1 N14 CONECT H33 1 N21 CONECT H34 1 N27 CONECT H35 1 O25 END HET 06Q 80 HETNAM 06Q N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2S,3S)- HETNAM 2 06Q 3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiper HETNAM 3 06Q idin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]prop HETNAM 4 06Q an-2-yl]-1-benzofuran-2-carboxamide FORMUL 06Q C34 H35 F N4 O6 RESIDUE 06R 30 CONECT FAA 1 CAB CONECT CAB 4 FAA FAC FAD CAE CONECT FAC 1 CAB CONECT FAD 1 CAB CONECT CAE 3 CAB CAF CAJ CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAI CAK CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAE CAI HAJ CONECT CAK 3 CAH NAL NAU CONECT NAL 2 CAK CAM CONECT CAM 3 NAL CAN CAR CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAM CAQ CAS CONECT CAS 3 CAR OAT NAU CONECT OAT 1 CAS CONECT NAU 3 CAK CAS HNAU CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HNAU 1 NAU END HET 06R 30 HETNAM 06R 2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one FORMUL 06R C15 H9 F3 N2 O1 RESIDUE 06S 74 CONECT O13 1 C12 CONECT C12 3 O13 C10 N3 CONECT C10 3 C12 N4 C11 CONECT N4 2 C10 C14 CONECT C14 3 N4 N1 H1 CONECT N3 2 C12 C13 CONECT C13 3 N3 N5 N2 CONECT N5 3 C13 H2 H3 CONECT N2 3 C13 C11 H4 CONECT C11 3 C10 N2 N1 CONECT N1 3 C14 C11 C5 CONECT C5 4 N1 C6 O6 H5 CONECT C6 4 C5 O8 C7 H6 CONECT O8 2 C6 H7 CONECT C7 4 C6 O9 C8 H8 CONECT O9 2 C7 P2 CONECT P2 4 O9 S2 O11 O12 CONECT S2 2 P2 H9 CONECT O11 1 P2 CONECT O12 2 P2 H10 CONECT O6 2 C5 C8 CONECT C8 4 C7 O6 C9 H11 CONECT C9 4 C8 O7 H12 H13 CONECT O7 2 C9 P1 CONECT P1 4 O7 O10 S1 O3 CONECT O10 1 P1 CONECT S1 2 P1 H14 CONECT O3 2 P1 C2 CONECT C2 4 O3 C3 C1 H15 CONECT C3 4 C2 C4 O H16 CONECT C4 4 C3 O1 H17 H18 CONECT O1 2 C4 P CONECT P 4 O1 S O4 O5 CONECT S 2 P H19 CONECT O4 2 P H20 CONECT O5 1 P CONECT O 2 C3 C CONECT C1 4 C2 O2 C H21 CONECT O2 2 C1 H22 CONECT C 4 O C1 N H23 CONECT N 3 C C18 C16 CONECT C18 3 N O15 N6 CONECT O15 1 C18 CONECT C16 3 N C15 H24 CONECT C15 3 C16 C17 H25 CONECT C17 3 C15 N6 O14 CONECT N6 3 C18 C17 H26 CONECT O14 1 C17 CONECT H1 1 C14 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H4 1 N2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 O8 CONECT H8 1 C7 CONECT H9 1 S2 CONECT H10 1 O12 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 S1 CONECT H15 1 C2 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 S CONECT H20 1 O4 CONECT H21 1 C1 CONECT H22 1 O2 CONECT H23 1 C CONECT H24 1 C16 CONECT H25 1 C15 CONECT H26 1 N6 END HET 06S 74 HETNAM 06S O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin- HETNAM 2 06S 9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro HETNAM 3 06S pyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)meth HETNAM 4 06S yl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}me HETNAM 5 06S thyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-pho HETNAM 6 06S sphorothioate FORMUL 06S C19 H26 N7 O16 P3 S3 RESIDUE 06T 75 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 C22 CONECT N1 3 C3 C4 C12 CONECT C4 3 N1 C5 C9 CONECT C5 3 C2 C4 C6 CONECT C6 3 C5 O1 C7 CONECT O1 1 C6 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 C10 C11 CONECT C9 4 C4 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C11 4 C8 H11 H12 H13 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C28 CONECT C16 3 C15 C17 N2 CONECT C17 3 C12 C16 H16 CONECT N2 3 C16 C18 H17 CONECT C18 4 N2 C19 C27 H18 CONECT C19 4 C18 C20 C26 H19 CONECT C20 4 C19 N3 H20 H21 CONECT N3 3 C20 C21 C23 CONECT C21 4 N3 C22 H22 H23 CONECT C22 4 C3 C21 H24 H25 CONECT C23 3 N3 O2 C24 CONECT O2 1 C23 CONECT C24 4 C23 C25 N4 H26 CONECT C25 4 C24 H27 H28 H29 CONECT N4 3 C24 H30 H31 CONECT C26 4 C19 H33 H34 H35 CONECT C27 4 C18 H36 H37 H38 CONECT C28 3 C15 O3 N5 CONECT O3 1 C28 CONECT N5 3 C28 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 N2 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 N4 CONECT H31 1 N4 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 N5 CONECT H40 1 N5 END HET 06T 75 HETNAM 06T (5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2, HETNAM 2 06T 3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9 HETNAM 3 06T ]triazacyclotetradecino[1,2-a]indole-9-carboxamide FORMUL 06T C28 H39 N5 O3 RESIDUE 06U 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06U 51 HETNAM 06U 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06U -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06U C22 H23 N5 O1 RESIDUE 06V 55 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 4 NAU CAY HAA HAAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT NAU CONECT CAT 3 CAO CAS HAT CONECT NAU 3 CAA CAS CAV CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV OAX HAW HAWA CONECT OAX 2 CAW CAY CONECT CAY 4 CAA OAX HAY HAYA CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06V 55 HETNAM 06V 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]b HETNAM 2 06V ut-1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06V C21 H27 N5 O2 RESIDUE 06W 51 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 NAH CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CAI CONECT C5 3 C4 C6 CAK CONECT C6 3 N1 C5 NAJ CONECT CAA 3 CAU CAY HAA CONECT NAH 3 C2 HNAH HNAA CONECT CAI 4 C4 CAZ HAI HAIA CONECT NAJ 3 C6 HNAJ HNAB CONECT CAK 2 C5 CAL CONECT CAL 2 CAK CAM CONECT CAM 4 CAL CAN CAO HAM CONECT CAN 4 CAM HAN HANA HANB CONECT CAO 3 CAM CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CAR OBA CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT CAU CONECT CAT 3 CAO CAS HAT CONECT CAU 3 CAA CAS CAV CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAV NAX HAW CONECT NAX 2 CAW CAY CONECT CAY 3 CAA NAX HAY CONECT CAZ 4 CAI HAZ HAZA HAZB CONECT OBA 2 CAQ CBB CONECT CBB 4 OBA HBB HBBA HBBB CONECT HAA 1 CAA CONECT HNAH 1 NAH CONECT HNAA 1 NAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HNAJ 1 NAJ CONECT HNAB 1 NAJ CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HANB 1 CAN CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HAZB 1 CAZ CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB END HET 06W 51 HETNAM 06W 6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but HETNAM 2 06W -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 06W C22 H23 N5 O1 RESIDUE 06X 53 CONECT CLAG 1 CAZ CONECT CAZ 3 CLAG CAJ CBA CONECT CAJ 3 CAZ CAH H1 CONECT CAH 3 CAJ CAI H2 CONECT CAI 3 CAH CAK H3 CONECT CAK 3 CAI CBA H4 CONECT CBA 3 CAZ CAK CBB CONECT CBB 4 CBA CAY CAX H25 CONECT CAY 3 CBB CAV CAW CONECT CAV 3 CAY OAF OAS CONECT OAF 1 CAV CONECT OAS 2 CAV CAL CONECT CAL 4 OAS CAA H5 H6 CONECT CAA 4 CAL H7 H8 H9 CONECT CAX 3 CBB CAU CAT CONECT CAU 3 CAX OAE OAQ CONECT OAE 1 CAU CONECT OAQ 2 CAU CAB CONECT CAB 4 OAQ H10 H11 H12 CONECT CAT 3 CAX CAC NAP CONECT CAC 4 CAT H13 H14 H15 CONECT NAP 3 CAT CAW H26 CONECT CAW 3 CAY NAP CAO CONECT CAO 4 CAW OAR H16 H17 CONECT OAR 2 CAO CAN CONECT CAN 4 OAR CAM H18 H19 CONECT CAM 4 CAN NAD H20 H21 CONECT NAD 3 CAM H22 H23 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 NAD CONECT H23 1 NAD CONECT H25 1 CBB CONECT H26 1 NAP END HET 06X 53 HETSYN 06X O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chloro HETSYN 2 06X phenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate HETNAM 06X Amlodipine FORMUL 06X C20 H25 Cl1 N2 O5 RESIDUE 06Y 19 CONECT C1 3 O1 C2 OXT CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 06Y 19 HETNAM 06Y 2-phenoxyethanoic acid FORMUL 06Y C8 H8 O3 RESIDUE 06Z 34 CONECT F 1 C18 CONECT N1 2 C2 C14 CONECT C2 3 N1 N3 C4 CONECT N3 3 C2 HN3 HN3A CONECT C4 3 C2 C5 S13 CONECT C5 3 C4 C6 O12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT O12 1 C5 CONECT S13 2 C4 C14 CONECT C14 3 N1 S13 N15 CONECT N15 3 C14 C16 HN15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 F C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 06Z 34 HETNAM 06Z {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(ph HETNAM 2 06Z enyl)methanone FORMUL 06Z C16 H12 F1 N3 O1 S1 RESIDUE 070 42 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C14 H20 H21 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 CONECT H21 1 N2 END HET 070 42 HETNAM 070 (1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)ox HETNAM 2 070 iran-2-yl]propan-1-ol FORMUL 070 C18 H21 N1 O2 RESIDUE 071 61 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N18 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 N3 C5 C10 CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C5 C7 H8 H8A CONECT C9 3 C7 C10 C13 CONECT C10 3 C6 C9 N11 CONECT N11 3 C10 N12 C17 CONECT N12 2 N11 C13 CONECT C13 3 C9 N12 C14 CONECT C14 3 C13 N15 O16 CONECT N15 3 C14 HN15 HN1A CONECT O16 1 C14 CONECT C17 4 N11 H17 H17A H17B CONECT N18 3 C2 C19 HN18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 N30 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 O25 CONECT O25 2 C24 C26 CONECT C26 4 O25 H26 H26A H26B CONECT N30 3 C21 C31 C35 CONECT C31 4 N30 C32 H31 H31A CONECT C32 4 C31 N33 H32 H32A CONECT N33 3 C32 C34 C36 CONECT C34 4 N33 C35 H34 H34A CONECT C35 4 N30 C34 H35 H35A CONECT C36 4 N33 H36 H36A H36B CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN15 1 N15 CONECT HN1A 1 N15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HN18 1 N18 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 071 61 HETNAM 071 8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1 HETNAM 2 071 -methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-car HETNAM 3 071 boxamide FORMUL 071 C23 H28 N8 O2 RESIDUE 072 90 CONECT S1B 2 C1B C2A CONECT C1A 3 C1B O1A N3A CONECT C1B 4 S1B C1A C1C H1B CONECT O1A 1 C1A CONECT C1C 4 C1B C1D H1C1 H1C2 CONECT C1D 3 C1C O1D N4A CONECT O1D 1 C1D CONECT C2A 4 S1B C2B N3A H2A CONECT C2B 4 C2A C2C H2B1 H2B2 CONECT C2C 4 C2B C2D H2C1 H2C2 CONECT C2D 4 C2C C2E H2D1 H2D2 CONECT C2E 4 C2D C2F H2E1 H2E2 CONECT C2F 4 C2E C2G H2F1 H2F2 CONECT C2G 4 C2F C2H H2G1 H2G2 CONECT C2H 4 C2G H2H1 H2H2 H2H3 CONECT N3A 3 C1A C2A C3B CONECT C3B 4 N3A C3C H3B1 H3B2 CONECT C3C 4 C3B C3D H3C1 H3C2 CONECT C3D 4 C3C C3E H3D1 H3D2 CONECT C3E 4 C3D C3F H3E1 H3E2 CONECT C3F 3 C3E C3G C3H CONECT C3G 3 C3F C3I H3G CONECT C3H 3 C3F C3J H3H CONECT C3I 3 C3G C3K H3I CONECT C3J 3 C3H C3K H3J CONECT C3K 3 C3I C3J C3L CONECT C3L 3 C3K O3M O3N CONECT O3M 2 C3L HOM3 CONECT O3N 1 C3L CONECT N4A 3 C1D C4B C5B CONECT C4B 4 N4A C4C H4B1 H4B2 CONECT C4C 3 C4B C4E C4D CONECT C4E 3 C4C C4G H4E CONECT C4D 3 C4C C4F H4D CONECT C4G 3 C4E C4H H4G CONECT C4F 3 C4D C4H H4F CONECT C4H 3 C4G C4F H4H CONECT C5B 4 N4A C5C H5B1 H5B2 CONECT C5C 3 C5B C5D C5E CONECT C5D 3 C5C C5F H5D CONECT C5E 3 C5C C5G H5E CONECT C5F 3 C5D C5H H5F CONECT C5G 3 C5E C5H H5G CONECT C5H 3 C5F C5G H5H CONECT H1B 1 C1B CONECT H1C1 1 C1C CONECT H1C2 1 C1C CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2C1 1 C2C CONECT H2C2 1 C2C CONECT H2D1 1 C2D CONECT H2D2 1 C2D CONECT H2E1 1 C2E CONECT H2E2 1 C2E CONECT H2F1 1 C2F CONECT H2F2 1 C2F CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2H1 1 C2H CONECT H2H2 1 C2H CONECT H2H3 1 C2H CONECT H3B1 1 C3B CONECT H3B2 1 C3B CONECT H3C1 1 C3C CONECT H3C2 1 C3C CONECT H3D1 1 C3D CONECT H3D2 1 C3D CONECT H3E1 1 C3E CONECT H3E2 1 C3E CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT H3J 1 C3J CONECT HOM3 1 O3M CONECT H4B1 1 C4B CONECT H4B2 1 C4B CONECT H4E 1 C4E CONECT H4D 1 C4D CONECT H4G 1 C4G CONECT H4F 1 C4F CONECT H4H 1 C4H CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5D 1 C5D CONECT H5E 1 C5E CONECT H5F 1 C5F CONECT H5G 1 C5G CONECT H5H 1 C5H END HET 072 90 HETSYN 072 THIAZOLIDINONE; GW0072 HETNAM 072 (+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OX HETNAM 2 072 O-5-THIAZOLIDINE FORMUL 072 C37 H46 N2 O4 S1 RESIDUE 073 71 CONECT O71 1 C65 CONECT C65 3 O71 O66 C58 CONECT O66 2 C65 C67 CONECT C67 4 O66 H671 H672 H673 CONECT C58 3 C65 C57 C59 CONECT C57 3 C58 C56 H57 CONECT C56 3 C57 C55 H56 CONECT C59 3 C58 C60 H59 CONECT C60 3 C59 C55 H60 CONECT C55 3 C56 C60 C11 CONECT C11 4 C55 N12 C13 C37 CONECT N12 3 C11 N23 C19 CONECT N23 2 N12 N22 CONECT N22 2 N23 C18 CONECT C18 3 N22 C17 C19 CONECT C17 3 C18 C16 H17 CONECT C19 3 N12 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C16 H21 CONECT C16 3 C17 C21 H16 CONECT C13 4 C11 C2 H131 H132 CONECT C2 3 C13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C28 C6 CONECT C28 4 C5 F30 P31 F29 CONECT F30 1 C28 CONECT P31 4 C28 O34 O33 O32 CONECT O34 2 P31 H34 CONECT O33 1 P31 CONECT O32 2 P31 H32 CONECT F29 1 C28 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H1 CONECT C37 4 C11 C38 H371 H372 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C49 C45 CONECT C49 3 C43 C48 H49 CONECT C48 3 C49 C47 H48 CONECT C47 3 C48 C46 H47 CONECT C46 3 C47 C45 H46 CONECT C45 3 C43 C46 H45 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H673 1 C67 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H16 1 C16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H34 1 O34 CONECT H32 1 O32 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H45 1 C45 END HET 073 71 HETNAM 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOX HETNAM 2 073 YCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO) HETNAM 3 073 METHYLPHOSPHONIC ACID FORMUL 073 C32 H28 F2 N3 O5 P1 RESIDUE 074 58 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN11 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 O2 C6 H51 CONECT O2 2 C5 HO21 CONECT C6 4 C5 C7 H61 H62 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 HN21 CONECT C8 4 N2 C13 C9 H81 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT C9 4 C8 C11 C10 H91 CONECT C11 4 C9 C12 H111 H112 CONECT C10 4 C9 H101 H102 H103 CONECT C12 4 C11 H121 H122 H123 CONECT N3 3 C13 C17 C14 CONECT C17 4 N3 C18 C16 H171 CONECT C18 3 C17 O OT CONECT O 1 C18 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 N3 C15 H141 H142 CONECT OT 2 C18 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN11 1 N1 CONECT H51 1 C5 CONECT HO21 1 O2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT H81 1 C8 CONECT H91 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H171 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HXT 1 OT END HET 074 58 HETSYN 074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONY HETSYN 2 074 L)-L-ISOLEUCYL-L-PROLINE] HETNAM 074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROL HETNAM 2 074 INE FORMUL 074 C18 H31 N3 O6 RESIDUE 075 101 CONECT C 3 C1 N H CONECT C1 3 C C2 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 N H4 CONECT C5 3 C2 C6 O CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 C10 O H91 H92 CONECT C10 3 C9 O2 N1 CONECT N 2 C C4 CONECT O 2 C5 C9 CONECT O2 1 C10 CONECT C12 3 O5 C21 N2 CONECT O5 1 C12 CONECT C21 4 C12 C11 N1 H21 CONECT C11 4 C21 S H111 H112 CONECT S 4 C11 O8 C28 O6 CONECT O8 1 S CONECT C28 4 S H281 H282 H283 CONECT O6 1 S CONECT N1 3 C10 C21 HN1 CONECT C16 3 O3 C14 N3 CONECT N2 3 C12 C13 HN2 CONECT O3 1 C16 CONECT C14 4 C16 C13 O1 H14 CONECT C22 3 C15 C23 C27 CONECT C15 4 C22 C13 H151 H152 CONECT C25 3 C24 C26 H25 CONECT C13 4 N2 C14 C15 H13 CONECT O1 2 C14 HO1 CONECT C23 3 C22 C24 H23 CONECT C27 3 C22 C26 H27 CONECT C24 3 C25 C23 H24 CONECT C26 3 C25 C27 H26 CONECT C20 3 O4 C17 N4 CONECT N3 3 C16 C17 C19 CONECT O4 1 C20 CONECT C17 4 C20 N3 C18 H17 CONECT C18 4 C17 C29 C30 S1 CONECT C19 4 N3 S1 H191 H192 CONECT C29 4 C18 H291 H292 H293 CONECT C30 4 C18 H301 H302 H303 CONECT S1 2 C18 C19 CONECT N4 3 C20 C31 HN4 CONECT O7 2 C35 HO7 CONECT C31 4 N4 C32 C35 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C35 4 O7 C31 C39 H35 CONECT C36 3 C32 C37 C39 CONECT C37 3 C36 C38 H37 CONECT C38 3 C34 C37 H38 CONECT C39 4 C35 C36 H391 H392 CONECT H 1 C CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H21 1 C21 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H25 1 C25 CONECT H13 1 C13 CONECT HO1 1 O1 CONECT H23 1 C23 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HN4 1 N4 CONECT HO7 1 O7 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 END HET 075 101 HETSYN 075 KNI-10075 HETNAM 075 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3- HETNAM 2 075 [(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]- HETNAM 3 075 3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5 HETNAM 4 075 ,5-dimethyl-1,3-thiazolidine-4-carboxamide FORMUL 075 C40 H45 N5 O9 S2 RESIDUE 076 74 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H30 H31 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H32 CONECT C5 3 C4 C6 H33 CONECT C6 3 C5 C7 H34 CONECT C7 3 C6 C8 H35 CONECT C8 3 C3 C7 H36 CONECT N1 3 C1 C9 H29 CONECT C9 4 N1 C13 C10 H21 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H22 CONECT C11 4 C10 H26 H27 H28 CONECT C12 4 C10 H23 H24 H25 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 C23 CONECT C23 4 C24 O5 C22 H9 CONECT C22 4 C23 O4 C14 H10 CONECT O4 2 C22 H11 CONECT C14 4 C22 C15 N2 H12 CONECT C15 4 C14 C16 H13 H14 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C16 C20 H19 CONECT N2 3 C13 C14 H20 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C7 CONECT H36 1 C8 CONECT H29 1 N1 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 O4 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 N2 END HET 076 74 HETNAM 076 (S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydrox HETNAM 2 076 y-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)b HETNAM 3 076 utanamide FORMUL 076 C31 H36 N2 O5 RESIDUE 077 38 CONECT C1 3 C3 C4 H1 CONECT C2 3 C5 C6 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 3 C2 C3 C8 CONECT C8 3 C6 C10 C14 CONECT O1 2 C20 HA CONECT C10 3 C8 C60 H10 CONECT C11 3 C13 C14 H11 CONECT C12 4 C20 C16 H121 H122 CONECT C20 4 O1 C12 C17 H20 CONECT C13 3 C11 C60 C16 CONECT C14 3 C8 C11 H14 CONECT C60 3 C10 C13 H60 CONECT C16 4 C12 C13 H161 H162 CONECT C17 4 C20 C18 H171 H172 CONECT C18 3 C17 O3 O4 CONECT O3 1 C18 CONECT O4 2 C18 HB CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H14 1 C14 CONECT HA 1 O1 CONECT H20 1 C20 CONECT H60 1 C60 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HB 1 O4 END HET 077 38 HETNAM 077 (3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid FORMUL 077 C17 H18 O3 RESIDUE 078 46 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C14 H24 H25 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 CONECT H25 1 N2 END HET 078 46 HETNAM 078 (2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-d HETNAM 2 078 iol FORMUL 078 C18 H24 N2 O2 RESIDUE 079 78 CONECT C1 3 O1 C2 N1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H34 H35 CONECT O2 2 C2 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H36 CONECT C5 3 C4 C6 H37 CONECT C6 3 C5 C7 H38 CONECT C7 3 C6 C8 H39 CONECT C8 3 C3 C7 H40 CONECT N1 3 C1 C9 H33 CONECT C9 4 N1 C13 C10 H25 CONECT C13 3 C9 O3 N2 CONECT O3 1 C13 CONECT C10 4 C9 C11 C12 H26 CONECT C11 4 C10 H30 H31 H32 CONECT C12 4 C10 H27 H28 H29 CONECT C27 3 C28 C26 H1 CONECT C28 3 C27 C29 H2 CONECT C29 3 C28 C30 H3 CONECT C30 3 C29 C31 H4 CONECT C31 3 C30 C26 H5 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 C24 H6 H7 CONECT C24 4 C25 O5 C23 H8 CONECT O5 2 C24 H9 CONECT C23 4 C24 N3 C22 H10 CONECT N3 3 C23 H11 H12 CONECT C22 4 C23 O4 C14 H14 CONECT O4 2 C22 H15 CONECT C14 4 C22 C15 N2 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C16 C20 H23 CONECT N2 3 C13 C14 H24 CONECT H34 1 C2 CONECT H35 1 C2 CONECT H36 1 C4 CONECT H37 1 C5 CONECT H38 1 C6 CONECT H39 1 C7 CONECT H40 1 C8 CONECT H33 1 N1 CONECT H25 1 C9 CONECT H26 1 C10 CONECT H30 1 C11 CONECT H31 1 C11 CONECT H32 1 C11 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H1 1 C27 CONECT H2 1 C28 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 O5 CONECT H10 1 C23 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H14 1 C22 CONECT H15 1 O4 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 N2 END HET 079 78 HETNAM 079 (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenyl HETNAM 2 079 hexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide FORMUL 079 C31 H39 N3 O5 RESIDUE 07B 32 CONECT CBK 4 CAR CBJ OX0 HBK CONECT CAR 4 CBK CBO HAR1 HAR2 CONECT CBO 4 CAR CBA CBN HBO CONECT CBA 3 CBO OAE OAT CONECT OAE 1 CBA CONECT OAT 2 CBA CAB CONECT CAB 4 OAT HAB1 HAB2 HAB3 CONECT CBN 4 CBO CAZ CAQ HBN CONECT CAZ 3 CBN OAD OAS CONECT OAD 1 CAZ CONECT OAS 2 CAZ CAA CONECT CAA 4 OAS HAA1 HAA2 HAA3 CONECT CAQ 4 CBN CBJ HAQ1 HAQ2 CONECT CBJ 4 CBK CAQ OAV HBJ CONECT OAV 2 CBJ HAV CONECT OX0 2 CBK HX0 CONECT HBK 1 CBK CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HBJ 1 CBJ CONECT HX0 1 OX0 CONECT HBO 1 CBO CONECT HBN 1 CBN CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAV 1 OAV END HET 07B 32 HETNAM 07B dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dic HETNAM 2 07B arboxylate FORMUL 07B C10 H16 O6 RESIDUE 07C 27 CONECT N1 2 C6 C7 CONECT C2 3 C3 N H1 CONECT N3 3 O1 O C10 CONECT C4 3 C5 C3 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 H3 CONECT O1 1 N3 CONECT O 1 N3 CONECT C10 3 N3 C9 C11 CONECT C9 3 C5 C10 C8 CONECT C8 3 C9 C7 H4 CONECT C7 3 N1 C8 H5 CONECT C11 3 C10 C3 N2 CONECT C3 3 C2 C4 C11 CONECT N 2 C2 C1 CONECT N2 2 C11 C1 CONECT C1 3 N N2 S CONECT S 2 C1 C CONECT C 4 S H6 H7 H8 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C7 CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C END HET 07C 27 HETNAM 07C 2-methylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline FORMUL 07C C12 H8 N4 O2 S1 RESIDUE 07D 134 CONECT C4 4 C3 H1 H2 H3 CONECT C5 4 C6 C3 H4 H5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H9 H10 CONECT C13 3 C15 C12 C14 CONECT C15 4 C13 C16 H11 H12 CONECT C17 3 C16 C18 H13 CONECT C20 4 C18 H14 H15 H16 CONECT C1 4 C2 O2A H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 3 C13 C11 H21 CONECT C14 4 C13 H22 H23 H24 CONECT C16 4 C15 C17 H25 H26 CONECT C18 3 C17 C20 C19 CONECT C19 4 C18 H27 H28 H29 CONECT C2 3 C1 C3 H30 CONECT C3 3 C4 C5 C2 CONECT C9 4 C8 H31 H32 H33 CONECT NB 3 C1B C4B MG CONECT ND 3 C1D C4D MG CONECT C1A 3 C2A CHA NA CONECT C1B 3 NB C2B CHB CONECT C1C 3 C2C CHC NC CONECT C1D 3 ND C2D CHD CONECT C2A 4 C1A C3A CAA H68 CONECT C2B 3 C1B C3B CMB CONECT C2C 4 C1C C3C CMC H66 CONECT C2D 3 C1D C3D CMD CONECT C3A 4 C2A C4A CMA H67 CONECT C3B 3 C2B C4B CAB CONECT C3C 4 C2C C4C CAC H65 CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB NA CONECT C4B 3 NB C3B CHC CONECT C4C 3 C3C CHD NC CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA H34 H35 CONECT CAB 3 C3B CBB OBB CONECT CAC 4 C3C CBC H36 H37 CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA H38 H39 CONECT CBB 4 CAB H40 H41 H42 CONECT CBC 4 CAC H43 H44 H45 CONECT CBD 4 CAD CGD CHA H46 CONECT CED 4 O2D H47 H48 H49 CONECT CGA 3 CBA O1A O2A CONECT CGD 3 CBD O1D O2D CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A H50 CONECT CHC 3 C1C C4B H51 CONECT CHD 3 C1D C4C H52 CONECT CMA 4 C3A H53 H54 H55 CONECT CMB 4 C2B H56 H57 H58 CONECT CMC 4 C2C H59 H60 H61 CONECT CMD 4 C2D H62 H63 H64 CONECT NA 3 C1A C4A MG CONECT NC 3 C1C C4C MG CONECT O1A 1 CGA CONECT O1D 1 CGD CONECT O2A 2 C1 CGA CONECT O2D 2 CED CGD CONECT OBB 1 CAB CONECT OBD 1 CAD CONECT MG 4 NB ND NA NC CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C2 CONECT H31 1 C9 CONECT H32 1 C9 CONECT H33 1 C9 CONECT H34 1 CAA CONECT H35 1 CAA CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CBA CONECT H39 1 CBA CONECT H40 1 CBB CONECT H41 1 CBB CONECT H42 1 CBB CONECT H43 1 CBC CONECT H44 1 CBC CONECT H45 1 CBC CONECT H46 1 CBD CONECT H47 1 CED CONECT H48 1 CED CONECT H49 1 CED CONECT H50 1 CHB CONECT H51 1 CHC CONECT H52 1 CHD CONECT H53 1 CMA CONECT H54 1 CMA CONECT H55 1 CMA CONECT H56 1 CMB CONECT H57 1 CMB CONECT H58 1 CMB CONECT H59 1 CMC CONECT H60 1 CMC CONECT H61 1 CMC CONECT H62 1 CMD CONECT H63 1 CMD CONECT H64 1 CMD CONECT H65 1 C3C CONECT H66 1 C2C CONECT H67 1 C3A CONECT H68 1 C2A END HET 07D 134 HETNAM 07D Trans-Geranyl BACTERIOCHLOROPHYLL A FORMUL 07D C55 H68 Mg N4 O6 RESIDUE 07E 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 C1' CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT C1' 4 O1 C2' H10 H11 CONECT C2' 4 C1' C3' H12 H13 CONECT C3' 4 C2' C4' O' H14 CONECT C4' 4 C3' H15 H16 H17 CONECT O' 2 C3' H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H10 1 C1' CONECT H11 1 C1' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 C3' CONECT H15 1 C4' CONECT H16 1 C4' CONECT H17 1 C4' CONECT H18 1 O' END HET 07E 33 HETSYN 07E (3S)-3-hydroxybutyl beta-D-xyloside; (3S)-3-hydroxybuty HETSYN 2 07E l D-xyloside; (3S)-3-hydroxybutyl xyloside HETNAM 07E (3S)-3-hydroxybutyl beta-D-xylopyranoside FORMUL 07E C9 H18 O6 RESIDUE 07F 54 CONECT N1 2 C2 C3 CONECT C4 3 C5 C3 C9 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 F1 C9 CONECT C10 4 N2 C11 H4 H5 CONECT C13 3 C12 C14 H6 CONECT C15 3 C14 C16 H7 CONECT C17 3 C12 C16 H8 CONECT C20 4 C21 C19 H9 H10 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H11 CONECT C24 3 C23 C25 H12 CONECT C26 3 C21 C25 H13 CONECT C1 4 C2 H14 H15 H16 CONECT C2 3 N1 C1 C19 CONECT C3 3 N1 C4 N2 CONECT F1 1 C8 CONECT C9 3 C4 C8 O1 CONECT O1 2 C9 H17 CONECT N2 3 C10 C3 C18 CONECT C11 4 C10 C12 H18 H19 CONECT C12 3 C13 C17 C11 CONECT C14 3 C13 C15 H20 CONECT C16 3 C15 C17 H21 CONECT C18 3 N2 O2 C19 CONECT O2 1 C18 CONECT C19 3 C20 C2 C18 CONECT C23 3 C22 C24 H22 CONECT C25 3 C24 C26 H23 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 O1 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C14 CONECT H21 1 C16 CONECT H22 1 C23 CONECT H23 1 C25 END HET 07F 54 HETNAM 07F 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phe HETNAM 2 07F nylethyl)pyrimidin-4(3H)-one FORMUL 07F C26 H23 F1 N2 O2 RESIDUE 07G 55 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 F1 C5 CONECT F1 1 C4 CONECT C5 3 C4 F2 C6 CONECT F2 1 C5 CONECT C6 3 C5 C1 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C3 C1 C7 CONECT C7 4 C2 N1 H4 H5 CONECT N1 3 C7 C8 C9 CONECT C8 3 N1 O1 H6 CONECT O1 1 C8 CONECT C9 4 N1 C10 C11 H7 CONECT C10 3 C9 O2 N3 CONECT O2 1 C10 CONECT N3 3 C10 C20 H8 CONECT C20 4 N3 C22 C23 C21 CONECT C22 4 C20 H9 H10 H11 CONECT C23 4 C20 H12 H13 H14 CONECT C21 4 C20 H15 H16 H17 CONECT C11 3 C9 C14 C12 CONECT C14 3 C11 C15 C13 CONECT C15 3 C14 C16 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C13 H20 CONECT C13 3 C14 C18 N2 CONECT N2 3 C13 C12 H21 CONECT C12 3 C11 N2 C19 CONECT C19 3 C12 O4 O3 CONECT O4 2 C19 H22 CONECT O3 1 C19 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H8 1 N3 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 N2 CONECT H22 1 O4 CONECT H7 1 C9 END HET 07G 55 HETNAM 07G 3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)m HETNAM 2 07G ethyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carbo HETNAM 3 07G xylic acid FORMUL 07G C23 H22 Cl F2 N3 O4 RESIDUE 07H 54 CONECT C1 3 C4 C2 C3 CONECT C4 3 C1 C8 H1 CONECT C8 3 C4 C10 H2 CONECT C10 3 C8 C6 H3 CONECT C6 3 C10 C2 H4 CONECT C2 3 C1 C6 O5 CONECT O5 2 C2 C9 CONECT C9 4 O5 C7 H5 H6 CONECT C7 3 C9 C3 C26 CONECT C3 3 C1 C7 H7 CONECT C26 4 C7 N23 H8 H9 CONECT N23 3 C26 C22 C24 CONECT C22 4 N23 C21 H11 H12 CONECT C21 4 C22 N19 H13 H14 CONECT N19 3 C21 C25 C18 CONECT C25 4 N19 C24 H15 H16 CONECT C24 4 N23 C25 H17 H18 CONECT C18 3 N19 O20 C14 CONECT O20 1 C18 CONECT C14 3 C18 C13 C16 CONECT C13 3 C14 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C15 H21 CONECT C15 3 C11 C16 C17 CONECT C16 3 C14 C15 H22 CONECT C17 3 C15 N27 C30 CONECT N27 3 C17 N28 H23 CONECT N28 2 N27 C29 CONECT C29 3 N28 C30 H24 CONECT C30 3 C17 C29 H25 CONECT H1 1 C4 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C3 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C13 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C16 CONECT H23 1 N27 CONECT H24 1 C29 CONECT H25 1 C30 END HET 07H 54 HETNAM 07H [4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazo HETNAM 2 07H l-5-yl)phenyl]methanone FORMUL 07H C24 H24 N4 O2 RESIDUE 07I 70 CONECT C1 4 C2 C5 C H1 CONECT O1 1 C16 CONECT C2 4 C1 C3 H2 H3 CONECT O2 2 C12 C16 CONECT C3 4 C2 N C4 H4 CONECT C5 4 C1 C6 O H5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H10 H11 CONECT C10 3 C8 C11 H12 CONECT N 3 C3 C19 H13 CONECT C 4 C1 H14 H15 H16 CONECT O 2 C5 C4 CONECT C11 3 C10 C12 H17 CONECT C12 4 O2 C11 C13 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H21 CONECT C16 3 O1 O2 C15 CONECT C17 4 C14 H22 H23 H24 CONECT C18 4 C4 H25 H26 H27 CONECT C19 3 N C20 O3 CONECT C20 3 C19 C21 H28 CONECT C21 3 C20 C22 H29 CONECT C22 4 C21 C23 O4 H30 CONECT C23 4 C22 H31 H32 H33 CONECT C24 3 C25 O4 O5 CONECT C25 4 C24 H34 H35 H36 CONECT C4 4 C3 O C18 H37 CONECT O3 1 C19 CONECT O4 2 C22 C24 CONECT O5 1 C24 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 N CONECT H14 1 C CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C22 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C25 CONECT H35 1 C25 CONECT H36 1 C25 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H37 1 C4 END HET 07I 70 HETSYN 07I [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-met HETSYN 2 07I hyl-5-[(2S)-4-methyl-6-oxidanylidene-2,3-dihydropyran-2 HETSYN 3 07I -yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxidanylidene-p HETSYN 4 07I ent-3-en-2-yl] ethanoate; [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5 HETSYN 5 07I -dimethyl-6-[(2E,4E)-3-methyl-5-[(2S)-4-methyl-6-oxo-2, HETSYN 6 07I 3-dihydropyran-2-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5 HETSYN 7 07I -oxopent-3-en-2-yl] acetate; 90123658 HETNAM 07I Spliceostatin E (form I) FORMUL 07I C26 H37 N1 O6 RESIDUE 07J 69 CONECT O1 1 C2 CONECT C2 3 O1 N3 N16 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 C14 CONECT C5 3 C4 CL1 C7 CONECT CL1 1 C5 CONECT C7 3 C5 O8 C10 CONECT O8 2 C7 C9 CONECT C9 4 O8 H2 H3 H4 CONECT C10 3 C7 C11 H5 CONECT C11 3 C10 O12 C14 CONECT O12 2 C11 C13 CONECT C13 4 O12 H6 H7 H8 CONECT C14 3 C4 C11 CL2 CONECT CL2 1 C14 CONECT N16 3 C2 C17 C18 CONECT C17 4 N16 H9 H10 H11 CONECT C18 3 N16 C19 N23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 N21 N24 CONECT N21 2 C20 C22 CONECT C22 3 N21 N23 H13 CONECT N23 2 C18 C22 CONECT N24 3 C20 C25 H14 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 N31 CONECT C29 3 C28 C30 H17 CONECT C30 3 C25 C29 H18 CONECT N31 3 C28 C32 C38 CONECT C32 4 N31 C33 H19 H20 CONECT C33 4 C32 N34 H21 H22 CONECT N34 3 C33 C35 C37 CONECT C35 4 N34 C36 H24 H25 CONECT C36 4 C35 H26 H27 H28 CONECT C37 4 N34 C38 H29 H30 CONECT C38 4 N31 C37 H31 H32 CONECT H1 1 N3 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C19 CONECT H13 1 C22 CONECT H14 1 N24 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C32 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H24 1 C35 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 C36 CONECT H28 1 C36 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C38 CONECT H32 1 C38 END HET 07J 69 HETSYN 07J BGJ398 HETNAM 07J 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylp HETNAM 2 07J iperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea FORMUL 07J C26 H31 Cl2 N7 O3 RESIDUE 07K 22 CONECT C10 3 C09 C11 H1 CONECT C01 3 C02 C06 C11 CONECT C02 3 C01 N03 C08 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 N07 CONECT N07 3 C06 H4 H5 CONECT C08 3 C02 C09 C12 CONECT C09 3 C10 C08 H6 CONECT C11 3 C10 C01 H7 CONECT C12 4 C08 H8 H9 H10 CONECT H1 1 C10 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 N07 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 END HET 07K 22 HETNAM 07K 8-methylquinolin-4-amine FORMUL 07K C10 H10 N2 RESIDUE 07L 18 CONECT O11 1 C9 CONECT C9 3 O11 C8 O10 CONECT C8 3 C9 C7 H1 CONECT C7 3 C8 C2 H2 CONECT C2 3 C7 C3 C1 CONECT O10 2 C9 C3 CONECT C3 3 C2 O10 C4 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 O12 C6 CONECT O12 2 C5 H4 CONECT C6 3 C5 C1 H5 CONECT C1 3 C2 C6 H6 CONECT H1 1 C8 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 O12 CONECT H5 1 C6 CONECT H6 1 C1 END HET 07L 18 HETSYN 07L 7-hydroxycoumarin HETNAM 07L 7-hydroxy-2H-chromen-2-one FORMUL 07L C9 H6 O3 RESIDUE 07M 35 CONECT C1 3 C2 C17 C21 CONECT C2 4 C1 S16 H1 H2 CONECT C3 4 O4 C6 H3 H4 CONECT O4 2 C3 C5 CONECT C5 4 O4 C8 H5 H6 CONECT C6 4 C3 C7 H7 H8 CONECT C7 3 C6 C8 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 N10 S16 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 O15 CONECT C12 3 C7 C11 C13 CONECT C13 2 C12 N14 CONECT N14 1 C13 CONECT O15 2 C11 H9 CONECT S16 2 C2 C9 CONECT C17 3 C1 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H10 CONECT C20 3 C19 C21 H11 CONECT C21 3 C1 C20 H12 CONECT C22 2 C17 N23 CONECT N23 1 C22 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H9 1 O15 END HET 07M 35 HETNAM 07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4 HETNAM 2 07M -dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile FORMUL 07M C16 H12 N4 O2 S1 RESIDUE 07N 41 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C4 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C3 CONECT C3 3 C2 CL2 C4 CONECT C4 3 CL1 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C13 C17 H11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 4 C13 N15 H14 H14A CONECT N15 3 C14 C16 C20 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C11 C16 F19 H17 CONECT F19 1 C17 CONECT C20 3 N15 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 S24 C25 CONECT S24 2 C20 C23 CONECT C25 3 C23 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 HO27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT HO27 1 O27 CONECT HN6 1 N6 END HET 07N 41 HETNAM 07N 2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)ca HETNAM 2 07N rbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-ca HETNAM 3 07N rboxylic acid FORMUL 07N C15 H15 Cl2 F1 N4 O3 S1 RESIDUE 07O 32 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB CD CONECT CD 3 SG OD C1 CONECT OD 1 CD CONECT C1 4 CD C1A C2 H7 CONECT C1A 4 C1 H8 H9 H10 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C7 H14 CONECT C7 3 C2 C6 H15 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1A CONECT H9 1 C1A CONECT H10 1 C1A CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C7 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 07O 32 HETNAM 07O S-[(2S)-2-phenylpropanoyl]-L-cysteine FORMUL 07O C12 H15 N O3 S RESIDUE 07P 171 CONECT CCL 4 CCK H1 H2 H3 CONECT CCK 4 CCL CCJ H4 H5 CONECT CCJ 4 CCK CCI H6 H7 CONECT CCI 4 CCJ CCH H8 H9 CONECT CCH 4 CCI CCG H10 H11 CONECT CCG 4 CCH CCF H12 H13 CONECT CCF 4 CCG CCE H14 H15 CONECT CCE 4 CCF CCD H16 H17 CONECT CCD 4 CCE CCC H18 H19 CONECT CCC 4 CCD CCB H20 H21 CONECT CCB 4 CCC CCA CBZ H22 CONECT CCA 4 CCB CBZ H23 H24 CONECT CBZ 4 CCB CCA CBY H25 CONECT CBY 4 CBZ CAH H26 H27 CONECT CAH 4 CBY CAI H28 H29 CONECT CAI 4 CAH CAJ H30 H31 CONECT CAJ 4 CAI CAF H32 H33 CONECT CAF 4 CAJ CAE H34 H35 CONECT CAE 4 CAF CAD H36 H37 CONECT CAD 4 CAE CAC H38 H39 CONECT CAC 4 CAD OAG CAB H40 CONECT OAG 2 CAC H41 CONECT CAB 4 CAC CAA NAW H42 CONECT CAA 4 CAB O1 H43 H44 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H45 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H46 CONECT C6 4 C5 O6 H47 H48 CONECT O6 2 C6 H49 CONECT C4 4 C5 O4 C3 H50 CONECT O4 2 C4 H51 CONECT C3 4 C4 O3 C2 H52 CONECT O3 2 C3 H53 CONECT C2 4 C1 C3 O2 H54 CONECT O2 2 C2 H55 CONECT NAW 3 CAB CAX H56 CONECT CAX 3 NAW OAY CAZ CONECT OAY 1 CAX CONECT CAZ 4 CAX CBA H57 H58 CONECT CBA 4 CAZ CBB H59 H60 CONECT CBB 4 CBA CBC H61 H62 CONECT CBC 4 CBB CBD H63 H64 CONECT CBD 4 CBC CBE H65 H66 CONECT CBE 4 CBD CBF H67 H68 CONECT CBF 4 CBE CBG H69 H70 CONECT CBG 4 CBF CBH H71 H72 CONECT CBH 4 CBG CBI H73 H74 CONECT CBI 4 CBH CBJ H75 H76 CONECT CBJ 4 CBI CBK H77 H78 CONECT CBK 4 CBJ CBL H79 H80 CONECT CBL 4 CBK CBM H81 H82 CONECT CBM 4 CBL CBN H83 H84 CONECT CBN 4 CBM CBO H85 H86 CONECT CBO 4 CBN CBP H87 H88 CONECT CBP 4 CBO CBQ H89 H90 CONECT CBQ 4 CBP CBR H91 H92 CONECT CBR 4 CBQ CBS H93 H94 CONECT CBS 4 CBR CBT H95 H96 CONECT CBT 4 CBS CBU H97 H98 CONECT CBU 4 CBT CBV H99 H100 CONECT CBV 4 CBU CBW H101 H102 CONECT CBW 4 CBV CBX H103 H104 CONECT CBX 4 CBW H105 H106 H107 CONECT H1 1 CCL CONECT H2 1 CCL CONECT H3 1 CCL CONECT H4 1 CCK CONECT H5 1 CCK CONECT H6 1 CCJ CONECT H7 1 CCJ CONECT H8 1 CCI CONECT H9 1 CCI CONECT H10 1 CCH CONECT H11 1 CCH CONECT H12 1 CCG CONECT H13 1 CCG CONECT H14 1 CCF CONECT H15 1 CCF CONECT H16 1 CCE CONECT H17 1 CCE CONECT H18 1 CCD CONECT H19 1 CCD CONECT H20 1 CCC CONECT H21 1 CCC CONECT H22 1 CCB CONECT H23 1 CCA CONECT H24 1 CCA CONECT H25 1 CBZ CONECT H26 1 CBY CONECT H27 1 CBY CONECT H28 1 CAH CONECT H29 1 CAH CONECT H30 1 CAI CONECT H31 1 CAI CONECT H32 1 CAJ CONECT H33 1 CAJ CONECT H34 1 CAF CONECT H35 1 CAF CONECT H36 1 CAE CONECT H37 1 CAE CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAC CONECT H41 1 OAG CONECT H42 1 CAB CONECT H43 1 CAA CONECT H44 1 CAA CONECT H45 1 C1 CONECT H46 1 C5 CONECT H47 1 C6 CONECT H48 1 C6 CONECT H49 1 O6 CONECT H50 1 C4 CONECT H51 1 O4 CONECT H52 1 C3 CONECT H53 1 O3 CONECT H54 1 C2 CONECT H55 1 O2 CONECT H56 1 NAW CONECT H57 1 CAZ CONECT H58 1 CAZ CONECT H59 1 CBA CONECT H60 1 CBA CONECT H61 1 CBB CONECT H62 1 CBB CONECT H63 1 CBC CONECT H64 1 CBC CONECT H65 1 CBD CONECT H66 1 CBD CONECT H67 1 CBE CONECT H68 1 CBE CONECT H69 1 CBF CONECT H70 1 CBF CONECT H71 1 CBG CONECT H72 1 CBG CONECT H73 1 CBH CONECT H74 1 CBH CONECT H75 1 CBI CONECT H76 1 CBI CONECT H77 1 CBJ CONECT H78 1 CBJ CONECT H79 1 CBK CONECT H80 1 CBK CONECT H81 1 CBL CONECT H82 1 CBL CONECT H83 1 CBM CONECT H84 1 CBM CONECT H85 1 CBN CONECT H86 1 CBN CONECT H87 1 CBO CONECT H88 1 CBO CONECT H89 1 CBP CONECT H90 1 CBP CONECT H91 1 CBQ CONECT H92 1 CBQ CONECT H93 1 CBR CONECT H94 1 CBR CONECT H95 1 CBS CONECT H96 1 CBS CONECT H97 1 CBT CONECT H98 1 CBT CONECT H99 1 CBU CONECT H100 1 CBU CONECT H101 1 CBV CONECT H102 1 CBV CONECT H103 1 CBW CONECT H104 1 CBW CONECT H105 1 CBX CONECT H106 1 CBX CONECT H107 1 CBX END HET 07P 171 HETSYN 07P SMC124 HETNAM 07P N-[(2S,3R)-10-[(1R,2R)-2-decylcyclopropyl]-1-(alpha-D-g HETNAM 2 07P alactopyranosyloxy)-3-hydroxydecan-2-yl]hexacosanamide FORMUL 07P C55 H107 N1 O8 RESIDUE 07Q 43 CONECT O01 1 C02 CONECT C02 3 O01 N03 N14 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 C06 H2 CONECT C05 4 C04 H3 H4 H5 CONECT C06 3 C04 C07 C13 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 H7 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H9 H10 H11 CONECT C13 3 C06 C10 H12 CONECT N14 3 C02 C15 H13 CONECT C15 3 N14 N16 S25 CONECT N16 2 C15 C17 CONECT C17 3 N16 C18 C24 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 N21 H15 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H16 CONECT C23 3 C18 C22 H17 CONECT C24 3 C17 S25 H18 CONECT S25 2 C15 C24 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 N14 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 END HET 07Q 43 HETNAM 07Q 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3 HETNAM 2 07Q -thiazol-2-yl)urea FORMUL 07Q C18 H18 N4 O2 S1 RESIDUE 07R 37 CONECT O01 1 C02 CONECT C02 3 O01 N03 N12 CONECT N03 3 C02 C04 H1 CONECT C04 4 N03 C05 H2 H3 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 O08 C09 CONECT O08 2 C07 H5 CONECT C09 3 C07 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C05 C10 H8 CONECT N12 3 C02 C13 H9 CONECT C13 3 N12 N14 S23 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C22 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 N19 H11 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT C22 3 C15 S23 H14 CONECT S23 2 C13 C22 CONECT H1 1 N03 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C06 CONECT H5 1 O08 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N12 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 END HET 07R 37 HETNAM 07R 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiaz HETNAM 2 07R ol-2-yl)urea FORMUL 07R C16 H14 N4 O2 S1 RESIDUE 07S 60 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N6 H4 CONECT N6 2 C1 C5 CONECT C11 3 C4 S12 C15 CONECT S12 2 C11 C13 CONECT C13 3 S12 N14 N16 CONECT N14 2 C13 C15 CONECT C15 3 C11 N14 H5 CONECT N16 3 C13 C17 H6 CONECT C17 3 N16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H7 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 N26 CONECT C22 3 C17 C21 H9 CONECT N26 3 C21 C27 C31 CONECT C27 4 N26 C28 H10 H11 CONECT C28 4 C27 N29 H12 H13 CONECT N29 3 C28 C30 C40 CONECT C30 4 N29 C31 H15 H16 CONECT C31 4 N26 C30 H17 H18 CONECT C40 4 N29 C41 H19 H20 CONECT C41 3 C40 N44 O58 CONECT N44 3 C41 C45 C49 CONECT C45 4 N44 C46 H21 H22 CONECT C46 4 C45 O47 H23 H24 CONECT O47 2 C46 C48 CONECT C48 4 O47 C49 H25 H26 CONECT C49 4 N44 C48 H27 H28 CONECT O58 1 C41 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C15 CONECT H6 1 N16 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C46 CONECT H24 1 C46 CONECT H25 1 C48 CONECT H26 1 C48 CONECT H27 1 C49 CONECT H28 1 C49 END HET 07S 60 HETNAM 07S 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiaz HETNAM 2 07S ol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone FORMUL 07S C23 H27 N7 O2 S1 RESIDUE 07T 41 CONECT OAD 1 CAR CONECT CAR 3 OAD CAV NAX CONECT CAV 3 CAR NAW CAS CONECT NAW 3 CAV CAA CAT CONECT CAA 4 NAW H1 H2 H3 CONECT CAT 3 NAW CAK CAU CONECT CAK 3 CAT CAQ H4 CONECT CAQ 3 CAK SAY SAN CONECT SAY 3 CAQ CAB OAE CONECT CAB 4 SAY H5 H6 H7 CONECT OAE 1 SAY CONECT SAN 2 CAQ CAU CONECT CAU 3 CAT SAN CAS CONECT CAS 3 CAV CAU CAJ CONECT CAJ 3 CAS NAM H9 CONECT NAM 2 CAJ NAX CONECT NAX 3 CAR NAM CAL CONECT CAL 4 NAX CAP H10 H11 CONECT CAP 3 CAL CAI CAH CONECT CAI 3 CAP CAO H12 CONECT CAH 3 CAP CAF H13 CONECT CAF 3 CAH CAG H14 CONECT CAG 3 CAF CAO H15 CONECT CAO 3 CAI CAG NAC CONECT NAC 3 CAO H16 H17 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAI CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 NAC CONECT H17 1 NAC END HET 07T 41 HETNAM 07T 6-(3-aminobenzyl)-4-methyl-2-methylsulfinyl-4,6-dihydro HETNAM 2 07T -5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one FORMUL 07T C17 H16 N4 O2 S2 RESIDUE 07U 41 CONECT N1 3 C3 C18 H1 CONECT C6 4 C10 C3 N7 C14 CONECT C10 4 C6 H2 H3 H4 CONECT C20 3 C21 N19 C32 CONECT C21 3 C20 C23 H5 CONECT C24 3 C23 N26 H6 CONECT C3 4 N1 C6 H7 H8 CONECT N7 3 C6 H9 H10 CONECT C14 4 C6 H12 H13 H14 CONECT C18 3 N1 N19 C31 CONECT N19 2 C20 C18 CONECT C23 3 C21 C24 C31 CONECT N26 2 C24 C27 CONECT C27 3 N26 C29 H15 CONECT C29 3 C27 C31 H16 CONECT C31 3 C18 C23 C29 CONECT C32 3 C20 C33 C40 CONECT C33 3 C32 C35 H17 CONECT C35 3 C33 N37 H18 CONECT N37 2 C35 C38 CONECT C38 3 N37 C40 H19 CONECT C40 3 C32 C38 H20 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N7 CONECT H10 1 N7 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C27 CONECT H16 1 C29 CONECT H17 1 C33 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C40 END HET 07U 41 HETNAM 07U 2-methyl-N~1~-[3-(pyridin-4-yl)-2,6-naphthyridin-1-yl]p HETNAM 2 07U ropane-1,2-diamine FORMUL 07U C17 H19 N5 RESIDUE 07V 25 CONECT CAG 4 CAJ CAK H1 H2 CONECT CAJ 3 CAG OAD CAI CONECT OAD 1 CAJ CONECT CAI 3 CAJ CAC CAE CONECT CAC 4 CAI H3 H4 H5 CONECT CAE 3 CAI CAF H6 CONECT CAF 4 CAE CAK H7 H8 CONECT CAK 4 CAG CAF CAH H9 CONECT CAH 3 CAK CAB CAA CONECT CAB 4 CAH H10 H11 H12 CONECT CAA 3 CAH H13 H14 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAK CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAA CONECT H14 1 CAA END HET 07V 25 HETSYN 07V R-carvone HETNAM 07V (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one FORMUL 07V C10 H14 O1 RESIDUE 07Y 32 CONECT C1 4 C2 O4 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 H3 CONECT C3 4 C2 C4 O3 H4 CONECT C4 4 C3 O4 C5 H5 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H6 H7 CONECT O5 2 C5 H8 CONECT C18 3 C19 C17 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 N11 C21 CONECT N11 3 C20 O18 O17 CONECT O18 1 N11 CONECT O17 1 N11 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C17 H12 CONECT C17 3 C18 C22 O1 CONECT O1 2 C1 C17 CONECT O3 2 C3 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 O3 END HET 07Y 32 HETNAM 07Y (2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxola HETNAM 2 07Y ne-3,4-diol FORMUL 07Y C11 H13 N1 O7 RESIDUE 07Z 36 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 HO24 CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HO24 1 O24 END HET 07Z 36 HETNAM 07Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 07Z mino}benzoic acid FORMUL 07Z C16 H12 N4 O3 S1 RESIDUE 082 56 CONECT C11 3 C10 C12 H1 CONECT C10 3 C11 C13 H2 CONECT C21 3 C20 C22 H3 CONECT C2 3 C3 C1 H4 CONECT C20 3 C21 C19 H5 CONECT C22 3 C21 C17 H6 CONECT C12 3 C11 C8 H7 CONECT C13 3 C10 C7 H8 CONECT C3 3 C2 C4 H9 CONECT C18 3 C19 C17 H10 CONECT C5 3 C6 C4 H11 CONECT C1 3 C2 C6 C14 CONECT C19 3 C20 C18 C23 CONECT C17 3 C22 C18 C16 CONECT C8 3 C12 C7 N1 CONECT C7 3 C13 C8 N2 CONECT C6 3 C5 C1 O2 CONECT C4 3 C3 C5 O3 CONECT C14 3 C1 N3 N1 CONECT C24 3 C23 N4 O6 CONECT C25 3 N4 O5 O4 CONECT C9 3 N1 N2 O1 CONECT C23 4 C19 C24 C26 O4 CONECT C26 4 C23 H12 H13 H14 CONECT C15 4 O3 H15 H16 H17 CONECT C16 4 C17 N2 H18 H19 CONECT N3 2 C14 O2 CONECT N4 3 C24 C25 H20 CONECT N1 3 C8 C14 C9 CONECT N2 3 C7 C9 C16 CONECT O6 1 C24 CONECT O5 1 C25 CONECT O1 1 C9 CONECT O2 2 C6 N3 CONECT O4 2 C25 C23 CONECT O3 2 C4 C15 CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C3 CONECT H10 1 C18 CONECT H11 1 C5 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 N4 END HET 082 56 HETNAM 082 (5R)-5-(3-{[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-2,3 HETNAM 2 082 -dihydro-1H-benzimidazol-1-yl]methyl}phenyl)-5-methyl-1 HETNAM 3 082 ,3-oxazolidine-2,4-dione FORMUL 082 C26 H20 N4 O6 RESIDUE 083 45 CONECT N2 3 C7 H21N H22N CONECT C7 3 N2 C6 N3 CONECT C6 3 C7 N1 N6 CONECT N1 2 C6 C4 CONECT C4 3 N1 C5 C3 CONECT C5 4 C4 H51C H52C H53C CONECT C3 3 C4 C2 H3 CONECT N6 2 C6 C2 CONECT C2 3 C3 N6 C1 CONECT C1 4 C2 H11C H12C H13C CONECT N3 2 C7 C8 CONECT C8 3 N3 C21 N4 CONECT C21 3 C8 C20 C16 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C21 C17 C15 CONECT C15 3 C16 C9 H15 CONECT C9 3 C15 N4 C10 CONECT N4 2 C8 C9 CONECT C10 3 C9 N5 C11 CONECT N5 2 C10 C14 CONECT C14 3 N5 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H3 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 083 45 HETNAM 083 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimid HETNAM 2 083 ine-2-carboximidamide FORMUL 083 C21 H18 N6 RESIDUE 084 66 CONECT C50 4 C49 H501 H502 H503 CONECT C49 4 C50 N48 C54 H49 CONECT N48 3 C49 C40 H48 CONECT C40 3 N48 N39 N41 CONECT N39 2 C40 C38 CONECT C38 3 N39 C37 H38 CONECT C37 3 C38 C12 H37 CONECT C12 3 C37 N41 C1 CONECT N41 2 C40 C12 CONECT C1 3 C12 C5 N2 CONECT C5 3 C1 N4 C11 CONECT N4 2 C5 C3 CONECT C3 3 N4 C10 N2 CONECT C10 4 C3 C13 C17 H10 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C10 C16 H171 H172 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 H61 H62 H63 CONECT C11 3 C5 C28 C32 CONECT C28 3 C11 C29 H28 CONECT C29 3 C28 C30 C44 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C11 C31 H32 CONECT C44 4 C29 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C54 3 C49 C60 C56 CONECT C60 3 C54 C59 H60 CONECT C59 3 C60 C58 H59 CONECT C58 3 C59 C57 H58 CONECT C57 3 C58 C56 H57 CONECT C56 3 C54 C57 H56 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H49 1 C49 CONECT H48 1 N48 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H10 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 END HET 084 66 HETNAM 084 4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL- HETNAM 2 084 4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDIN HETNAM 3 084 E FORMUL 084 C28 H29 F3 N6 RESIDUE 085 45 CONECT CAM 3 CAZ CAW H1 CONECT CAZ 3 CAM OAS CAY CONECT OAS 2 CAZ CAN CONECT CAN 4 OAS OAR H2 H17 CONECT OAR 2 CAN CAY CONECT CAY 3 CAZ OAR CAL CONECT CAL 3 CAY CAK H3 CONECT CAK 3 CAL CAW H4 CONECT CAW 3 CAM CAK CBB CONECT CBB 3 CAW NAP CBC CONECT NAP 3 CBB CBA H5 CONECT CBA 3 NAP CAV NAQ CONECT CAV 3 CBA CAJ CAI CONECT CAJ 3 CAV CAH H6 CONECT CAH 3 CAJ CAU H7 CONECT CAI 3 CAV CAG H8 CONECT CAG 3 CAI CAU H9 CONECT CAU 3 CAH CAG CAT CONECT CAT 3 CAU OAB NAA CONECT OAB 1 CAT CONECT NAA 3 CAT H10 H11 CONECT NAQ 2 CBA CBC CONECT CBC 3 CBB NAQ CAX CONECT CAX 3 CBC CAF NAO CONECT CAF 3 CAX CAD H13 CONECT CAD 3 CAF CAC H14 CONECT CAC 3 CAD CAE H15 CONECT CAE 3 CAC NAO H16 CONECT NAO 2 CAX CAE CONECT H1 1 CAM CONECT H2 1 CAN CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 NAP CONECT H6 1 CAJ CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 NAA CONECT H11 1 NAA CONECT H13 1 CAF CONECT H14 1 CAD CONECT H15 1 CAC CONECT H16 1 CAE CONECT H17 1 CAN END HET 085 45 HETSYN 085 SB431542 HETNAM 085 4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazo HETNAM 2 085 l-2-yl]benzamide FORMUL 085 C22 H16 N4 O3 RESIDUE 087 45 CONECT C1 4 C2 H1 H1A H1B CONECT CL1 1 C21 CONECT C2 3 C1 C3 N6 CONECT CL2 1 C4 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 CL2 C3 C5 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 HN6 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 4 N10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C11 C15 H16 H16A CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 CL1 C20 N22 CONECT N22 2 C17 C21 CONECT C24 3 C19 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 HN26 HN2A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT HN26 1 N26 CONECT HN2A 1 N26 CONECT HN6 1 N6 END HET 087 45 HETNAM 087 2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)c HETNAM 2 087 arbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide FORMUL 087 C17 H18 Cl3 N5 O2 RESIDUE 088 61 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C2 O5 C8 CONECT O5 2 C4 N6 CONECT N6 2 O5 C7 CONECT C7 3 N6 C8 C30 CONECT C8 3 C4 C7 C9 CONECT C9 4 C8 O10 H9 H9A CONECT O10 2 C9 C11 CONECT C11 3 O10 C12 C29 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 C28 CONECT N15 3 C14 C16 C26 CONECT C16 4 N15 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 3 C21 O24 O25 CONECT O24 2 C23 HO24 CONECT O25 1 C23 CONECT C26 3 N15 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C14 C27 C29 CONECT C29 3 C11 C28 H29 CONECT C30 3 C7 C31 C36 CONECT C31 3 C30 CL32 C33 CONECT CL32 1 C31 CONECT C33 3 C31 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C30 C35 CL37 CONECT CL37 1 C36 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT HO24 1 O24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 088 61 HETNAM 088 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazo HETNAM 2 088 l-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid FORMUL 088 C29 H24 Cl2 N2 O4 RESIDUE 08A 66 CONECT N 2 CA N2 CONECT CA 3 N CB C2 CONECT O 1 C21 CONECT CB 3 CA CG C7 CONECT CG 3 CB CD1 CD2 CONECT CD1 4 CG CE1 C11 H1 CONECT CD2 3 CG C3 H2 CONECT CE1 4 CD1 CZ H3 H4 CONECT CZ 3 CE1 OH O2 CONECT OH 1 CZ CONECT C11 3 CD1 C12 C16 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H6 CONECT C17 4 C15 H7 H8 H9 CONECT C18 4 C14 C19 H10 H11 CONECT C19 4 C18 N4 H12 H13 CONECT C2 3 CA C3 N1 CONECT C20 4 C13 N4 H14 H15 CONECT C21 3 O C22 N4 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C22 C26 H20 CONECT C28 4 C29 N1 H21 H22 CONECT C29 4 C28 H23 H24 H25 CONECT C3 3 CD2 C2 H26 CONECT C7 4 CB H27 H28 H29 CONECT N1 3 C2 C28 N2 CONECT N2 2 N N1 CONECT N4 3 C19 C20 C21 CONECT O2 2 CZ H30 CONECT H1 1 CD1 CONECT H2 1 CD2 CONECT H3 1 CE1 CONECT H4 1 CE1 CONECT H5 1 C12 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C3 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C7 CONECT H30 1 O2 END HET 08A 66 HETNAM 08A (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydro HETNAM 2 08A isoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5 HETNAM 3 08A -yl)propanoic acid FORMUL 08A C29 H30 N4 O3 RESIDUE 08B 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N6 CONECT C3 3 C2 C4 BR CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C8 CONECT N6 3 C2 C5 H5 CONECT C8 3 C5 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H6 CONECT C11 4 N10 C12 C16 H7 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 N14 H10 H11 CONECT N14 3 C13 C15 C17 CONECT C15 4 N14 C16 H12 H13 CONECT C16 4 C11 C15 H14 H15 CONECT C17 3 N14 C18 N22 CONECT C18 3 C17 C19 N23 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C20 N22 H18 CONECT N22 2 C17 C21 CONECT N23 3 C18 O24 O25 CONECT O24 1 N23 CONECT O25 1 N23 CONECT BR 1 C3 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 N6 CONECT H6 1 N10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 END HET 08B 43 HETNAM 08B 4-bromo-5-methyl-N-[1-(3-nitropyridin-2-yl)piperidin-4- HETNAM 2 08B yl]-1H-pyrrole-2-carboxamide FORMUL 08B C16 H18 Br1 N5 O3 RESIDUE 08C 31 CONECT O1 1 C13 CONECT C13 3 O1 N1 C8 CONECT N1 3 C13 C6 H1 CONECT C6 3 N1 C3 N CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C H5 CONECT C 3 C5 O C1 CONECT O 2 C CAA CONECT C1 3 C C2 HA CONECT C2 3 C3 C1 H2 CONECT N 2 C6 C7 CONECT C7 3 N C8 C12 CONECT C8 3 C13 C7 C9 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT CAA 4 O HAA1 HAA2 HAA3 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HA 1 C1 CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H12 1 C12 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H10 1 C10 END HET 08C 31 HETNAM 08C 2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one FORMUL 08C C15 H12 N2 O2 RESIDUE 08D 28 CONECT O12 1 S10 CONECT S10 4 O12 O11 C4 N13 CONECT O11 1 S10 CONECT C4 3 S10 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 H4 CONECT C1 3 C2 C6 N7 CONECT N7 3 C1 H5 H6 CONECT N13 3 S10 C15 H7 CONECT C15 3 N13 N19 C16 CONECT N19 2 C15 O18 CONECT O18 2 N19 C17 CONECT C17 3 O18 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C20 4 C17 H9 H10 H11 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N7 CONECT H6 1 N7 CONECT H7 1 N13 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C20 END HET 08D 28 HETSYN 08D 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide; HETSYN 2 08D SMX; SMZ HETNAM 08D Sulfamethoxazole FORMUL 08D C10 H11 N3 O3 S RESIDUE 08E 43 CONECT C10 3 C9 C5 H1 CONECT C9 3 C10 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C2 3 C4 C3 H4 CONECT C25 3 C20 C24 H5 CONECT C22 3 C21 N23 H6 CONECT C4 3 C2 C8 C5 CONECT C8 3 C4 C7 C1 CONECT C20 3 C21 C25 C12 CONECT C5 3 C10 C4 N6 CONECT C3 3 C9 C2 CL2 CONECT C7 3 C8 C11 N6 CONECT C24 3 C25 N23 N27 CONECT C18 3 C17 C19 H7 CONECT C17 3 C18 C1 H8 CONECT C19 3 C18 N16 H9 CONECT C1 3 C8 C17 C15 CONECT C15 3 C1 N16 O28 CONECT C11 3 C7 O13 O14 CONECT C12 4 C20 N6 H11 H12 CONECT N23 2 C22 C24 CONECT N6 3 C5 C7 C12 CONECT N16 3 C19 C15 H10 CONECT N27 3 C24 H13 H14 CONECT O28 1 C15 CONECT O13 1 C11 CONECT O14 2 C11 H15 CONECT CL2 1 C3 CONECT H1 1 C10 CONECT H2 1 C9 CONECT H3 1 C21 CONECT H4 1 C2 CONECT H5 1 C25 CONECT H6 1 C22 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N27 CONECT H14 1 N27 CONECT H15 1 O14 CONECT H10 1 N16 END HET 08E 43 HETNAM 08E 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-d HETNAM 2 08E ihydropyridin-3-yl)-1H-indole-2-carboxylic acid FORMUL 08E C20 H15 Cl1 N4 O3 RESIDUE 08F 65 CONECT S1 4 O1 O2 N6 C27 CONECT O1 1 S1 CONECT O2 1 S1 CONECT S2 4 O3 O4 N3 C16 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C1 3 C7 C12 C15 CONECT C2 3 C3 C4 H2 CONECT C3 3 C2 C8 CL1 CONECT C4 3 C2 C5 C7 CONECT C5 3 C4 N1 C9 CONECT N1 3 C5 C6 C11 CONECT C6 3 N1 C7 C10 CONECT C7 3 C1 C4 C6 CONECT C8 3 C3 C9 H3 CONECT C9 3 C5 C8 H4 CONECT C10 3 C6 O5 N3 CONECT C11 4 N1 C17 H5 H6 CONECT O5 1 C10 CONECT C12 3 C1 N2 O6 CONECT N2 3 C12 C13 H1 CONECT C13 3 N2 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C1 C14 H9 CONECT O6 1 C12 CONECT N3 3 S2 C10 H10 CONECT C16 3 S2 C22 C26 CONECT C17 3 C11 C18 C21 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 N4 H12 CONECT N4 2 C19 C20 CONECT C20 3 N4 C21 N5 CONECT C21 3 C17 C20 H13 CONECT N5 3 C20 H14 H15 CONECT CL1 1 C3 CONECT C22 3 C16 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 N6 CONECT C26 3 C16 C25 H19 CONECT N6 3 S1 C25 H20 CONECT C27 4 S1 H21 H22 H23 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N3 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 N5 CONECT H15 1 N5 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C26 CONECT H20 1 N6 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H1 1 N2 END HET 08F 65 HETNAM 08F 1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methyl HETNAM 2 08F sulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyr HETNAM 3 08F idin-3-yl)-1H-indole-2-carboxamide FORMUL 08F C27 H23 Cl1 N6 O6 S2 RESIDUE 08G 40 CONECT C12 3 C13 N11 H1 CONECT C13 3 C12 C14 C09 CONECT C14 3 C13 C15 N17 CONECT C15 4 C14 O16 H2 H3 CONECT C19 3 C20 C18 H4 CONECT C20 3 C19 C21 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C01 4 C02 H8 H9 H10 CONECT C02 4 C01 C18 N03 H11 CONECT C04 3 N03 N06 O05 CONECT C07 3 C08 N06 N17 CONECT C08 3 C07 C09 H12 CONECT C09 3 C13 C08 N10 CONECT C18 3 C19 C02 C23 CONECT C23 3 C22 C18 H13 CONECT N03 3 C02 C04 H14 CONECT N06 3 C04 C07 H15 CONECT N10 3 C09 N11 H16 CONECT N11 2 C12 N10 CONECT N17 2 C14 C07 CONECT O05 1 C04 CONECT O16 2 C15 H17 CONECT H1 1 C12 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C19 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C01 CONECT H9 1 C01 CONECT H10 1 C01 CONECT H11 1 C02 CONECT H12 1 C08 CONECT H13 1 C23 CONECT H14 1 N03 CONECT H15 1 N06 CONECT H16 1 N10 CONECT H17 1 O16 END HET 08G 40 HETNAM 08G 1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3- HETNAM 2 08G [(1S)-1-phenylethyl]urea FORMUL 08G C16 H17 N5 O2 RESIDUE 08H 35 CONECT CAS 3 CAJ CAU CAO CONECT CAJ 3 CAS CAP H1 CONECT CAP 3 CAJ CLAB CAH CONECT CLAB 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAU H3 CONECT CAU 3 CAS CAI NAV CONECT NAV 3 CAU CAR CAT CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H4 H5 H6 CONECT NAM 2 CAR NAN CONECT NAN 2 NAM CAT CONECT CAT 3 NAV NAN CAK CONECT CAK 4 CAT NAL H7 H8 CONECT NAL 2 CAK CAO CONECT CAO 3 CAS NAL CAQ CONECT CAQ 3 CAO CAF CAG CONECT CAF 3 CAQ CAD H12 CONECT CAD 3 CAF CAC H13 CONECT CAC 3 CAD CAE H14 CONECT CAE 3 CAC CAG H15 CONECT CAG 3 CAQ CAE H16 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAK CONECT H8 1 CAK CONECT H12 1 CAF CONECT H13 1 CAD CONECT H14 1 CAC CONECT H15 1 CAE CONECT H16 1 CAG END HET 08H 35 HETSYN 08H ALPRAZOLAM HETNAM 08H 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1, HETNAM 2 08H 4]benzodiazepine FORMUL 08H C17 H13 Cl1 N4 RESIDUE 08I 131 CONECT C4 4 C3 H1 H2 H3 CONECT C5 4 C3 C6 H4 H5 CONECT C7 3 C8 C6 H6 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 C11 H7 H8 CONECT C1 4 C2 O2A H9 H10 CONECT C3 3 C4 C5 C2 CONECT C11 4 C10 C12 H11 H12 CONECT C9 4 C8 H13 H14 H15 CONECT NB 2 C1B C4B CONECT ND 2 C1D C4D CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H17 H18 H19 CONECT C15 4 C13 C16 H20 H21 CONECT C16 4 C15 C17 H22 H23 CONECT C17 3 C16 C18 H24 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H25 H26 H27 CONECT C1A 3 C2A CHA NA CONECT C1B 3 NB C2B CHB CONECT C1C 3 C2C CHC NC CONECT C1D 3 ND C2D CHD CONECT C2 3 C1 C3 H28 CONECT C20 4 C18 H29 H30 H31 CONECT C2A 3 C1A C3A CAA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 C3A CHB NA CONECT C4B 3 NB C3B CHC CONECT C4C 3 C3C CHD NC CONECT C4D 3 ND C3D CHA CONECT C6 4 C5 C7 H32 H33 CONECT CAA 4 C2A CBA H34 H35 CONECT CAB 3 C3B CBB OBB CONECT CAC 4 C3C CBC H36 H37 CONECT CAD 3 C3D CBD OBD CONECT CBA 4 CAA CGA H38 H39 CONECT CBB 4 CAB H40 H41 H42 CONECT CBC 4 CAC H43 H44 H45 CONECT CBD 4 CAD CGD CHA H46 CONECT CED 4 O2D H47 H48 H49 CONECT CGA 3 CBA O1A O2A CONECT CGD 3 CBD O1D O2D CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C1B C4A H50 CONECT CHC 3 C1C C4B H51 CONECT CHD 3 C1D C4C H52 CONECT CMA 4 C3A H53 H54 H55 CONECT CMB 4 C2B H56 H57 H58 CONECT CMC 4 C2C H59 H60 H61 CONECT CMD 4 C2D H62 H63 H64 CONECT NA 3 C1A C4A H65 CONECT NC 3 C1C C4C H66 CONECT O1A 1 CGA CONECT O1D 1 CGD CONECT O2A 2 C1 CGA CONECT O2D 2 CED CGD CONECT OBB 1 CAB CONECT OBD 1 CAD CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C2 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C20 CONECT H32 1 C6 CONECT H33 1 C6 CONECT H34 1 CAA CONECT H35 1 CAA CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CBA CONECT H39 1 CBA CONECT H40 1 CBB CONECT H41 1 CBB CONECT H42 1 CBB CONECT H43 1 CBC CONECT H44 1 CBC CONECT H45 1 CBC CONECT H46 1 CBD CONECT H47 1 CED CONECT H48 1 CED CONECT H49 1 CED CONECT H50 1 CHB CONECT H51 1 CHC CONECT H52 1 CHD CONECT H53 1 CMA CONECT H54 1 CMA CONECT H55 1 CMA CONECT H56 1 CMB CONECT H57 1 CMB CONECT H58 1 CMB CONECT H59 1 CMC CONECT H60 1 CMC CONECT H61 1 CMC CONECT H62 1 CMD CONECT H63 1 CMD CONECT H64 1 CMD CONECT H65 1 NA CONECT H66 1 NC END HET 08I 131 HETNAM 08I Trans-Geranyl BACTERIOPHEOPHYTIN A FORMUL 08I C55 H66 N4 O6 RESIDUE 08J 36 CONECT CAU 3 CAK CAV CAO CONECT CAK 3 CAU CAP H1 CONECT CAP 3 CAK CLAC CAH CONECT CLAC 1 CAP CONECT CAH 3 CAP CAI H2 CONECT CAI 3 CAH CAV H3 CONECT CAV 3 CAU CAI NAW CONECT NAW 3 CAV CAR CAS CONECT CAR 3 NAW CAA NAN CONECT CAA 4 CAR H4 H5 H6 CONECT NAN 2 CAR CAJ CONECT CAJ 3 NAN CAS H7 CONECT CAS 3 NAW CAJ CAL CONECT CAL 4 CAS NAM H8 H9 CONECT NAM 2 CAL CAO CONECT CAO 3 CAU NAM CAT CONECT CAT 3 CAO CAG CAQ CONECT CAG 3 CAT CAE H10 CONECT CAE 3 CAG CAD H11 CONECT CAD 3 CAE CAF H12 CONECT CAF 3 CAD CAQ H13 CONECT CAQ 3 CAT CAF FAB CONECT FAB 1 CAQ CONECT H1 1 CAK CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAG CONECT H11 1 CAE CONECT H12 1 CAD CONECT H13 1 CAF END HET 08J 36 HETSYN 08J Midazolam HETNAM 08J 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][ HETNAM 2 08J 1,4]benzodiazepine FORMUL 08J C18 H13 Cl1 F1 N3 RESIDUE 08K 37 CONECT CLA 1 CAP CONECT CAP 3 CLA CAJ CAH CONECT CAJ 3 CAP CAS H1 CONECT CAS 3 CAJ CAO CAU CONECT CAO 3 CAS CAQ NAL CONECT CAQ 3 CAO CAG CAF CONECT CAG 3 CAQ CAE H2 CONECT CAE 3 CAG CAC H3 CONECT CAC 3 CAE CAD H4 CONECT CAD 3 CAC CAF H5 CONECT CAF 3 CAQ CAD H6 CONECT NAL 2 CAO NAK CONECT NAK 3 NAL C23 CAT CONECT C23 4 NAK H7 H8 H9 CONECT CAT 3 NAK NAV NAN CONECT NAV 3 CAT CAR CAU CONECT CAR 3 NAV CAA NAM CONECT CAA 4 CAR H10 H11 H12 CONECT NAM 2 CAR NAN CONECT NAN 2 CAT NAM CONECT CAU 3 CAS NAV CAI CONECT CAI 3 CAU CAH H13 CONECT CAH 3 CAP CAI H14 CONECT H1 1 CAJ CONECT H2 1 CAG CONECT H3 1 CAE CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAI CONECT H14 1 CAH END HET 08K 37 HETNAM 08K 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a HETNAM 2 08K ][1,3,4]benzotriazepine FORMUL 08K C17 H14 Cl1 N5 RESIDUE 08L 98 CONECT C6 3 O7 C8 N5 CONECT O7 1 C6 CONECT C8 3 C6 C9 H4 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H8 CONECT C13 4 N12 C14 C16 H9 CONECT C14 3 C13 O15 N28 CONECT O15 1 C14 CONECT C16 4 C13 C17 H10 H11 CONECT C17 4 C16 C52 C48 H12 CONECT C52 4 C17 C51 H47 H48 CONECT C51 4 C52 C50 H45 H46 CONECT C50 4 C51 C49 H43 H44 CONECT C49 4 C50 C48 H41 H42 CONECT C48 4 C17 C49 H39 H40 CONECT N28 3 C14 C27 H21 CONECT C27 4 N28 C25 C29 H20 CONECT C25 3 C27 O26 N24 CONECT O26 1 C25 CONECT C29 4 C27 C30 H22 H23 CONECT C30 3 C29 C47 C43 CONECT C47 3 C30 C46 H38 CONECT C43 3 C30 C44 H34 CONECT C46 3 C47 C45 H37 CONECT C44 3 C43 C45 H35 CONECT C45 3 C46 C44 H36 CONECT C21 3 O22 C23 N20 CONECT O22 1 C21 CONECT C23 4 C21 N24 C31 H18 CONECT N24 3 C25 C23 H19 CONECT C31 4 C23 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT N5 3 C6 C3 H3 CONECT C3 4 N5 C2 C18 H2 CONECT C2 3 C3 O4 O1 CONECT O4 1 C2 CONECT C18 4 C3 C19 H13 H14 CONECT C19 4 C18 N20 H15 H16 CONECT N20 3 C21 C19 H17 CONECT O1 2 C2 H1 CONECT H8 1 N12 CONECT H9 1 C13 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H47 1 C52 CONECT H48 1 C52 CONECT H45 1 C51 CONECT H46 1 C51 CONECT H43 1 C50 CONECT H44 1 C50 CONECT H41 1 C49 CONECT H42 1 C49 CONECT H39 1 C48 CONECT H40 1 C48 CONECT H21 1 N28 CONECT H20 1 C27 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H38 1 C47 CONECT H34 1 C43 CONECT H37 1 C46 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H18 1 C23 CONECT H19 1 N24 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H3 1 N5 CONECT H2 1 C3 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 N20 CONECT H1 1 O1 CONECT H4 1 C8 CONECT H6 1 C9 END HET 08L 98 HETNAM 08L (2S,5S,8S,13S,16Z)-5-benzyl-2-(cyclohexylmethyl)-3,6,9, HETNAM 2 08L 15,18-pentaoxo-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl HETNAM 3 08L }-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxylic HETNAM 4 08L acid FORMUL 08L C36 H46 N8 O8 RESIDUE 08M 31 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N C31 HA CONECT N 3 CA H H2 CONECT C31 4 CA C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 N34 H28 H29 CONECT N34 3 C33 C35 H30 CONECT C35 3 N34 O36 C37 CONECT O36 1 C35 CONECT C37 3 C35 N38 C42 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H31 CONECT C40 3 C39 N41 H32 CONECT N41 2 C40 C42 CONECT C42 3 C37 N41 H33 CONECT HA 1 CA CONECT H 1 N CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 N34 CONECT H31 1 C39 CONECT H32 1 C40 CONECT H33 1 C42 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 08M 31 HETNAM 08M N~5~-(pyrazin-2-ylcarbonyl)-L-ornithine FORMUL 08M C10 H14 N4 O3 RESIDUE 08N 53 CONECT C02 3 C14 O01 O03 CONECT C04 4 C05 C15 O03 H1 CONECT C05 3 C04 C06 C14 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C11 O09 CONECT C10 4 O09 H4 H5 H6 CONECT C11 3 C08 C14 O12 CONECT C13 4 O12 H7 H8 H9 CONECT C14 3 C02 C05 C11 CONECT C15 4 C04 C21 N16 H10 CONECT C17 4 N16 H11 H12 H13 CONECT C18 4 C19 N16 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 3 C19 C21 C30 CONECT C21 3 C15 C20 C22 CONECT C22 3 C21 C25 O23 CONECT C24 4 O23 H18 H19 H20 CONECT C25 3 C22 C29 O26 CONECT C27 4 O26 O28 H21 H22 CONECT C29 3 C25 C30 O28 CONECT C30 3 C20 C29 H23 CONECT N16 3 C15 C17 C18 CONECT O01 1 C02 CONECT O03 2 C02 C04 CONECT O09 2 C08 C10 CONECT O12 2 C11 C13 CONECT O23 2 C22 C24 CONECT O26 2 C25 C27 CONECT O28 2 C27 C29 CONECT H1 1 C04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C30 END HET 08N 53 HETSYN 08N (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-5,6,7,8-t HETSYN 2 08N etrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-ben HETSYN 3 08N zofuran-1(3H)-one HETNAM 08N noscapine FORMUL 08N C22 H23 N O7 RESIDUE 08O 66 CONECT O1 2 C1 H1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 H2 H43 CONECT C3 4 C2 C4 H3 H44 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 3 C12 C14 H22 CONECT C14 3 C13 C15 H24 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 C19 H32 H33 CONECT C19 4 C18 C20 H34 H35 CONECT C20 4 C19 C21 H36 H37 CONECT C21 4 C20 C22 H38 H39 CONECT C22 4 C21 H40 H41 H42 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H24 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H35 1 C19 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C22 CONECT H41 1 C22 CONECT H42 1 C22 CONECT H43 1 C2 CONECT H44 1 C3 END HET 08O 66 HETNAM 08O (Z)-docos-13-enoic acid FORMUL 08O C22 H42 O2 RESIDUE 08P 19 CONECT OAY 2 CAS H1 CONECT CAS 3 OAY OAX CAR CONECT OAX 1 CAS CONECT CAR 3 CAS OAW N CONECT OAW 1 CAR CONECT N 3 CAR CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H2 CONECT CB 4 CA S HB2 HB3 CONECT S 2 CB H3 CONECT H1 1 OAY CONECT H 1 N CONECT HA 1 CA CONECT H2 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT H3 1 S END HET 08P 19 HETSYN 08P N-oxalyl-D-cysteine HETNAM 08P N-(carboxycarbonyl)-D-cysteine FORMUL 08P C5 H7 N1 O5 S1 RESIDUE 08Q 44 CONECT P 4 OP1 O5' N4 OP3 CONECT OP1 1 P CONECT C8' 4 C7' S H1 H2 CONECT C7' 4 C8' N4 H3 H4 CONECT C5' 4 O5' C4' H5 H6 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT C1' 4 O4' C2' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C4 3 N3 O4 C5 CONECT N4 3 P C7' H14 CONECT O4 1 C4 CONECT C5 3 C4 C7 C6 CONECT C7 4 C5 H15 H16 H17 CONECT C6 3 N1 C5 H18 CONECT S 2 C8' H19 CONECT OP3 2 P HOP3 CONECT H1 1 C8' CONECT H2 1 C8' CONECT H3 1 C7' CONECT H4 1 C7' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 N4 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 S CONECT HOP3 1 OP3 END HET 08Q 44 HETNAM 08Q 5'-O-{(S)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thy HETNAM 2 08Q midine FORMUL 08Q C12 H20 N3 O7 P S RESIDUE 08R 57 CONECT N02 3 C02 H1 H2 CONECT C02 3 N02 C03 N01 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C07 C05 CONECT C07 4 C04 H4 H5 H6 CONECT C05 3 C04 C06 H7 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C08 CONECT C08 4 C06 C3' H8 H9 CONECT C3' 4 C08 C2' C4' H10 CONECT C2' 4 C3' N1' H11 H12 CONECT N1' 3 C2' C5' H13 CONECT C5' 4 N1' C4' H15 H16 CONECT C4' 4 C3' C5' O09 H17 CONECT O09 2 C4' C10 CONECT C10 4 O09 C11 H18 H19 CONECT C11 4 C10 N12 H20 H21 CONECT N12 3 C11 C13 H22 CONECT C13 4 N12 C21 H24 H25 CONECT C21 3 C13 C22 C26 CONECT C22 3 C21 O22 C23 CONECT O22 2 C22 C27 CONECT C27 4 O22 H26 H27 H28 CONECT C26 3 C21 C25 H29 CONECT C25 3 C26 C24 H30 CONECT C24 3 C25 C23 H31 CONECT C23 3 C22 C24 H32 CONECT H1 1 N02 CONECT H2 1 N02 CONECT H3 1 C03 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C05 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 N1' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 N12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C26 CONECT H30 1 C25 CONECT H31 1 C24 CONECT H32 1 C23 END HET 08R 57 HETNAM 08R 6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrroli HETNAM 2 08R din-3-yl]methyl}-4-methylpyridin-2-amine FORMUL 08R C21 H30 N4 O2 RESIDUE 08S 54 CONECT C1 4 C21 H11C H12C H13C CONECT C2 4 C21 H21C H22C H23C CONECT C3 3 C5 C12 H3 CONECT C4 3 C6 C12 H4 CONECT C5 3 C3 C13 H5 CONECT C6 3 C4 C13 H6 CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C15 H8 CONECT C9 3 C14 C16 H9 CONECT C10 4 C11 C12 H101 H102 CONECT C11 4 C10 N25 H111 H112 CONECT C12 3 C3 C4 C10 CONECT C13 3 C5 C6 S33 CONECT C14 3 C7 C9 F30 CONECT C15 3 C8 C16 C17 CONECT C16 3 C9 C15 S31 CONECT C17 3 C15 C18 CL CONECT C18 3 C17 C22 S31 CONECT C19 3 C21 N23 S32 CONECT C20 3 N24 N26 S32 CONECT C21 4 C1 C2 C19 H21 CONECT C22 3 C18 N25 O27 CONECT N23 2 C19 N24 CONECT N24 2 C20 N23 CONECT N25 3 C11 C22 H25 CONECT N26 3 C20 S33 H26 CONECT O27 1 C22 CONECT O28 1 S33 CONECT O29 1 S33 CONECT F30 1 C14 CONECT S31 2 C16 C18 CONECT S32 2 C19 C20 CONECT S33 4 C13 N26 O28 O29 CONECT CL 1 C17 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H21 1 C21 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H23C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H25 1 N25 CONECT H26 1 N26 END HET 08S 54 HETNAM 08S 3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIA HETNAM 2 08S ZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CAR HETNAM 3 08S BOXAMIDE FORMUL 08S C22 H20 Cl1 F1 N4 O3 S3 RESIDUE 08T 45 CONECT PA 4 O5' O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT BE 4 F1 F2 O3B F3 CONECT C5' 4 O5' C4' H1 H2 CONECT O5' 2 PA C5' CONECT C4' 4 C5' O4' C3' H3 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H4 CONECT O3' 2 C3' H5 CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N1 2 C2 C6 CONECT O1A 2 PA H9 CONECT O1B 1 PB CONECT F1 1 BE CONECT C2 3 N1 N3 H10 CONECT O2A 1 PA CONECT O2B 2 PB H11 CONECT F2 1 BE CONECT N3 2 C2 C4 CONECT O3A 2 PA PB CONECT O3B 2 PB BE CONECT F3 1 BE CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 H12 H13 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H14 CONECT N9 3 C1' C4 C8 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C4' CONECT H4 1 C3' CONECT H5 1 O3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 O1A CONECT H10 1 C2 CONECT H11 1 O2B CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C8 END HET 08T 45 HETNAM 08T [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl HETNAM 2 08T )oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-p HETNAM 3 08T hosphoryl]oxy-tris(fluoranyl)beryllium FORMUL 08T C10 H14 Be F3 N5 O10 P2 RESIDUE 08U 26 CONECT C1 4 C2 O4 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H5 H6 CONECT C6 3 C7 O6 N1 CONECT C7 4 C6 BR H8 H9 CONECT O2 2 C2 H10 CONECT O3 2 C3 H11 CONECT O4 2 C1 C4 CONECT O5 2 C5 H12 CONECT O6 1 C6 CONECT N1 3 C1 C6 H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT BR 1 C7 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 O2 CONECT H11 1 O3 CONECT H12 1 O5 CONECT H13 1 N1 END HET 08U 26 HETNAM 08U 2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(o HETNAM 2 08U xidanyl)oxolan-2-yl]ethanamide FORMUL 08U C7 H12 Br1 N1 O5 RESIDUE 08V 51 CONECT C01 4 N02 H1 H2 H3 CONECT C03 4 C04 N02 H4 H5 CONECT C04 4 C03 C05 H6 H7 CONECT C05 3 C04 C06 C10 CONECT C06 3 C05 C07 H8 CONECT C07 3 C06 C08 O25 CONECT C08 3 C07 C09 O23 CONECT C09 3 C08 C10 C14 CONECT C10 3 C05 C09 C11 CONECT C11 4 C10 C12 N02 H9 CONECT C12 4 C11 C13 H10 H11 CONECT C13 3 C12 C14 C18 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C16 H12 CONECT C16 3 C15 C17 O21 CONECT C17 3 C16 C18 O19 CONECT C18 3 C13 C17 H13 CONECT C20 4 O19 H14 H15 H16 CONECT C22 4 O21 H17 H18 H19 CONECT C24 4 O23 H20 H21 H22 CONECT C26 4 O25 H23 H24 H25 CONECT N02 3 C01 C03 C11 CONECT O19 2 C17 C20 CONECT O21 2 C16 C22 CONECT O23 2 C08 C24 CONECT O25 2 C07 C26 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C06 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C26 END HET 08V 51 HETSYN 08V (6aS,11aM)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetr HETSYN 2 08V ahydro-4H-dibenzo[de,g]quinoline HETNAM 08V glaucine FORMUL 08V C21 H25 N O4 RESIDUE 08W 43 CONECT O37 1 C36 CONECT C36 3 O37 N38 C33 CONECT N38 3 C36 C40 H1 CONECT C40 4 N38 H2 H3 H4 CONECT C33 3 C36 N32 C34 CONECT N32 2 C33 C30 CONECT C30 3 N32 N29 H5 CONECT C34 3 C33 N29 H6 CONECT N29 3 C30 C34 C6 CONECT C6 3 N29 C7 C5 CONECT C7 3 C6 C9 H7 CONECT C9 3 C7 C17 C10 CONECT C17 3 C9 O18 N16 CONECT O18 1 C17 CONECT N16 3 C17 N19 C15 CONECT N19 3 N16 S21 H8 CONECT S21 4 N19 O23 C24 O22 CONECT O23 1 S21 CONECT C24 4 S21 H9 H10 H11 CONECT O22 1 S21 CONECT C15 3 N16 O28 N13 CONECT O28 1 C15 CONECT N13 3 C15 C10 H12 CONECT C10 3 C9 N13 C11 CONECT C11 3 C10 C5 H13 CONECT C5 3 C6 C11 C2 CONECT C2 4 C5 F1 F3 F4 CONECT F1 1 C2 CONECT F3 1 C2 CONECT F4 1 C2 CONECT H1 1 N38 CONECT H2 1 C40 CONECT H3 1 C40 CONECT H4 1 C40 CONECT H5 1 C30 CONECT H6 1 C34 CONECT H7 1 C7 CONECT H8 1 N19 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 N13 CONECT H13 1 C11 END HET 08W 43 HETNAM 08W N-methyl-1-{3-[(methylsulfonyl)amino]-2,4-dioxo-7-(trif HETNAM 2 08W luoromethyl)-1,2,3,4-tetrahydroquinazolin-6-yl}-1H-imid HETNAM 3 08W azole-4-carboxamide FORMUL 08W C15 H13 F3 N6 O5 S1 RESIDUE 08X 103 CONECT C26 3 O27 C28 N25 CONECT O27 1 C26 CONECT C28 3 C26 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 O31 N32 CONECT O31 1 C30 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 3 C04 C08 H107 CONECT C08 3 C07 C09 H108 CONECT C09 4 C08 C10 H109 H209 CONECT C10 4 C09 C11 N32 H10 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N32 3 C30 C10 HN32 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C15 C48 H14 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT C48 4 C14 C49 H148 H248 CONECT C49 4 C48 C50 C54 H49 CONECT C50 4 C49 C51 H150 H250 CONECT C51 4 C50 C52 H151 H251 CONECT C52 4 C51 C53 H152 H252 CONECT C53 4 C52 C54 H153 H253 CONECT C54 4 C49 C53 H154 H254 CONECT C19 3 O20 C18 N21 CONECT O20 1 C19 CONECT C18 4 C19 N17 C36 H18 CONECT N17 3 C15 C18 HN17 CONECT C36 4 C18 C37 H136 H236 CONECT C37 4 C36 C38 H137 H237 CONECT C38 4 C37 N39 H138 H238 CONECT N39 3 C38 C40 HN39 CONECT C40 3 N39 O41 C42 CONECT O41 1 C40 CONECT C42 3 C40 N47 C43 CONECT N47 2 C42 C46 CONECT C46 3 N47 C45 H46 CONECT C45 3 C46 N44 H45 CONECT N44 2 C45 C43 CONECT C43 3 C42 N44 H43 CONECT N25 3 C26 C24 HN25 CONECT C24 4 N25 C33 C23 H24 CONECT C33 3 C24 O34 N35 CONECT O34 1 C33 CONECT C23 4 C24 C22 H123 H223 CONECT C22 4 C23 N21 H122 H222 CONECT N21 3 C19 C22 HN21 CONECT N35 3 C33 H135 H235 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H109 1 C09 CONECT H209 1 C09 CONECT H10 1 C10 CONECT HN32 1 N32 CONECT H107 1 C07 CONECT H108 1 C08 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H148 1 C48 CONECT H248 1 C48 CONECT H49 1 C49 CONECT H150 1 C50 CONECT H250 1 C50 CONECT H151 1 C51 CONECT H251 1 C51 CONECT H152 1 C52 CONECT H252 1 C52 CONECT H153 1 C53 CONECT H253 1 C53 CONECT H154 1 C54 CONECT H254 1 C54 CONECT H18 1 C18 CONECT HN17 1 N17 CONECT H136 1 C36 CONECT H236 1 C36 CONECT H137 1 C37 CONECT H237 1 C37 CONECT H138 1 C38 CONECT H238 1 C38 CONECT HN39 1 N39 CONECT H46 1 C46 CONECT H45 1 C45 CONECT H43 1 C43 CONECT HN25 1 N25 CONECT H24 1 C24 CONECT H123 1 C23 CONECT H223 1 C23 CONECT H122 1 C22 CONECT H222 1 C22 CONECT HN21 1 N21 CONECT H135 1 N35 CONECT H235 1 N35 END HET 08X 103 HETNAM 08X (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pen HETNAM 2 08X taoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcar HETNAM 3 08X bonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16 HETNAM 4 08X -ene-13-carboxamide FORMUL 08X C38 H49 N9 O7 RESIDUE 08Y 83 CONECT O5 1 C15 CONECT C15 3 O5 C16 N3 CONECT C16 4 C15 C18 C22 H1 CONECT C18 4 C16 N4 H2 H3 CONECT N4 3 C18 C27 C17 CONECT C27 4 N4 H5 H6 H7 CONECT C22 3 C16 C21 H8 CONECT C21 3 C22 C24 C17 CONECT C24 3 C21 C30 C26 CONECT C30 3 C24 C32 H9 CONECT C32 3 C30 C31 H10 CONECT C31 3 C32 C28 H11 CONECT C28 3 C31 C26 N5 CONECT C26 3 C24 C28 C25 CONECT C25 3 C26 C23 C29 CONECT C23 4 C25 C17 H12 H13 CONECT C17 4 N4 C21 C23 H14 CONECT C29 3 C25 N5 BR CONECT N5 3 C28 C29 H15 CONECT BR 1 C29 CONECT N3 3 C15 C5 H16 CONECT C5 4 N3 O1 C11 C8 CONECT O1 2 C5 C2 CONECT C11 4 C5 C14 C13 H17 CONECT C14 4 C11 H18 H19 H20 CONECT C13 4 C11 H21 H22 H23 CONECT C8 3 C5 O3 N1 CONECT O3 1 C8 CONECT N1 3 C8 C3 C2 CONECT C3 4 N1 C10 C9 H24 CONECT C10 4 C3 C12 H25 H26 CONECT C12 4 C10 C20 C19 H27 CONECT C20 4 C12 H28 H29 H30 CONECT C19 4 C12 H31 H32 H33 CONECT C9 3 C3 O4 N2 CONECT O4 1 C9 CONECT N2 3 C9 C6 C1 CONECT C6 4 N2 C7 H34 H35 CONECT C7 4 C6 C4 H36 H37 CONECT C4 4 C7 C1 H38 H39 CONECT C1 4 N2 C4 C2 H40 CONECT C2 4 O1 N1 C1 O2 CONECT O2 2 C2 H41 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C22 CONECT H9 1 C30 CONECT H10 1 C32 CONECT H11 1 C31 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C17 CONECT H15 1 N5 CONECT H16 1 N3 CONECT H17 1 C11 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C3 CONECT H25 1 C10 CONECT H26 1 C10 CONECT H27 1 C12 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C19 CONECT H32 1 C19 CONECT H33 1 C19 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 C7 CONECT H37 1 C7 CONECT H38 1 C4 CONECT H39 1 C4 CONECT H40 1 C1 CONECT H41 1 O2 END HET 08Y 83 HETSYN 08Y bromocriptine HETNAM 08Y bromoergocryptine FORMUL 08Y C32 H40 Br1 N5 O5 RESIDUE 08Z 37 CONECT C1 3 N2 C17 C21 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 N4 S7 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 N8 CONECT C6 3 C5 S7 C9 CONECT S7 2 C3 C6 CONECT N8 3 C5 HN8 HN8A CONECT C9 3 C6 C10 O16 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H15 CONECT O16 1 C9 CONECT C17 3 C1 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C1 C20 H21 CONECT C22 3 C19 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 HN24 HN2A CONECT HN2 1 N2 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 08Z 37 HETNAM 08Z 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]a HETNAM 2 08Z mino}benzamide FORMUL 08Z C16 H13 N5 O2 S1 RESIDUE 090 42 CONECT OAU 1 CAO CONECT CAO 3 OAU CAP NAN CONECT CAP 3 CAO CAQ CAV CONECT CAQ 3 CAP NAR HAQ CONECT NAR 2 CAQ CAX CONECT CAX 3 NAR CAW HAX CONECT CAW 3 CAX CAV HAW CONECT CAV 3 CAP CAW HAV CONECT NAN 3 CAO CAM HAN CONECT CAM 3 NAN NAL NAG CONECT NAL 2 CAM CAK CONECT CAK 3 NAL CAJ CAE CONECT CAJ 3 CAK OAT CAI CONECT OAT 2 CAJ CAZ CONECT CAZ 4 OAT HAZ1 HAZ2 HAZ3 CONECT CAE 3 CAK CAF CAD CONECT CAF 3 CAE NAG NAA CONECT NAG 3 CAM CAF CAH CONECT CAH 3 NAG CAB HAH CONECT CAB 3 CAH NAA HAB CONECT NAA 3 CAF CAB HAA CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD CAI HAC CONECT CAI 3 CAJ CAC OAS CONECT OAS 2 CAI CAY CONECT CAY 4 OAS HAY1 HAY2 HAY3 CONECT HAQ 1 CAQ CONECT HAX 1 CAX CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAN 1 NAN CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAH 1 CAH CONECT HAB 1 CAB CONECT HAA 1 NAA CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HAY3 1 CAY END HET 090 42 HETSYN 090 N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5- HETSYN 2 090 YL)NICOTINAMIDE; PIK-90 HETNAM 090 N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5 HETNAM 2 090 -YL)NICOTINAMIDE FORMUL 090 C18 H16 N5 O3 RESIDUE 091 26 CONECT C1 4 C2 C3 C4 C5 CONECT C2 3 C1 C6 C7 CONECT C3 3 C1 N1 O1 CONECT C4 4 C1 C8 H1 H2 CONECT C5 4 C1 N2 H3 H4 CONECT C6 3 C2 N1 C9 CONECT C7 3 C2 C10 H5 CONECT N1 3 C3 C6 H6 CONECT O1 1 C3 CONECT C8 4 C4 N2 H7 H8 CONECT N2 3 C5 C8 H9 CONECT C9 3 C6 C11 H11 CONECT C10 3 C7 C11 H12 CONECT C11 3 C9 C10 H13 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 N2 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 END HET 091 26 HETNAM 091 (3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one FORMUL 091 C11 H12 N2 O1 RESIDUE 092 32 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H5 H6 CONECT C13 4 C2 N10 H7 H8 CONECT C7 4 C9 C4 N10 H9 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 O11 H10 H11 H12 CONECT N16 3 C17 C14 H13 CONECT N10 3 C13 C7 H14 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C7 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 N16 CONECT H14 1 N10 END HET 092 32 HETNAM 092 methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 092 olidine]-5'-carboxylate FORMUL 092 C13 H14 N2 O3 RESIDUE 093 40 CONECT OAM 1 SAN CONECT SAN 4 OAM OAO NAU CAF CONECT OAO 1 SAN CONECT NAU 3 SAN CAV HAU CONECT CAV 4 NAU CAW HAV1 HAV2 CONECT CAW 4 CAV OAX HAW1 HAW2 CONECT OAX 2 CAW HAX CONECT CAF 3 SAN CAB CAG CONECT CAB 3 CAF CL CAC CONECT CL 1 CAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAH HAD CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAD CAG CAI CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAE NAK CONECT CAE 4 CAJ HAE1 HAE2 HAE3 CONECT NAK 3 CAJ CAQ HAK CONECT SAP 2 CAI CAQ CONECT CAQ 3 NAK SAP NAR CONECT NAR 2 CAQ CAS CONECT CAS 3 NAR OAL CAT CONECT OAL 1 CAS CONECT CAT 4 CAS HAT1 HAT2 HAT3 CONECT HAU 1 NAU CONECT HAV1 1 CAV CONECT HAV2 1 CAV CONECT HAW1 1 CAW CONECT HAW2 1 CAW CONECT HAX 1 OAX CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAK 1 NAK CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAT3 1 CAT END HET 093 40 HETSYN 093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]S HETSYN 2 093 ULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACET HETSYN 3 093 AMIDE HETNAM 093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIA HETNAM 2 093 ZOLE-2-YL)-ACETAMIDE FORMUL 093 C14 H16 Cl1 N3 O4 S2 RESIDUE 094 52 CONECT F1 1 C1 CONECT C1 3 F1 C2 C24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 S1 C23 CONECT S1 2 C4 C5 CONECT C5 3 S1 C6 N3 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 C11 CONECT N1 3 C8 C9 C12 CONECT C9 3 N1 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 HN2 CONECT C10 4 N2 C11 H101 H102 CONECT C11 3 C8 C10 N3 CONECT N3 2 C5 C11 CONECT C12 3 N1 C13 C17 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 CL2 CONECT CL2 1 C17 CONECT C18 3 C6 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 4 C19 N4 H201 H202 CONECT N4 3 C20 C21 HN4 CONECT C21 4 N4 C22 H211 H212 CONECT C22 4 C18 C21 H221 H222 CONECT C23 3 C4 F2 C24 CONECT F2 1 C23 CONECT C24 3 C1 C23 H24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN4 1 N4 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H24 1 C24 END HET 094 52 HETNAM 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL] HETNAM 2 094 -7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3 HETNAM 3 094 ,2-D]PYRIMIDIN-2(1H)-ONE FORMUL 094 C24 H18 Cl2 F2 N4 O1 S1 RESIDUE 095 43 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C19 4 C20 C18 H5 H6 CONECT C23 4 C22 C18 H7 H8 CONECT C4 4 C7 C2 H9 H10 CONECT C13 4 C2 N10 H11 H12 CONECT C20 4 C19 O21 H13 H14 CONECT C22 4 C23 O21 H15 H16 CONECT C7 4 C9 C4 N10 H17 CONECT C18 4 C19 C23 O11 H18 CONECT C2 4 C1 C14 C4 C13 CONECT N16 3 C17 C14 H19 CONECT N10 3 C13 C7 H20 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O21 2 C20 C22 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C19 CONECT H6 1 C19 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C7 CONECT H18 1 C18 CONECT H19 1 N16 CONECT H20 1 N10 END HET 095 43 HETNAM 095 tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospir HETNAM 2 095 o[indole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 095 C17 H20 N2 O4 RESIDUE 096 61 CONECT S 2 C5 C6 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C5 C7 C8 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C23 CONECT N2 2 C11 C12 CONECT O2 1 C7 CONECT C3 3 C2 C4 H3 CONECT N3 3 C16 C17 C21 CONECT O3 2 C23 HO3 CONECT C4 3 C3 C5 C13 CONECT N4 3 C18 C19 C20 CONECT C5 4 S N1 C4 H5 CONECT C6 4 S C7 H6 H6A CONECT C7 3 N1 O2 C6 CONECT C8 3 N1 C9 C12 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N2 C10 H11 CONECT C12 3 N2 C8 H12 CONECT C13 3 C4 C14 C22 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N3 C15 H16 H16A CONECT C17 4 N3 C18 H17 H17A CONECT C18 4 N4 C17 H18 H18A CONECT C19 4 N4 H19 H19A H19B CONECT C20 4 N4 C21 H20 H20A CONECT C21 4 N3 C20 H21 H21A CONECT C22 3 C13 C23 H22 CONECT C23 3 C2 O3 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 END HET 096 61 HETNAM 096 (2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-methylpiperazin-1-y HETNAM 2 096 l)propyl]phenyl}-3-pyridin-3-yl-1,3-thiazolidin-4-one FORMUL 096 C23 H30 N4 O3 S1 RESIDUE 097 52 CONECT N1 3 C4 C5 HN1 CONECT C2 4 C1 H21 H22 H23 CONECT O2 1 C10 CONECT C4 3 N1 C14 O1 CONECT O3 2 N3 HO3 CONECT C5 4 N1 C6 C10 H5 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 H91 H92 H93 CONECT C10 3 O2 C5 N2 CONECT C11 4 N2 H111 H112 H113 CONECT N3 3 O3 C12 HN3 CONECT C12 3 N3 O4 C13 CONECT O4 1 C12 CONECT C13 4 C12 O5 C14 H28 CONECT O5 2 C13 HO5 CONECT C14 4 C4 C13 C15 H29 CONECT C15 4 C14 C1 H151 H152 CONECT C1 4 C2 C15 C3 H1 CONECT C3 4 C1 H31 H32 H33 CONECT O1 1 C4 CONECT C7 4 C6 H71 H72 H73 CONECT N2 3 C10 C11 HN2 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HN2 1 N2 CONECT H28 1 C13 CONECT H29 1 C14 END HET 097 52 HETSYN 097 MARIMASTAT HETNAM 097 (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)prop HETNAM 2 097 yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide FORMUL 097 C15 H29 N3 O5 RESIDUE 098 61 CONECT C5 4 C3 N6 C11 H5 CONECT C7 4 C8 N6 H7 H7A CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 C9 H10 H10A CONECT C13 3 C12 C14 C19 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 O18 C19 CONECT C20 3 C11 O21 N22 CONECT C24 4 C26 C23 O25 H24 CONECT C26 4 C24 C27 H26 H26A CONECT C28 3 C27 C29 H28 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 C5 N2 O4 CONECT O4 1 C3 CONECT N6 3 C5 C7 HN6 CONECT C9 4 C8 C10 H9 H9A CONECT C11 4 C5 C20 C12 H11 CONECT C12 4 C13 C11 H12 H12A CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT O18 2 C17 HO18 CONECT C19 3 C13 C17 H19 CONECT O21 1 C20 CONECT N22 3 C20 C23 HN22 CONECT C23 4 C24 N22 C32 H23 CONECT O25 2 C24 HO25 CONECT C27 3 C26 C28 C32 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C23 C27 C31 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H28 1 C28 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT HN6 1 N6 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HO25 1 O25 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 098 61 HETNAM 098 (3R)-N~2~-(cyclopropylmethyl)-N~1~-hydroxy-3-(3-hydroxy HETNAM 2 098 benzyl)-N~4~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1- HETNAM 3 098 yl]-L-aspartamide FORMUL 098 C24 H29 N3 O5 RESIDUE 099 49 CONECT C4 3 C1 C14 H4 CONECT C5 3 C15 C2 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C13 C3 H7 CONECT C8 3 C13 C12 H8 CONECT C10 4 C20 C12 H10 H10A CONECT C13 3 C7 C8 O23 CONECT C15 3 C5 C14 C19 CONECT C17 3 C20 N22 O27 CONECT C20 4 C10 C17 C11 H20 CONECT C1 3 C4 C2 H1 CONECT C2 3 C5 C1 H2 CONECT C3 3 C6 C7 H3 CONECT C9 4 C14 C18 H9 H9A CONECT C11 4 C20 C16 H11 H11A CONECT C12 3 C6 C8 C10 CONECT C14 3 C4 C15 C9 CONECT C16 3 C11 N21 O26 CONECT C18 4 C9 C19 O24 H18 CONECT C19 4 C15 C18 N22 H19 CONECT N21 3 C16 O25 HN21 CONECT N22 3 C17 C19 HN22 CONECT O23 2 C13 HO23 CONECT O24 2 C18 HO24 CONECT O25 2 N21 HO25 CONECT O26 1 C16 CONECT O27 1 C17 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H20 1 C20 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN21 1 N21 CONECT HN22 1 N22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO25 1 O25 END HET 099 49 HETNAM 099 (2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-h HETNAM 2 099 ydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide FORMUL 099 C20 H22 N2 O5 RESIDUE 09A 42 CONECT C22 3 C21 C23 H1 CONECT C5 3 C8 C3 H2 CONECT C21 3 C22 C20 H3 CONECT C23 3 C22 C24 H4 CONECT C8 3 C5 C6 H5 CONECT C3 3 C5 C1 H6 CONECT C20 3 C21 C19 H7 CONECT C24 3 C23 C19 H8 CONECT C6 3 C8 C17 H9 CONECT C1 3 C3 C17 C2 CONECT C19 3 C20 C24 C18 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H10 H11 CONECT C13 4 C2 N10 H12 H13 CONECT C7 4 C9 C4 N10 H14 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H15 H16 CONECT N16 3 C17 C14 H17 CONECT N10 3 C13 C7 H18 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C22 CONECT H2 1 C5 CONECT H3 1 C21 CONECT H4 1 C23 CONECT H5 1 C8 CONECT H6 1 C3 CONECT H7 1 C20 CONECT H8 1 C24 CONECT H9 1 C6 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C7 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 N16 CONECT H18 1 N10 END HET 09A 42 HETNAM 09A benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrr HETNAM 2 09A olidine]-5'-carboxylate FORMUL 09A C19 H18 N2 O3 RESIDUE 09B 43 CONECT C4 2 C1 N7 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 C15 H2 CONECT C2 3 C5 C1 H3 CONECT C3 3 C6 C1 H4 CONECT C12 3 C13 C11 H5 CONECT C5 3 C2 C8 H6 CONECT C6 3 C3 C8 H7 CONECT C15 3 C14 C10 H8 CONECT C1 3 C4 C2 C3 CONECT C11 3 C12 C10 C16 CONECT C8 3 C5 C6 C9 CONECT C10 3 C15 C11 N17 CONECT C18 3 C16 N17 O23 CONECT C24 3 C22 O25 O26 CONECT C21 4 C22 C16 H9 H10 CONECT C20 4 C16 N19 H11 H12 CONECT C22 4 C24 C21 N19 H13 CONECT C16 4 C11 C18 C21 C20 CONECT C9 4 C8 O26 H14 H15 CONECT N7 1 C4 CONECT N17 3 C10 C18 H16 CONECT N19 3 C20 C22 H17 CONECT O23 1 C18 CONECT O25 1 C24 CONECT O26 2 C24 C9 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C12 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C15 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N17 CONECT H17 1 N19 END HET 09B 43 HETNAM 09B 4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3, HETNAM 2 09B 3'-pyrrolidine]-5'-carboxylate FORMUL 09B C20 H17 N3 O3 RESIDUE 09C 43 CONECT C1 3 O1 C2 N2 CONECT N1 3 C2 C12 H12 CONECT O1 1 C1 CONECT C2 4 C1 N1 C16 HA CONECT N2 3 C1 C11 H13 CONECT N3 3 C7 C17 H14 CONECT N4 3 C8 C18 H15 CONECT BR1 1 C13 CONECT BR2 1 C14 CONECT C3 3 C5 C13 HAD CONECT C4 3 C6 C14 HAE CONECT C5 3 C3 C19 HAF CONECT C6 3 C4 C20 HAG CONECT C7 3 N3 C15 HAH CONECT C8 3 N4 C16 HAI CONECT C9 3 C13 C17 HAJ CONECT C10 3 C14 C18 HAK CONECT C11 4 N2 C12 H1AL H2AL CONECT C12 4 N1 C11 C15 H16 CONECT C13 3 BR1 C3 C9 CONECT C14 3 BR2 C4 C10 CONECT C15 3 C7 C12 C19 CONECT C16 3 C2 C8 C20 CONECT C17 3 N3 C9 C19 CONECT C18 3 N4 C10 C20 CONECT C19 3 C5 C15 C17 CONECT C20 3 C6 C16 C18 CONECT HA 1 C2 CONECT HAD 1 C3 CONECT HAE 1 C4 CONECT HAF 1 C5 CONECT HAG 1 C6 CONECT HAH 1 C7 CONECT HAI 1 C8 CONECT HAJ 1 C9 CONECT HAK 1 C10 CONECT H1AL 1 C11 CONECT H2AL 1 C11 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N3 CONECT H15 1 N4 CONECT H16 1 C12 END HET 09C 43 HETSYN 09C cis-3,4-dihydrohamacanthin B HETNAM 09C (3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one FORMUL 09C C20 H16 Br2 N4 O1 RESIDUE 09D 47 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C6 C11 H5 CONECT C6 3 C5 C12 H6 CONECT C7 3 C9 C12 H7 CONECT C8 3 C3 C10 C21 CONECT C9 3 C7 C11 C19 CONECT C10 3 C4 C8 N22 CONECT C11 3 C5 C9 S27 CONECT C12 3 C6 C7 BR2 CONECT C13 3 C21 N22 O24 CONECT C14 3 C20 O25 O26 CONECT C15 4 C18 C19 H8 H9 CONECT C16 4 C20 C21 H10 H11 CONECT C17 4 C21 N23 H12 H13 CONECT C18 4 C15 S27 H14 H15 CONECT C19 4 C9 C15 O26 H16 CONECT C20 4 C14 C16 N23 H17 CONECT C21 4 C8 C13 C16 C17 CONECT N22 3 C10 C13 H18 CONECT N23 3 C17 C20 H19 CONECT O24 1 C13 CONECT O25 1 C14 CONECT O26 2 C14 C19 CONECT S27 2 C11 C18 CONECT BR2 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 N22 CONECT H19 1 N23 CONECT H7 1 C7 END HET 09D 47 HETNAM 09D (4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2 HETNAM 2 09D -oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carbo HETNAM 3 09D xylate FORMUL 09D C21 H19 Br1 N2 O3 S1 RESIDUE 09E 49 CONECT C1 3 C2 C3 C12 CONECT C2 4 C1 C4 C10 C11 CONECT C3 3 C1 C5 H1 CONECT C4 4 C2 C7 H2 H3 CONECT C5 3 C3 C8 H4 CONECT C6 3 C8 C12 H5 CONECT C7 4 C4 C9 N1 H6 CONECT C8 3 C5 C6 H7 CONECT C9 3 C7 O1 O3 CONECT N1 3 C7 C10 H8 CONECT O1 1 C9 CONECT C10 4 C2 N1 H10 H11 CONECT C11 3 C2 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C12 H12 CONECT C12 3 C1 C6 N2 CONECT C13 4 C14 O3 C17 H13 CONECT C14 4 C13 C15 H14 H15 CONECT O3 2 C9 C13 CONECT C15 4 C14 S1 H16 H17 CONECT S1 4 C15 C16 O4 O5 CONECT C16 3 S1 C17 C21 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 BR1 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 H20 CONECT BR1 1 C19 CONECT O4 1 S1 CONECT O5 1 S1 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 END HET 09E 49 HETNAM 09E (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-y HETNAM 2 09E l (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidi HETNAM 3 09E ne]-5'-carboxylate FORMUL 09E C21 H19 Br1 N2 O5 S1 RESIDUE 09F 46 CONECT C24 2 C18 N25 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C3 3 C5 C1 H3 CONECT C6 3 C8 C17 H4 CONECT C1 3 C3 C17 C2 CONECT C17 3 C6 C1 N16 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C21 4 C20 C22 H5 H6 CONECT C20 4 C21 C19 H7 H8 CONECT C22 4 C21 C23 H9 H10 CONECT C19 4 C20 C18 H11 H12 CONECT C23 4 C22 C18 H13 H14 CONECT C4 4 C7 C2 H15 H16 CONECT C13 4 C2 N10 H17 H18 CONECT C7 4 C9 C4 N10 H19 CONECT C18 4 C24 C19 C23 O11 CONECT C2 4 C1 C14 C4 C13 CONECT N25 1 C24 CONECT N16 3 C17 C14 H20 CONECT N10 3 C13 C7 H21 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C7 CONECT H20 1 N16 CONECT H21 1 N10 END HET 09F 46 HETNAM 09F 1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indol HETNAM 2 09F e-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09F C19 H21 N3 O3 RESIDUE 09G 43 CONECT C25 2 C22 N26 CONECT C5 3 C8 C3 H1 CONECT C8 3 C5 C6 H2 CONECT C23 3 C24 C22 H3 CONECT C3 3 C5 C1 H4 CONECT C24 3 C23 C19 H5 CONECT C6 3 C8 C17 H6 CONECT C20 3 C19 C21 H7 CONECT C22 3 C25 C23 C21 CONECT C1 3 C3 C17 C2 CONECT C19 3 C24 C20 C18 CONECT C17 3 C6 C1 N16 CONECT C21 3 C20 C22 BR2 CONECT C14 3 C2 N16 O15 CONECT C9 3 C7 O12 O11 CONECT C4 4 C7 C2 H8 H9 CONECT C13 4 C2 N10 H10 H11 CONECT C7 4 C9 C4 N10 H12 CONECT C2 4 C1 C14 C4 C13 CONECT C18 4 C19 O11 H13 H14 CONECT N26 1 C25 CONECT N16 3 C17 C14 H15 CONECT N10 3 C13 C7 H16 CONECT O15 1 C14 CONECT O12 1 C9 CONECT O11 2 C9 C18 CONECT BR2 1 C21 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C23 CONECT H4 1 C3 CONECT H5 1 C24 CONECT H6 1 C6 CONECT H7 1 C20 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C7 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 N16 CONECT H16 1 N10 END HET 09G 43 HETNAM 09G 3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[i HETNAM 2 09G ndole-3,3'-pyrrolidine]-5'-carboxylate FORMUL 09G C20 H16 Br1 N3 O3 RESIDUE 09H 51 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H5 H6 CONECT C09 4 C08 N10 H7 H8 CONECT N10 3 C09 C11 H9 CONECT C11 4 N10 C12 H11 H12 CONECT C12 4 N07 C11 H13 H14 CONECT N13 3 C04 C14 H15 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 C21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H16 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 O27 CONECT C25 3 C24 C26 C29 CONECT C26 3 C21 C25 H19 CONECT O27 2 C24 C28 CONECT C28 4 O27 C29 H20 H21 CONECT C29 4 C25 C28 H22 H23 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 N10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 N13 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C26 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 END HET 09H 51 HETNAM 09H 2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl) HETNAM 2 09H phenyl]-1,3-thiazole-4-carboxamide FORMUL 09H C22 H22 N4 O2 S1 RESIDUE 09I 52 CONECT C5 3 C6 C4 F1 CONECT C8 3 C9 C7 O1 CONECT C3 3 C4 C2 H1 CONECT C6 3 C5 C1 C7 CONECT C1 3 C6 C2 O1 CONECT C17 4 C18 C16 H2 H3 CONECT C14 4 N3 C15 H4 H5 CONECT C9 3 C8 C12 N1 CONECT C20 3 N5 N7 N6 CONECT C19 4 C18 N3 H6 H7 CONECT C4 3 C5 C3 H8 CONECT C13 3 C10 O2 N5 CONECT C7 3 C8 C6 H9 CONECT C18 4 C17 C19 H10 H11 CONECT C2 3 C3 C1 H12 CONECT F1 1 C5 CONECT O1 2 C8 C1 CONECT C12 3 C9 N3 N2 CONECT N3 3 C14 C19 C12 CONECT C16 4 C17 C15 H13 H14 CONECT C15 4 C14 C16 H15 H16 CONECT N2 2 C12 C11 CONECT C11 3 N2 N4 C10 CONECT N4 3 C11 H17 H18 CONECT C10 3 C13 C11 N1 CONECT N1 2 C9 C10 CONECT O2 1 C13 CONECT N5 3 C20 C13 H19 CONECT N7 2 C20 H20 CONECT N6 3 C20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C4 CONECT H9 1 C7 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C2 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 N4 CONECT H18 1 N4 CONECT H19 1 N5 CONECT H20 1 N7 CONECT H21 1 N6 CONECT H22 1 N6 END HET 09I 52 HETNAM 09I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl HETNAM 2 09I -1-benzofuran-2-yl)pyrazine-2-carboxamide FORMUL 09I C20 H22 F1 N7 O2 RESIDUE 09J 54 CONECT C23 4 C24 C22 H1 H2 CONECT C24 4 C23 C22 H3 H4 CONECT C22 4 C23 C24 N5 H5 CONECT N5 3 C22 C21 H6 CONECT C21 3 N5 O2 C11 CONECT O2 1 C21 CONECT C11 3 C21 C10 C12 CONECT C10 3 C11 C9 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C20 C9 CONECT C20 4 C14 H10 H11 H12 CONECT C9 3 C10 C14 C4 CONECT C4 3 C9 C5 C3 CONECT C5 3 C4 C1 H13 CONECT C3 3 C4 O1 N4 CONECT O1 1 C3 CONECT N4 3 C3 C7 N3 CONECT C7 4 N4 C8 H14 H15 CONECT C8 4 C7 H16 H17 H18 CONECT N3 3 N4 C1 C2 CONECT C1 3 C5 N3 N1 CONECT N1 2 C1 N2 CONECT N2 2 N1 C2 CONECT C2 3 N3 N2 C6 CONECT C6 3 C2 C15 C19 CONECT C15 3 C6 CL1 C16 CONECT CL1 1 C15 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C18 H20 CONECT C18 3 C17 C19 H21 CONECT C19 3 C6 C18 F1 CONECT F1 1 C19 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C22 CONECT H6 1 N5 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C5 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C18 END HET 09J 54 HETNAM 09J 3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydr HETNAM 2 09J o[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4- HETNAM 3 09J methylbenzamide FORMUL 09J C24 H21 Cl1 F1 N5 O2 RESIDUE 09K 37 CONECT C1 4 F1 O1 F2 F3 CONECT F1 1 C1 CONECT N1 3 C9 C10 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT F2 1 C1 CONECT N2 3 N3 C10 HN2 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT F3 1 C1 CONECT N3 2 N2 C11 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C8 4 C5 C9 H8 H8A CONECT C9 3 N1 O2 C8 CONECT C10 3 N1 N2 C12 CONECT C11 3 N3 C12 C13 CONECT C12 3 C10 C11 H12 CONECT C13 4 C11 C14 C15 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C13 C14 H15 H15A CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN2 1 N2 END HET 09K 37 HETNAM 09K N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethox HETNAM 2 09K y)phenyl]acetamide FORMUL 09K C15 H14 F3 N3 O2 RESIDUE 09L 55 CONECT CAJ 4 CAK CAI H1 H2 CONECT CAK 4 CAJ CAI H3 H4 CONECT CAI 4 CAJ CAK CAL H5 CONECT CAL 3 CAI OAB NAE CONECT OAB 1 CAL CONECT NAE 3 CAL CAM CAN CONECT CAM 4 NAE CAO H6 H7 CONECT CAO 4 CAM NAF H8 H9 CONECT CAN 4 NAE CAP H10 H11 CONECT CAP 4 CAN NAF H12 H13 CONECT NAF 3 CAO CAP CAQ CONECT CAQ 3 NAF OAC CAR CONECT OAC 1 CAQ CONECT CAR 3 CAQ CAS CAU CONECT CAS 3 CAR CAT H14 CONECT CAU 3 CAR FAA CAX CONECT FAA 1 CAU CONECT CAX 3 CAU CAW H15 CONECT CAW 3 CAX CAT H16 CONECT CAT 3 CAS CAW CAV CONECT CAV 4 CAT CAY H17 H18 CONECT CAY 3 CAV CAZ NAG CONECT CAZ 3 CAY CBB CBA CONECT CBB 3 CAZ CBE H19 CONECT CBE 3 CBB CBF H20 CONECT CBF 3 CBE CBD H21 CONECT CBD 3 CBF CBA H22 CONECT CBA 3 CAZ CBD CBC CONECT CBC 3 CBA OAD NAH CONECT OAD 1 CBC CONECT NAH 3 CBC NAG H23 CONECT NAG 2 CAY NAH CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAS CONECT H15 1 CAX CONECT H16 1 CAW CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 CBB CONECT H20 1 CBE CONECT H21 1 CBF CONECT H22 1 CBD CONECT H23 1 NAH END HET 09L 55 HETSYN 09L Olaparib HETNAM 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}- HETNAM 2 09L 4-fluorobenzyl)phthalazin-1(2H)-one FORMUL 09L C24 H23 F1 N4 O3 RESIDUE 09M 46 CONECT N3 3 C7 C10 O5 CONECT C4 3 C2 C15 C5 CONECT N2 3 C6 C5 H1 CONECT C7 3 N3 C6 O4 CONECT C6 3 N2 C7 C8 CONECT C9 3 C8 C14 C10 CONECT C13 3 C14 C12 H2 CONECT C8 3 C6 C9 H3 CONECT C16 3 N1 C17 C15 CONECT O7 2 P H4 CONECT P 4 O7 O1 O2 O3 CONECT O1 2 P H5 CONECT O2 1 P CONECT O3 2 P C1 CONECT C1 4 O3 C2 H6 H7 CONECT C2 3 C4 C1 C3 CONECT C3 3 C2 N1 H8 CONECT N1 2 C16 C3 CONECT C17 4 C16 H9 H10 H11 CONECT C15 3 C4 C16 O6 CONECT O6 2 C15 H12 CONECT C5 4 C4 N2 H13 H14 CONECT C14 3 C9 C13 H15 CONECT C12 3 C13 C11 H16 CONECT C11 3 C12 C10 H17 CONECT C10 3 N3 C9 C11 CONECT O5 2 N3 H18 CONECT O4 1 C7 CONECT H1 1 N2 CONECT H2 1 C13 CONECT H3 1 C8 CONECT H4 1 O7 CONECT H5 1 O1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 O6 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O5 END HET 09M 46 HETNAM 09M (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-y HETNAM 2 09M l)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen HETNAM 3 09M phosphate FORMUL 09M C17 H18 N3 O7 P1 RESIDUE 09N 137 CONECT CAR 4 CAQ H1 H2 H3 CONECT CAQ 4 CAR CAP H4 H5 CONECT CAP 4 CAQ CAO H6 H7 CONECT CAO 4 CAP CAN H8 H9 CONECT CAN 4 CAO CAM H10 H11 CONECT CAM 4 CAN CAL H12 H13 CONECT CAL 4 CAM CAK H14 H15 CONECT CAK 4 CAL CAJ H16 H17 CONECT CAJ 4 CAK CAI H18 H19 CONECT CAI 4 CAJ CAH H20 H21 CONECT CAH 4 CAI CAG H22 H23 CONECT CAG 4 CAH CAF H24 H25 CONECT CAF 4 CAG CAE H26 H27 CONECT CAE 4 CAF CAD H28 H29 CONECT CAD 4 CAE OAX CAC H30 CONECT OAX 2 CAD H31 CONECT CAC 4 CAD OAV CAB H32 CONECT OAV 2 CAC H33 CONECT CAB 4 CAC CAA NAS H34 CONECT CAA 4 CAB O1 H35 H36 CONECT O1 2 CAA C1 CONECT C1 4 O1 O5 C2 H37 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H38 CONECT C6 4 C5 O6 H39 H40 CONECT O6 2 C6 H41 CONECT C4 4 C5 O4 C3 H42 CONECT O4 2 C4 H43 CONECT C3 4 C4 O3 C2 H44 CONECT O3 2 C3 H45 CONECT C2 4 C1 C3 O2 H46 CONECT O2 2 C2 H47 CONECT NAS 3 CAB CAT H48 CONECT CAT 3 NAS OAW CAU CONECT OAW 1 CAT CONECT CAU 4 CAT CAY H49 H50 CONECT CAY 4 CAU CAZ H51 H52 CONECT CAZ 4 CAY CBA H53 H54 CONECT CBA 4 CAZ CBB H55 H56 CONECT CBB 4 CBA CBC H57 H58 CONECT CBC 4 CBB CBD H59 H60 CONECT CBD 4 CBC CBE H61 H62 CONECT CBE 4 CBD CBF H63 H64 CONECT CBF 4 CBE CBG H65 H66 CONECT CBG 3 CBF CBJ H67 CONECT CBJ 3 CBG CBH H68 CONECT CBH 4 CBJ CBI H69 H70 CONECT CBI 3 CBH CBP H71 CONECT CBP 3 CBI CBK H72 CONECT CBK 4 CBP CBL H73 H74 CONECT CBL 4 CBK CBM H75 H76 CONECT CBM 4 CBL CBN H77 H78 CONECT CBN 4 CBM CBO H79 H80 CONECT CBO 4 CBN H81 H82 H83 CONECT H1 1 CAR CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAL CONECT H15 1 CAL CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CAH CONECT H23 1 CAH CONECT H24 1 CAG CONECT H25 1 CAG CONECT H26 1 CAF CONECT H27 1 CAF CONECT H28 1 CAE CONECT H29 1 CAE CONECT H30 1 CAD CONECT H31 1 OAX CONECT H32 1 CAC CONECT H33 1 OAV CONECT H34 1 CAB CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 C1 CONECT H38 1 C5 CONECT H39 1 C6 CONECT H40 1 C6 CONECT H41 1 O6 CONECT H42 1 C4 CONECT H43 1 O4 CONECT H44 1 C3 CONECT H45 1 O3 CONECT H46 1 C2 CONECT H47 1 O2 CONECT H48 1 NAS CONECT H49 1 CAU CONECT H50 1 CAU CONECT H51 1 CAY CONECT H52 1 CAY CONECT H53 1 CAZ CONECT H54 1 CAZ CONECT H55 1 CBA CONECT H56 1 CBA CONECT H57 1 CBB CONECT H58 1 CBB CONECT H59 1 CBC CONECT H60 1 CBC CONECT H61 1 CBD CONECT H62 1 CBD CONECT H63 1 CBE CONECT H64 1 CBE CONECT H65 1 CBF CONECT H66 1 CBF CONECT H67 1 CBG CONECT H68 1 CBJ CONECT H69 1 CBH CONECT H70 1 CBH CONECT H71 1 CBI CONECT H72 1 CBP CONECT H73 1 CBK CONECT H74 1 CBK CONECT H75 1 CBL CONECT H76 1 CBL CONECT H77 1 CBM CONECT H78 1 CBM CONECT H79 1 CBN CONECT H80 1 CBN CONECT H81 1 CBO CONECT H82 1 CBO CONECT H83 1 CBO END HET 09N 137 HETSYN 09N C20:2-alpha-galactosylceramide HETNAM 09N (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy) HETNAM 2 09N -3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide FORMUL 09N C44 H83 N1 O9 RESIDUE 09O 28 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 H13 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H14 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H15 CONECT C10 3 C6 C9 H16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C9 CONECT H16 1 C10 END HET 09O 28 HETNAM 09O 1-(pyridin-3-yl)-1,4-diazepane FORMUL 09O C10 H15 N3 RESIDUE 09P 35 CONECT C1 4 N1 C5 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 N2 H9 H10 CONECT N2 3 C4 C5 C9 CONECT C5 4 C1 N2 H11 H12 CONECT C6 3 C7 N3 H13 CONECT C7 3 C6 C8 O1 CONECT C8 3 C7 C9 H14 CONECT C9 3 N2 C8 C10 CONECT C10 3 C9 N3 H15 CONECT N3 2 C6 C10 CONECT O1 2 C7 C11 CONECT C11 4 O1 C12 H16 H17 CONECT C12 4 C11 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 END HET 09P 35 HETNAM 09P 1-(5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09P C12 H19 N3 O1 RESIDUE 09Q 38 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C11 N3 H6 CONECT C8 3 C9 N3 H7 CONECT C9 3 C1 C8 C10 CONECT C10 3 C9 C11 H8 CONECT C11 3 C7 C10 N1 CONECT C12 4 C13 N1 H9 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 C13 N2 H13 H14 CONECT C15 4 C16 N2 H15 H16 CONECT C16 4 C15 N1 H17 H18 CONECT N1 3 C11 C12 C16 CONECT N2 3 C14 C15 H19 CONECT N3 2 C7 C8 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 N2 END HET 09Q 38 HETNAM 09Q 1-(5-phenylpyridin-3-yl)-1,4-diazepane FORMUL 09Q C16 H19 N3 RESIDUE 09R 28 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 N2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 N1 BR1 CONECT N1 2 C1 C5 CONECT BR1 1 C5 CONECT N2 3 C2 C6 C10 CONECT C6 4 N2 C7 H4 H5 CONECT C7 4 C6 N3 H6 H7 CONECT N3 3 C7 C8 H8 CONECT C8 4 N3 C9 H9 H121 CONECT C9 4 C8 C10 H10 H14 CONECT C10 4 N2 C9 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N3 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H9 1 C8 CONECT H121 1 C8 CONECT H10 1 C9 CONECT H14 1 C9 END HET 09R 28 HETNAM 09R 1-(6-bromopyridin-3-yl)-1,4-diazepane FORMUL 09R C10 H14 Br1 N3 RESIDUE 09S 35 CONECT C1 4 C2 N2 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 H5 CONECT C3 4 N1 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N2 H11 H12 CONECT N2 3 C1 C5 C8 CONECT C6 3 N3 C10 BR1 CONECT N3 2 C6 C7 CONECT C7 3 N3 C8 H13 CONECT C8 3 N2 C7 C9 CONECT C9 3 C8 C10 H14 CONECT C10 3 C6 C9 O1 CONECT BR1 1 C6 CONECT O1 2 C10 C11 CONECT C11 4 O1 C12 H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 END HET 09S 35 HETNAM 09S 1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane FORMUL 09S C12 H18 Br1 N3 O1 RESIDUE 09T 34 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 CL8 C2 CONECT N12 2 C13 C11 CONECT C13 3 N12 C20 C14 CONECT C15 3 C17 C16 C14 CONECT C17 3 C15 C19 C18 CONECT C20 3 C13 N10 C19 CONECT CL8 1 C7 CONECT C2 3 C7 CL1 C3 CONECT CL1 1 C2 CONECT C3 3 C4 C2 H3 CONECT C9 4 C5 N10 H4 H5 CONECT N10 3 C20 C9 C11 CONECT C11 3 N12 N10 H6 CONECT C19 3 C17 C20 H7 CONECT C18 4 C17 H8 H9 H10 CONECT C16 4 C15 H11 H12 H13 CONECT C14 3 C13 C15 H14 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C14 END HET 09T 34 HETNAM 09T 1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole FORMUL 09T C16 H14 Cl2 N2 RESIDUE 09U 16 CONECT C1 4 C2 O1 H1 H2 CONECT C2 4 C1 C3 C4 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C2 C3 H6 H7 CONECT C5 4 O1 H8 H9 H10 CONECT O1 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C5 END HET 09U 16 HETNAM 09U (methoxymethyl)cyclopropane FORMUL 09U C5 H10 O1 RESIDUE 09V 13 CONECT O1 2 C1 H1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C2 C3 H7 H8 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 END HET 09V 13 HETNAM 09V cyclopropylmethanol FORMUL 09V C4 H8 O1 RESIDUE 09W 46 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S21 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C22 CONECT C07 3 C06 C08 S21 CONECT C08 4 C07 N09 H081 H082 CONECT C10 3 C12 N09 O11 CONECT C12 3 C10 C13 C20 CONECT C13 3 C12 C17 O14 CONECT C15 4 C16 O14 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 3 C13 C16 C18 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 3 C12 C19 H201 CONECT C22 3 C06 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 H271 CONECT N01 3 C02 H011 H012 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT O11 1 C10 CONECT O14 2 C13 C15 CONECT S21 2 C04 C07 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H011 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H012 1 N01 END HET 09W 46 HETNAM 09W ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2 HETNAM 2 09W ,3-dihydro-1-benzofuran-7-carboxamide FORMUL 09W C21 H19 N3 O2 S RESIDUE 09X 26 CONECT C2 4 C3 C1 O2 H1 CONECT C3 4 C2 C4 O3 H2 CONECT C4 4 C3 C5 O4 H3 CONECT C5 4 C4 O5 H4 H5 CONECT CAH 4 CAG BR H7 H8 CONECT CAG 3 CAH OAK NAF CONECT OAK 1 CAG CONECT NAF 3 CAG C1 H9 CONECT C1 4 C2 NAF O4 H10 CONECT O4 2 C4 C1 CONECT O5 2 C5 H11 CONECT O3 2 C3 H12 CONECT O2 2 C2 H13 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT BR 1 CAH CONECT H7 1 CAH CONECT H8 1 CAH CONECT H9 1 NAF CONECT H10 1 C1 CONECT H11 1 O5 CONECT H12 1 O3 CONECT H13 1 O2 END HET 09X 26 HETNAM 09X 2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(o HETNAM 2 09X xidanyl)oxolan-2-yl]ethanamide FORMUL 09X C7 H12 Br1 N1 O5 RESIDUE 09Y 48 CONECT C14 3 C12 N16 O15 CONECT C19 3 C20 C17 C24 CONECT C20 3 C19 C21 H1 CONECT C01 4 O02 H2 H3 H4 CONECT C03 3 C04 N28 O02 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C26 CONECT C06 4 C05 C07 H6 H7 CONECT C07 4 C06 N08 H8 H9 CONECT C09 3 C11 N08 O10 CONECT C11 3 C09 C12 N18 CONECT C12 3 C14 C11 O13 CONECT C17 3 C19 N16 N18 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 H11 CONECT C23 3 C22 C24 H12 CONECT C24 3 C19 C23 C25 CONECT C25 4 C24 H13 H14 H15 CONECT C26 3 C05 C27 H16 CONECT C27 3 C26 N28 H17 CONECT N08 3 C07 C09 H18 CONECT N16 3 C14 C17 H19 CONECT N18 2 C11 C17 CONECT N28 2 C03 C27 CONECT O02 2 C01 C03 CONECT O10 1 C09 CONECT O13 2 C12 H20 CONECT O15 1 C14 CONECT H1 1 C20 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 N08 CONECT H19 1 N16 CONECT H20 1 O13 END HET 09Y 48 HETNAM 09Y 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methy HETNAM 2 09Y lphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide FORMUL 09Y C20 H20 N4 O4 RESIDUE 09Z 32 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N4 H2 CONECT C3 4 C2 H3 H3A H3B CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 N6 S9 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N10 CONECT C8 3 C7 S9 C11 CONECT S9 2 C5 C8 CONECT N10 3 C7 HN10 HN1A CONECT C11 3 C8 C12 O18 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H17 CONECT O18 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HN4 1 N4 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 END HET 09Z 32 HETNAM 09Z [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin HETNAM 2 09Z -3-yl)methanone FORMUL 09Z C12 H14 N4 O1 S1 RESIDUE 0A 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 0A 37 HETNAM 0A L-ADENOSINE-5'-MONOPHOSPHATE FORMUL 0A C10 H14 N5 O7 P1 RESIDUE 0A0 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB CM CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H8 CONECT OXT 2 C HXT CONECT CM 4 CA HMC1 HMC2 HMC3 CONECT H 1 N CONECT H2 1 N CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 OD2 CONECT HXT 1 OXT END HET 0A0 19 HETNAM 0A0 2-methyl-L-aspartic acid FORMUL 0A0 C5 H9 N O4 RESIDUE 0A1 27 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ CM CONECT CM 4 OH HMC1 HMC2 HMC3 CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A1 27 HETNAM 0A1 O-methyl-L-tyrosine FORMUL 0A1 C10 H13 N O3 RESIDUE 0A2 39 CONECT C01 4 C02 O11 H011 H012 CONECT C02 4 C01 H021 H022 H023 CONECT N03 3 C04 H031 H032 CONECT C04 4 N03 C05 B10 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 N09 H081 H082 CONECT N09 3 C08 H091 H092 CONECT B10 4 C04 O11 O12 OXT CONECT O11 2 C01 B10 CONECT O12 2 B10 C18 CONECT C18 4 O12 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT OXT 2 B10 HXT CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 N03 CONECT H032 1 N03 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 N09 CONECT H092 1 N09 CONECT HXT 1 OXT CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 0A2 39 HETNAM 0A2 [(1R)-1,5-diaminopentyl][bis(ethanolato)]hydroxyborate( HETNAM 2 0A2 1-) FORMUL 0A2 C9 H24 B1 N2 O3 1- RESIDUE 0A3 44 CONECT OG 2 C8 H17 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 4 C3 H3'1 H3'2 H3'3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' H4B CONECT N5 3 C4 C6 H5 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 3 C11 N16 C14 CONECT N16 2 C13 O17 CONECT O17 2 N16 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C14 3 C13 C15 N19 CONECT C15 3 C14 S16 H15 CONECT S16 2 C15 C17 CONECT C17 3 S16 N18 N19 CONECT N18 3 C17 HA1 HB2 CONECT N19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H5 1 N5 CONECT H4B 1 O4B CONECT H7 1 C7 CONECT H10 1 N10 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT HA1 1 N18 CONECT HB2 1 N18 CONECT H17 1 OG END HET 0A3 44 HETNAM 0A3 (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(meth HETNAM 2 0A3 oxyimino)acetyl]amino}(carboxy)methyl]-5-methyl-3,6-dih HETNAM 3 0A3 ydro-2H-1,3-thiazine-4-carboxylic acid FORMUL 0A3 C14 H17 N5 O6 S2 RESIDUE 0A4 37 CONECT OG 2 C8 H14 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H2C1 H2C2 CONECT C3 3 C2 C3' C4 CONECT C3' 3 C3 H3'1 H3'2 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 2 C4' H4A CONECT O4B 1 C4' CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H6 CONECT C7 4 C6 C8 N10 H7 CONECT C8 3 OG C7 O9 CONECT O9 1 C8 CONECT N10 3 C7 C11 H10 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H131 H132 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 S19 H17 CONECT S19 2 C14 C17 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H6 1 C6 CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4A 1 O4A CONECT H7 1 C7 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H151 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H14 1 OG END HET 0A4 37 HETNAM 0A4 (2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}- HETNAM 2 0A4 5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic HETNAM 3 0A4 acid FORMUL 0A4 C14 H14 N2 O5 S2 RESIDUE 0A5 14 CONECT C1 4 C4 BR1 H HA CONECT C2 3 O1 C3 OXT CONECT O1 1 C2 CONECT C3 4 C2 C4 H2 H2A CONECT C4 4 C1 C3 H3 H3A CONECT OXT 2 C2 HXT CONECT BR1 1 C1 CONECT H 1 C1 CONECT HA 1 C1 CONECT H2 1 C3 CONECT H2A 1 C3 CONECT H3 1 C4 CONECT H3A 1 C4 CONECT HXT 1 OXT END HET 0A5 14 HETNAM 0A5 4-bromobutanoic acid FORMUL 0A5 C4 H7 Br1 O2 RESIDUE 0A6 21 CONECT O01 1 C02 CONECT C02 3 O01 C03 O10 CONECT C03 4 C02 O04 C05 H03 CONECT O04 2 C03 H04 CONECT C05 4 C03 C06 H051 H052 CONECT C06 3 C05 O07 OXT CONECT O07 1 C06 CONECT C08 4 C09 O10 H081 H082 CONECT C09 4 C08 H091 H092 H093 CONECT O10 2 C02 C08 CONECT OXT 2 C06 HOT CONECT H03 1 C03 CONECT H04 1 O04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT HOT 1 OXT CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H093 1 C09 END HET 0A6 21 HETNAM 0A6 (3R)-4-ethoxy-3-hydroxy-4-oxobutanoic acid FORMUL 0A6 C6 H10 O5 RESIDUE 0A7 21 CONECT O01 1 C11 CONECT C02 3 C03 C07 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C08 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 H07 CONECT C08 3 C05 O09 OXT CONECT O09 1 C08 CONECT C10 4 C04 C11 H101 H102 CONECT C11 3 O01 C10 O12 CONECT O12 2 C11 H12 CONECT OXT 2 C08 HOT CONECT H02 1 C02 CONECT H03 1 C03 CONECT H07 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H06 1 C06 CONECT HOT 1 OXT CONECT H12 1 O12 END HET 0A7 21 HETNAM 0A7 2-(carboxymethyl)benzoic acid FORMUL 0A7 C9 H8 O4 RESIDUE 0A8 24 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HBC1 HBC2 CONECT SG 2 CB C1 CONECT C1 3 SG O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C2 H1 CONECT C2 4 N1 C3 H2C1 H2C2 CONECT C3 4 C2 CL1 H3C1 H3C2 CONECT CL1 1 C3 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1 1 N1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 END HET 0A8 24 HETNAM 0A8 S-[(2-chloroethyl)carbamoyl]-L-cysteine FORMUL 0A8 C6 H11 Cl N2 O3 S RESIDUE 0A9 26 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C CM CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0A9 26 HETNAM 0A9 methyl L-phenylalaninate FORMUL 0A9 C10 H13 N O2 RESIDUE 0AA 22 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O1 2 C C1 CONECT C1 4 O1 H1C1 H1C2 H1C3 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 END HET 0AA 22 HETNAM 0AA methyl L-valinate FORMUL 0AA C6 H13 N1 O2 RESIDUE 0AB 18 CONECT N 3 CA HN1 HA2 CONECT CA 4 N C CB HB CONECT C 3 CA O O1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HA CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 3 CB C1 HG2 CONECT O1 2 C C1 CONECT C1 3 CG2 O1 H1 CONECT HN1 1 N CONECT HA2 1 N CONECT HB 1 CA CONECT HA 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG2 1 CG2 CONECT H1 1 C1 END HET 0AB 18 HETNAM 0AB (3S,4S)-3-amino-4-methyl-3,4-dihydro-2H-pyran-2-one FORMUL 0AB C6 H9 N1 O2 RESIDUE 0AC 33 CONECT N 3 CA HN1 HN2 CONECT CA 4 N CB C2 HA CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C1 4 C2 CA1 H1C1 H1C2 CONECT C2 4 CA C1 O H2 CONECT O 2 C2 H CONECT CA1 4 C1 C HA11 HA12 CONECT C 3 CA1 O1 OXT CONECT O1 1 C CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT H2 1 C2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H 1 O CONECT HXT 1 OXT END HET 0AC 33 HETNAM 0AC (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid FORMUL 0AC C12 H17 N1 O3 RESIDUE 0AD 46 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P HP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C4A H2 CONECT C4A 4 N2 C5A H4A1 H4A2 CONECT C5A 4 C4A C6A H5A1 H5A2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C6A 4 C5A H17 H18 H19 CONECT OP3 2 P H20 CONECT HP1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H17 1 C6A CONECT H18 1 C6A CONECT H19 1 C6A CONECT H20 1 OP3 END HET 0AD 46 HETNAM 0AD 2'-deoxy-N-propylguanosine 5'-(dihydrogen phosphate) FORMUL 0AD C13 H20 N5 O7 P RESIDUE 0AE 91 CONECT C10 3 C09 C11 C38 CONECT N12 3 C13 C11 H48 CONECT C13 4 N12 C14 H1 H2 CONECT C15 4 C14 C16 H3 H4 CONECT C17 4 C16 N19 H5 H6 CONECT C20 3 C33 N19 N21 CONECT C22 3 N21 N23 H7 CONECT C24 3 C33 N23 N25 CONECT C26 4 C27 N25 H8 H9 CONECT C28 3 C27 C29 H10 CONECT C01 4 C02 H11 H12 H13 CONECT C02 4 C01 C03 C04 H14 CONECT C03 4 C02 H15 H16 H17 CONECT C04 4 C02 C41 N05 H18 CONECT C06 4 C07 N05 H19 H20 CONECT C07 3 C06 C08 C39 CONECT C08 3 C07 C09 H21 CONECT C09 3 C10 C08 H22 CONECT C11 3 C10 N12 C35 CONECT C14 4 C13 C15 C18 O34 CONECT C16 4 C15 C17 H23 H24 CONECT C18 4 C14 N19 H25 H26 CONECT C27 3 C26 C28 C32 CONECT C29 3 C28 C30 H27 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C27 C31 H30 CONECT C33 3 C20 C24 H31 CONECT C35 3 C11 C36 H32 CONECT C36 3 C35 C37 H33 CONECT C37 3 C36 C38 H34 CONECT C38 3 C10 C37 C39 CONECT C39 3 C07 C38 H36 CONECT C40 4 C41 N05 H37 H38 CONECT C41 4 C04 C40 C42 C44 CONECT C42 4 C41 C43 H39 H40 CONECT C43 4 C42 C44 H41 H42 CONECT C44 4 C41 C43 H43 H44 CONECT N05 4 C04 C06 C40 H35 CONECT N19 3 C17 C20 C18 CONECT N21 2 C20 C22 CONECT N23 2 C22 C24 CONECT N25 3 C24 C26 H46 CONECT O34 2 C14 H47 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C01 CONECT H12 1 C01 CONECT H13 1 C01 CONECT H14 1 C02 CONECT H15 1 C03 CONECT H16 1 C03 CONECT H17 1 C03 CONECT H18 1 C04 CONECT H19 1 C06 CONECT H20 1 C06 CONECT H21 1 C08 CONECT H22 1 C09 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C35 CONECT H33 1 C36 CONECT H34 1 C37 CONECT H36 1 C39 CONECT H37 1 C40 CONECT H38 1 C40 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C43 CONECT H42 1 C43 CONECT H43 1 C44 CONECT H44 1 C44 CONECT H46 1 N25 CONECT H47 1 O34 CONECT H48 1 N12 CONECT H35 1 N05 END HET 0AE 91 HETNAM 0AE (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[ HETNAM 2 0AE 6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl HETNAM 3 0AE ]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol FORMUL 0AE C37 H47 N6 O1 1+ RESIDUE 0AF 28 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 O1 CH2 CONECT O1 2 CZ2 H1 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT H1 1 O1 CONECT HH2 1 CH2 END HET 0AF 28 HETNAM 0AF 7-hydroxy-L-tryptophan FORMUL 0AF C11 H12 N2 O3 RESIDUE 0AG 31 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 END HET 0AG 31 HETNAM 0AG N-(ethoxycarbonyl)-L-leucine FORMUL 0AG C9 H17 N1 O4 RESIDUE 0AH 19 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA O2 HBC1 HBC2 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 CB C1 CONECT C2 4 C1 BR2 H2C1 H2C2 CONECT BR2 1 C2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AH 19 HETNAM 0AH O-(bromoacetyl)-L-serine FORMUL 0AH C5 H8 Br N O4 RESIDUE 0AI 32 CONECT O6 1 C6 CONECT C6 3 O6 C5 O71 CONECT O5 2 C1 C5 CONECT C1 4 O5 O1 C2 H1 CONECT C5 4 C6 O5 C4 H5 CONECT O1 2 C1 CM CONECT CM 4 O1 HMC1 HMC2 HMC3 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HA CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HB CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HC CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 N2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT O71 2 C6 H15 CONECT H15 1 O71 END HET 0AI 32 HETNAM 0AI methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosid HETNAM 2 0AI uronic acid FORMUL 0AI C9 H15 N1 O7 RESIDUE 0AJ 19 CONECT CA 4 CB HAC1 HAC2 HAC3 CONECT CB 4 CA SG S HB CONECT SG 2 CB CD CONECT CD 4 SG HDC1 HDC2 HDC3 CONECT S 2 CB C1 CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 H2C1 H2C2 H2C3 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HAC3 1 CA CONECT HB 1 CB CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HDC3 1 CD CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 END HET 0AJ 19 HETNAM 0AJ (1R)-1-(ethylsulfanyl)-1-(methylsulfanyl)ethane FORMUL 0AJ C5 H12 S2 RESIDUE 0AK 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG C1 CONECT C1 4 OD2 C2 H1C1 H1C2 CONECT C2 4 C1 CL H2C1 H2C2 CONECT CL 1 C2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HXT 1 OXT CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 END HET 0AK 22 HETNAM 0AK (2S)-2-amino-4-(2-chloroethoxy)-4-oxobutanoic acid FORMUL 0AK C6 H10 Cl N O4 RESIDUE 0AL 33 CONECT C1 4 C2 O5 OXT H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H7C1 H7C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 P CONECT O5 2 C1 C5 CONECT O6 2 C6 HC CONECT O7 2 C7 H7 CONECT P 4 O4 O2P O3P O4P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O4P 2 P H4P CONECT OXT 2 C1 HOT CONECT H1 1 C1 CONECT H2 1 C2 CONECT HOT 1 OXT CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT HC 1 O6 CONECT H7 1 O7 CONECT H2P 1 O2P CONECT H4P 1 O4P END HET 0AL 33 HETNAM 0AL 4-O-phosphono-D-glycero-beta-D-manno-heptopyranose FORMUL 0AL C7 H15 O10 P1 RESIDUE 0AM 56 CONECT P1 4 O1 O2 O3 O6 CONECT O1 1 P1 CONECT O2 2 P1 H1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H3 H4 CONECT C2 4 C1 O4 C3 H5 CONECT O4 2 C2 C5 CONECT C3 4 C2 O5 C4 H6 CONECT O5 2 C3 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 O4 C4 N1 H7 CONECT N1 3 C5 C6 C16 CONECT C6 3 N1 N2 H11 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C16 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 C9 H26 CONECT S1 2 S2 C11 CONECT S2 2 S1 C14 CONECT C9 4 N3 C10 H12 H13 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 S1 C10 H14 H15 CONECT C12 4 C13 H20 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 S2 C13 H16 H17 CONECT N4 2 C8 C15 CONECT C15 3 N4 N5 H25 CONECT C16 3 N1 C7 N5 CONECT N5 2 C15 C16 CONECT O6 2 P1 H2 CONECT H1 1 O2 CONECT H2 1 O6 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C6 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C15 CONECT H26 1 N3 END HET 0AM 56 HETNAM 0AM 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0AM hydrogen phosphate) FORMUL 0AM C16 H26 N5 O6 P1 S2 RESIDUE 0AN 64 CONECT CLBF 1 CBA CONECT CBA 3 CLBF CBB CAZ CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC CBE HBD CONECT CBE 3 CBD CAZ HBE CONECT CAZ 3 CBA CBE CAW CONECT CAW 3 CAZ CAV HAW CONECT CAV 3 CAW CAH HAV CONECT CAH 4 CAV CAI CAC HAH CONECT CAI 4 CAH NAJ HB3 HAI CONECT NAJ 3 CAI CAX C CONECT CAX 4 NAJ CBG HAX HB4 CONECT CBG 3 CAX NBH CBL CONECT NBH 2 CBG CBI CONECT CBI 3 NBH CBJ HBI CONECT CBJ 3 CBI CBK HBJ CONECT CBK 3 CBJ CBL HBK CONECT CBL 3 CBG CBK HBL CONECT C 3 NAJ O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CAA HB2 HB1 CONECT CAA 4 CB CAB HAA HAB CONECT CAB 4 CAA CAC HAC HAD CONECT CAC 4 CAH CAB N HAE CONECT N 3 CA CAC SAL CONECT SAL 4 N OAM OAN CAO CONECT OAM 1 SAL CONECT OAN 1 SAL CONECT CAO 3 SAL CAP CAT CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAP CLAU CAR CONECT CLAU 1 CAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CLAY CAT CONECT CLAY 1 CAS CONECT CAT 3 CAO CAS HAT CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAH 1 CAH CONECT HB3 1 CAI CONECT HAI 1 CAI CONECT HAX 1 CAX CONECT HB4 1 CAX CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HBL 1 CBL CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HAA 1 CAA CONECT HAB 1 CAA CONECT HAC 1 CAB CONECT HAD 1 CAB CONECT HAE 1 CAC CONECT HAP 1 CAP CONECT HAR 1 CAR CONECT HAT 1 CAT END HET 0AN 64 HETNAM 0AN (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfon HETNAM 2 0AN yl-5-[(~{E})-2-(2-chlorophenyl)ethenyl]-3-(pyridin-2-yl HETNAM 3 0AN methyl)-3,10-diazabicyclo[4.3.1]decan-2-one FORMUL 0AN C28 H26 Cl3 N3 O3 S RESIDUE 0AO 28 CONECT N1 3 C1 HN1 HN2 CONECT C1 4 N1 C2 C3 H8 CONECT C2 3 C1 O1 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 3 C3 C5 C13 CONECT C5 3 C4 C6 HXT CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C4 C8 C12 CONECT HN1 1 N1 CONECT HN2 1 N1 CONECT HXT 1 C5 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT O1 1 C2 CONECT H8 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C7 END HET 0AO 28 HETNAM 0AO (2S)-2-amino-3-naphthalen-1-ylpropanal FORMUL 0AO C13 H13 N1 O1 RESIDUE 0AP 39 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H10 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT P1 4 O3' O11 O21 O31 CONECT O11 1 P1 CONECT O21 2 P1 H11 CONECT O31 2 P1 H12 CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H4N1 H4N2 CONECT C5 3 C4 C6 H13 CONECT C6 3 N1 C5 H14 CONECT OP3 2 P H15 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H4N1 1 N4 CONECT H4N2 1 N4 CONECT H10 1 OP2 CONECT H11 1 O21 CONECT H12 1 O31 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 OP3 END HET 0AP 39 HETNAM 0AP 2'-deoxycytidine 3',5'-bis(dihydrogen phosphate) FORMUL 0AP C9 H15 N3 O10 P2 RESIDUE 0AQ 31 CONECT PT1 4 N12 N11 N10 CL1 CONECT N12 3 PT1 H15 H16 CONECT N11 3 PT1 H17 H18 CONECT N10 3 PT1 C18 C16 CONECT C18 3 N10 C13 H19 CONECT C13 3 C18 C12 C14 CONECT C12 3 C13 C11 H20 CONECT C11 3 C12 C10 H21 CONECT C10 3 C11 C9 H22 CONECT C16 3 N10 C22 C15 CONECT C22 3 C16 C21 H23 CONECT C21 3 C22 C20 H24 CONECT C20 3 C21 C19 H25 CONECT C19 3 C20 C15 H26 CONECT C15 3 C16 C19 C14 CONECT C14 3 C13 C15 C9 CONECT C9 3 C10 C14 H27 CONECT H15 1 N12 CONECT H16 1 N12 CONECT H17 1 N11 CONECT H18 1 N11 CONECT H19 1 C18 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C10 CONECT H23 1 C22 CONECT H24 1 C21 CONECT H25 1 C20 CONECT H26 1 C19 CONECT H27 1 C9 CONECT CL1 1 PT1 END HET 0AQ 31 HETNAM 0AQ bis(azanyl)-chloranyl-phenanthridin-5-yl-platinum FORMUL 0AQ C13 H13 Cl N3 Pt RESIDUE 0AR 31 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 CD CZ HNE CONECT CG 4 CB CD HG HGA CONECT CZ 3 NE NH1 NH2 CONECT C0B 3 O0C C1B NH2 CONECT O0C 1 C0B CONECT C1B 4 C0B H1B H1BA H1BB CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ C0B HNH2 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HNE 1 NE CONECT HG 1 CG CONECT HGA 1 CG CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0AR 31 HETNAM 0AR N-[N-[(4S)-4-azanyl-5-hydroxy-5-oxo-pentyl]carbamimidoy HETNAM 2 0AR l]ethanamide FORMUL 0AR C8 H16 N4 O3 RESIDUE 0AS 83 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HO2 CONECT C1 4 C2 C10 H11 H12A CONECT C10 4 C1 C25 C9 C5 CONECT C25 4 C10 H251 H252 H253 CONECT C9 4 C10 C11 C8 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C18 C14 CONECT C18 4 C13 C19 C17 H18 CONECT C19 4 C18 C29 C20 H19 CONECT C29 4 C19 H291 H292 H293 CONECT C20 4 C19 C30 C21 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C17 H221 H222 CONECT C17 4 C18 C22 C28 C16 CONECT C28 3 C17 O29 O28 CONECT O29 2 C28 HO29 CONECT O28 1 C28 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C13 C15 C27 C8 CONECT C27 4 C14 H271 H272 H273 CONECT C8 4 C9 C14 C26 C7 CONECT C26 4 C8 H261 H262 H263 CONECT C7 4 C8 C6 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C5 4 C10 C6 C4 H5 CONECT C4 4 C3 C5 C24 C23 CONECT C24 4 C4 H241 H242 H243 CONECT C23 4 C4 O23 H231 H232 CONECT O23 2 C23 HO23 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO29 1 O29 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT HO23 1 O23 END HET 0AS 83 HETSYN 0AS (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en- HETSYN 2 0AS 28-oic acid HETNAM 0AS asiatic acid FORMUL 0AS C30 H48 O5 RESIDUE 0AT 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT C7 3 C8 N2 O71 CONECT C8 4 C7 H8C1 H8C2 H8C3 CONECT N2 3 C2 C7 HB CONECT O1 2 C1 HA CONECT O3 2 C3 HC CONECT O4 2 C4 HD CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O71 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H15 CONECT O3P 2 P H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HA 1 O1 CONECT H3 1 C3 CONECT HB 1 N2 CONECT H4 1 C4 CONECT HC 1 O3 CONECT H5 1 C5 CONECT HD 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H8C3 1 C8 CONECT H15 1 O2P CONECT H16 1 O3P END HET 0AT 35 HETNAM 0AT 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-glucopyra HETNAM 2 0AT nose FORMUL 0AT C8 H16 N1 O9 P1 RESIDUE 0AU 34 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H11 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HB CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 I CONECT C6 3 N1 C5 H6 CONECT I 1 C5 CONECT OXT 2 P H12 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H1' 1 C1' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT HB 1 O2' CONECT H6 1 C6 CONECT H3 1 N3 CONECT H11 1 OP2 CONECT H12 1 OXT END HET 0AU 34 HETNAM 0AU 5-iodouridine 5'-(dihydrogen phosphate) FORMUL 0AU C9 H12 I1 N2 O9 P1 RESIDUE 0AV 40 CONECT P 4 OP1 OP2 O5' OXT CONECT OP1 1 P CONECT OP2 2 P H15 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 HA2 CONECT C4' 4 C5' O4' C3' HA CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' HB CONECT O3' 2 C3' H3' CONECT C2' 4 C3' O2' C1' HD CONECT O2' 2 C2' CM CONECT C1' 4 O4' C2' N9 HC CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT CM 4 O2' HMC1 HMC2 HMC3 CONECT OXT 2 P H16 CONECT H5'1 1 C5' CONECT HA2 1 C5' CONECT HA 1 C4' CONECT HB 1 C3' CONECT HC 1 C1' CONECT H3' 1 O3' CONECT HD 1 C2' CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT H15 1 OP2 CONECT H16 1 OXT END HET 0AV 40 HETNAM 0AV 2'-O-methyladenosine 5'-(dihydrogen phosphate) FORMUL 0AV C11 H16 N5 O7 P1 RESIDUE 0AW 46 CONECT C10 3 C09 C11 H101 CONECT C13 3 C06 C14 S27 CONECT C17 3 C16 C18 C25 CONECT C20 4 C21 C19 H202 H201 CONECT C21 4 C20 O22 H212 H211 CONECT C24 3 C23 C25 H241 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S27 CONECT C05 3 C04 C06 H051 CONECT C06 3 C13 C05 C07 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H081 CONECT C09 3 C10 C08 H091 CONECT C11 3 C10 C12 H111 CONECT C12 3 C07 C11 H121 CONECT C14 4 C13 N15 H141 H142 CONECT C16 3 C17 N15 O26 CONECT C18 3 C17 C19 H181 CONECT C19 3 C20 C18 C23 CONECT C23 3 C24 C19 O22 CONECT C25 3 C17 C24 H251 CONECT N01 3 C02 H011 H1 CONECT N03 2 C02 H031 CONECT N15 3 C14 C16 H151 CONECT O22 2 C21 C23 CONECT O26 1 C16 CONECT S27 2 C13 C04 CONECT H101 1 C10 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H181 1 C18 CONECT H251 1 C25 CONECT H011 1 N01 CONECT H031 1 N03 CONECT H151 1 N15 CONECT H1 1 N01 END HET 0AW 46 HETNAM 0AW ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2 HETNAM 2 0AW ,3-dihydro-1-benzofuran-5-carboxamide FORMUL 0AW C21 H19 N3 O2 S1 RESIDUE 0AX 86 CONECT C02 3 C03 N23 O01 CONECT C03 4 C02 C04 N11 H1 CONECT C04 4 C03 C05 H2 H3 CONECT C05 4 C04 C06 C10 H4 CONECT C06 4 C05 C07 H5 H6 CONECT C07 4 C06 C08 H7 H8 CONECT C08 4 C07 C09 H9 H10 CONECT C09 4 C08 C10 H11 H12 CONECT C10 4 C05 C09 H13 H14 CONECT C12 3 C13 N11 O22 CONECT C13 3 C12 C14 O21 CONECT C14 3 C13 C15 H15 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 O21 CONECT C24 4 C25 C33 N23 H20 CONECT C25 4 C24 C26 H21 H22 CONECT C26 4 C25 C27 C31 H23 CONECT C27 4 C26 C28 H24 H25 CONECT C28 4 C27 C29 H26 H27 CONECT C29 4 C28 N30 H28 H29 CONECT C31 3 C26 N30 O32 CONECT C33 4 C24 C35 O34 H30 CONECT C35 3 C33 N36 O44 CONECT C37 4 C38 N36 H31 H32 CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 H33 CONECT C40 3 C39 C41 H34 CONECT C41 3 C40 C42 H35 CONECT C42 3 C41 C43 H36 CONECT C43 3 C38 C42 H37 CONECT N11 3 C03 C12 H38 CONECT N23 3 C02 C24 H39 CONECT N30 3 C29 C31 H40 CONECT N36 3 C35 C37 H41 CONECT O01 1 C02 CONECT O21 2 C13 C20 CONECT O22 1 C12 CONECT O32 1 C31 CONECT O34 2 C33 H42 CONECT O44 1 C35 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 C08 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C09 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C33 CONECT H31 1 C37 CONECT H32 1 C37 CONECT H33 1 C39 CONECT H34 1 C40 CONECT H35 1 C41 CONECT H36 1 C42 CONECT H37 1 C43 CONECT H38 1 N11 CONECT H39 1 N23 CONECT H40 1 N30 CONECT H41 1 N36 CONECT H42 1 O34 END HET 0AX 86 HETNAM 0AX N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3R)-3-oxid HETNAM 2 0AX anyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3 HETNAM 3 0AX -yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-y HETNAM 4 0AX l]-1-benzofuran-2-carboxamide FORMUL 0AX C34 H42 N4 O6 RESIDUE 0AY 37 CONECT N 3 CA H1N H2N CONECT CA 4 N CB B HA CONECT CB 4 CA CG H1B H2B CONECT CG 4 CB CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT B 3 CA OXT O CONECT OXT 2 B C1 CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 H12 H22 H32 CONECT O 2 B C3 CONECT C3 4 O C5 H13 H23 CONECT C5 4 C3 H15 H25 H35 CONECT H1N 1 N CONECT H2N 1 N CONECT HA 1 CA CONECT H1B 1 CB CONECT H2B 1 CB CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H32 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H35 1 C5 END HET 0AY 37 HETNAM 0AY diethyl [(1R)-1,5-diaminopentyl]boronate FORMUL 0AY C9 H23 B1 N2 O2 RESIDUE 0AZ 18 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD OD1 HG CONECT CD 4 N CG HD22 HD23 CONECT OD1 2 CG HD1 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD22 1 CD CONECT HD23 1 CD CONECT HD1 1 OD1 CONECT HXT 1 OXT END HET 0AZ 18 HETNAM 0AZ (4R)-4-hydroxy-D-proline FORMUL 0AZ C5 H9 N1 O3 RESIDUE 0B0 55 CONECT N1 3 C7 C22 C1 CONECT N3 2 C2 C3 CONECT C4 3 C5 N4 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 C3 CONECT C7 4 N1 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C10 4 C22 C9 N5 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C15 3 C20 C16 N6 CONECT C17 3 C16 C18 H10 CONECT C20 3 C15 C19 H11 CONECT C21 3 C14 N5 O1 CONECT C22 4 N1 C10 H12 H13 CONECT C1 3 N1 C6 N2 CONECT C11 4 C12 N5 H14 H15 CONECT C12 4 C13 C11 H16 H17 CONECT C14 4 C13 C21 N6 H18 CONECT C16 3 C15 C17 H19 CONECT C18 3 C17 C19 H20 CONECT C19 3 C20 C18 H21 CONECT C2 3 N3 N2 H22 CONECT C3 3 N3 C6 N4 CONECT C9 4 C8 C10 H23 H24 CONECT N2 2 C1 C2 CONECT N4 3 C4 C3 H25 CONECT N5 3 C10 C21 C11 CONECT N6 3 C15 C14 H26 CONECT O1 1 C21 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C2 CONECT H23 1 C9 CONECT H24 1 C9 CONECT H25 1 N4 CONECT H26 1 N6 END HET 0B0 55 HETNAM 0B0 (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl) HETNAM 2 0B0 [1,3'-bipiperidin]-2-one FORMUL 0B0 C22 H26 N6 O1 RESIDUE 0B1 47 CONECT O1 1 C1 CONECT C1 3 O1 N2 C2 CONECT N2 3 C1 C5 C4 CONECT C5 4 N2 H1 H2 H3 CONECT C4 3 N2 N3 N1 CONECT N3 3 C4 H5 H6 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 C6 CONECT C2 3 C1 C3 H8 CONECT C6 4 C3 C21 C7 H10 CONECT C21 4 C6 C7 H11 H12 CONECT C7 4 C6 C21 C8 H13 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C11 3 C12 C10 H16 CONECT C10 3 C11 C9 C14 CONECT C9 3 C8 C10 H17 CONECT C14 3 C10 C20 C15 CONECT C20 3 C14 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C16 H20 CONECT C16 3 C18 C15 O2 CONECT C15 3 C14 C16 H21 CONECT O2 2 C16 C17 CONECT C17 4 O2 H22 H23 H24 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H5 1 N3 CONECT H6 1 N3 CONECT H8 1 C2 CONECT H10 1 C6 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C7 CONECT H14 1 C13 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C18 CONECT H21 1 C15 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 END HET 0B1 47 HETNAM 0B1 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cycloprop HETNAM 2 0B1 yl]-3-methylpyrimidin-4(3H)-one FORMUL 0B1 C21 H21 N3 O2 RESIDUE 0B2 38 CONECT N28 3 C29 H28 H2 CONECT C29 4 N28 C30 C31 H29 CONECT C30 4 C29 C41 H30 H31 CONECT C41 4 C30 C42 C46 H32 CONECT C42 4 C41 C43 H33 H34 CONECT C43 4 C42 C44 H35 H36 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 4 C41 C45 H41 H42 CONECT C31 3 C29 O32 C37 CONECT O32 1 C31 CONECT C37 4 C31 C38 C39 H45 CONECT C38 4 C37 H46 H47 H48 CONECT C39 4 C37 O40 H49 H50 CONECT O40 2 C39 H51 CONECT H28 1 N28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H32 1 C41 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C43 CONECT H36 1 C43 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT H49 1 C39 CONECT H50 1 C39 CONECT H51 1 O40 CONECT H2 1 N28 END HET 0B2 38 HETNAM 0B2 (2S,4R)-2-amino-1-cyclohexyl-5-hydroxy-4-methylpentan-3 HETNAM 2 0B2 -one FORMUL 0B2 C12 H23 N1 O2 RESIDUE 0B3 37 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H4 H5 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H6 H7 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H8 H9 H10 CONECT C7 4 C2 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 3 C8 C14 C10 CONECT C14 3 C9 C13 H15 CONECT C13 3 C14 C12 H16 CONECT C12 3 C13 C11 H17 CONECT C11 3 C12 C10 H18 CONECT C10 3 C9 C11 H19 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 N2 CONECT H5 1 N2 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C10 END HET 0B3 37 HETNAM 0B3 (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydro HETNAM 2 0B3 pyrimidin-4(3H)-one FORMUL 0B3 C14 H19 N3 O1 RESIDUE 0B4 38 CONECT O 1 C5 CONECT C5 3 O N3 C6 CONECT N3 3 C5 C4 C3 CONECT C4 4 N3 H1 H2 H3 CONECT C3 3 N3 N2 N1 CONECT N2 3 C3 H5 H6 CONECT N1 2 C3 C2 CONECT C6 4 C5 C2 H10 H11 CONECT C2 4 N1 C6 C1 C7 CONECT C1 4 C2 H12 H13 H14 CONECT C7 4 C2 C9 C8 H15 CONECT C9 4 C7 C8 H16 H17 CONECT C8 4 C7 C9 C10 H18 CONECT C10 3 C8 C15 C11 CONECT C15 3 C10 C14 H19 CONECT C14 3 C15 C13 H20 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C11 3 C10 C12 H23 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 END HET 0B4 38 HETNAM 0B4 (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropy HETNAM 2 0B4 l]-5,6-dihydropyrimidin-4(3H)-one FORMUL 0B4 C15 H19 N3 O1 RESIDUE 0B5 50 CONECT F4 1 C18 CONECT C18 3 F4 C7 C17 CONECT C7 3 C18 C1 C8 CONECT C1 4 C7 N1 C2 C CONECT N1 2 C1 C6 CONECT C6 3 N1 N O CONECT N 3 C6 H1 H2 CONECT O 2 C6 C3 CONECT C3 4 O C4 C2 H3 CONECT C4 4 C3 F1 F2 C5 CONECT F1 1 C4 CONECT F2 1 C4 CONECT C5 4 C4 H4 H5 H6 CONECT C2 4 C1 C3 F H7 CONECT F 1 C2 CONECT C 4 C1 H8 H9 H10 CONECT C17 3 C18 C16 H11 CONECT C16 3 C17 C9 H12 CONECT C9 3 C16 C8 N2 CONECT C8 3 C7 C9 H13 CONECT N2 3 C9 C10 H14 CONECT C10 3 N2 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C15 N3 CONECT C15 3 C11 N4 H15 CONECT N4 2 C15 C13 CONECT C13 3 N4 C12 O1 CONECT C12 3 C13 N3 H16 CONECT N3 2 C11 C12 CONECT O1 2 C13 C14 CONECT C14 4 O1 F3 H17 H18 CONECT F3 1 C14 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C2 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C17 CONECT H12 1 C16 CONECT H13 1 C8 CONECT H14 1 N2 CONECT H15 1 C15 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 END HET 0B5 50 HETNAM 0B5 ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluora HETNAM 2 0B5 nyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin- HETNAM 3 0B5 4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine- HETNAM 4 0B5 2-carboxamide FORMUL 0B5 C19 H18 F5 N5 O3 RESIDUE 0B6 43 CONECT F2 1 C19 CONECT C19 3 F2 C7 C18 CONECT C7 3 C19 C2 C8 CONECT C2 4 C7 N2 C3 C1 CONECT N2 2 C2 C6 CONECT C6 3 N2 N1 O1 CONECT N1 3 C6 H1 H2 CONECT O1 2 C6 C4 CONECT C4 3 O1 C5 C3 CONECT C5 4 C4 F1 H3 H4 CONECT F1 1 C5 CONECT C3 3 C2 C4 H5 CONECT C1 4 C2 H6 H7 H8 CONECT C18 3 C19 C17 H9 CONECT C17 3 C18 C9 H10 CONECT C9 3 C17 C8 N3 CONECT C8 3 C7 C9 H11 CONECT N3 3 C9 C10 H12 CONECT C10 3 N3 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C15 N4 CONECT C15 3 C11 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C16 CONECT C12 3 C13 N4 H15 CONECT N4 2 C11 C12 CONECT C16 2 C13 N5 CONECT N5 1 C16 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C18 CONECT H10 1 C17 CONECT H11 1 C8 CONECT H12 1 N3 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C12 END HET 0B6 43 HETNAM 0B6 ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl- HETNAM 2 0B6 1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2 HETNAM 3 0B6 -carboxamide FORMUL 0B6 C19 H15 F2 N5 O2 RESIDUE 0B7 45 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S21 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C22 CONECT C07 3 C06 C08 S21 CONECT C08 4 C07 N09 H082 H081 CONECT C10 3 C12 N09 O11 CONECT C12 3 C10 C13 C20 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 N18 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H161 CONECT C17 3 C16 N18 H171 CONECT C19 3 C15 C20 H191 CONECT C20 3 C12 C19 H201 CONECT C22 3 C06 C23 C27 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C22 C26 H271 CONECT N01 3 C02 H011 H012 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT N18 3 C14 C17 H181 CONECT O11 1 C10 CONECT S21 2 C04 C07 CONECT H051 1 C05 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H011 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H181 1 N18 CONECT H012 1 N01 END HET 0B7 45 HETNAM 0B7 ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1 HETNAM 2 0B7 ~{H}-indole-6-carboxamide FORMUL 0B7 C21 H18 N4 O S RESIDUE 0B8 77 CONECT C13 3 C12 C14 N16 CONECT C15 3 C22 C9 C14 CONECT C17 3 N16 N18 O23 CONECT C21 4 N16 H1 H2 H3 CONECT C22 4 C15 H4 H5 H6 CONECT C24 4 C25 N18 H7 H8 CONECT C28 4 C29 O26 H9 H10 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H13 H14 CONECT C3 4 C2 C4 H15 H16 CONECT C4 3 C3 C5 O47 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT C8 3 C5 C9 O10 CONECT C9 3 C15 C8 C11 CONECT C11 3 C9 C12 H19 CONECT C12 3 C13 C11 H20 CONECT C14 3 C13 C15 C19 CONECT C19 3 C14 N18 O20 CONECT C25 3 C24 O26 O27 CONECT C29 4 C28 O30 H21 H22 CONECT C31 3 C32 C36 O30 CONECT C32 3 C31 C33 C45 CONECT C33 3 C32 C34 C37 CONECT C34 3 C33 C35 C40 CONECT C35 3 C34 C36 H23 CONECT C36 3 C31 C35 H24 CONECT C37 3 C33 C38 C41 CONECT C38 3 C37 C39 C44 CONECT C39 3 C38 C40 H25 CONECT C40 3 C34 C39 H26 CONECT C41 3 C37 C42 C46 CONECT C42 3 C41 C43 H27 CONECT C43 3 C42 C44 H28 CONECT C44 3 C38 C43 H29 CONECT C45 3 C32 C46 H30 CONECT C46 3 C41 C45 H31 CONECT N16 3 C13 C17 C21 CONECT N18 3 C17 C24 C19 CONECT O7 2 C6 H32 CONECT O10 1 C8 CONECT O20 1 C19 CONECT O23 1 C17 CONECT O26 2 C28 C25 CONECT O27 1 C25 CONECT O30 2 C29 C31 CONECT O47 1 C4 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C42 CONECT H28 1 C43 CONECT H29 1 C44 CONECT H30 1 C45 CONECT H31 1 C46 CONECT H32 1 O7 END HET 0B8 77 HETNAM 0B8 2-pyren-1-yloxyethyl 2-[1,5-dimethyl-2,4-bis(oxidanylid HETNAM 2 0B8 ene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carb HETNAM 3 0B8 onyl-quinazolin-3-yl]ethanoate FORMUL 0B8 C37 H30 N2 O8 RESIDUE 0B9 55 CONECT N1 3 C18 C2 C3 CONECT N3 3 C8 C12 H1 CONECT C4 4 C5 C3 H2 H3 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C5 C18 N2 H6 CONECT C7 3 C8 N2 O1 CONECT C8 4 N3 C7 C9 H7 CONECT C10 4 C11 C9 H8 H9 CONECT C13 3 C12 C14 H10 CONECT C15 3 C14 C16 H11 CONECT C17 3 C12 C16 H12 CONECT C20 3 C1 N5 N6 CONECT C21 3 C22 N6 H13 CONECT C22 3 C21 C1 H14 CONECT C1 3 C20 C22 C2 CONECT C11 4 C10 C9 H15 H16 CONECT C12 3 N3 C13 C17 CONECT C14 3 C13 C15 F1 CONECT C16 3 C15 C17 CL1 CONECT C18 4 N1 C6 H17 H18 CONECT C19 3 N4 N5 H19 CONECT C2 3 N1 C1 N4 CONECT C3 4 N1 C4 H20 H21 CONECT C9 4 C8 C10 C11 H22 CONECT F1 1 C14 CONECT N2 3 C6 C7 H23 CONECT N4 2 C19 C2 CONECT N5 2 C20 C19 CONECT N6 3 C20 C21 H24 CONECT O1 1 C7 CONECT CL1 1 C16 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C3 CONECT H21 1 C3 CONECT H22 1 C9 CONECT H23 1 N2 CONECT H24 1 N6 END HET 0B9 55 HETNAM 0B9 (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R) HETNAM 2 0B9 -1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acet HETNAM 3 0B9 amide FORMUL 0B9 C22 H24 Cl1 F1 N6 O1 RESIDUE 0BA 76 CONECT C10 3 C07 C11 H1 CONECT C13 3 C09 C11 C14 CONECT C17 4 C21 C16 C18 O32 CONECT C20 4 C19 N22 H2 H3 CONECT C21 4 C17 N22 H4 H5 CONECT C28 3 C23 C27 C29 CONECT C01 4 C02 H6 H7 H8 CONECT C02 4 C01 C03 C04 H9 CONECT C03 4 C02 H10 H11 H12 CONECT C04 4 C02 C35 N05 H13 CONECT C06 4 C07 N05 H14 H15 CONECT C07 3 C10 C06 C08 CONECT C08 3 C07 C09 H16 CONECT C09 3 C13 C08 H17 CONECT C11 3 C10 C13 O12 CONECT C14 3 C13 N15 O33 CONECT C16 4 C17 N15 H18 H19 CONECT C18 4 C17 C19 H20 H21 CONECT C19 4 C20 C18 H22 H23 CONECT C23 3 C28 N22 N24 CONECT C25 3 N24 N26 H24 CONECT C27 3 C28 N26 N31 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 N31 H26 CONECT C34 4 C35 N05 H27 H28 CONECT C35 4 C04 C34 C36 C38 CONECT C36 4 C35 C37 H29 H30 CONECT C37 4 C36 C38 H31 H32 CONECT C38 4 C35 C37 H33 H34 CONECT N05 3 C04 C06 C34 CONECT N15 3 C14 C16 H36 CONECT N22 3 C20 C21 C23 CONECT N24 2 C23 C25 CONECT N26 2 C25 C27 CONECT N31 3 C27 C30 H37 CONECT O12 2 C11 H38 CONECT O32 2 C17 H39 CONECT O33 1 C14 CONECT H1 1 C10 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 C02 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C03 CONECT H13 1 C04 CONECT H14 1 C06 CONECT H15 1 C06 CONECT H16 1 C08 CONECT H17 1 C09 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C25 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C36 CONECT H30 1 C36 CONECT H31 1 C37 CONECT H32 1 C37 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H36 1 N15 CONECT H37 1 N31 CONECT H38 1 O12 CONECT H39 1 O32 END HET 0BA 76 HETNAM 0BA 2-oxidanyl-N-[[(3R)-3-oxidanyl-1-(7H-pyrrolo[2,3-d]pyri HETNAM 2 0BA midin-4-yl)piperidin-3-yl]methyl]-4-[[(3S)-3-propan-2-y HETNAM 3 0BA l-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide FORMUL 0BA C29 H38 N6 O3 RESIDUE 0BB 47 CONECT C1 4 N11 C12 H1 H1A CONECT O1 1 C10 CONECT C3 3 C4 C8 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 N11 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 C17 CONECT C10 3 O1 N9 N11 CONECT N11 3 C1 C7 C10 CONECT C12 4 C1 C13 H12 H12A CONECT C13 4 C12 C39 H13 H13A CONECT C17 4 N9 C18 H17 H17A CONECT C18 3 C17 C19 C22 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 S21 C26 CONECT S21 2 C20 C22 CONECT C22 3 C18 S21 H22 CONECT C23 3 C19 C24 C34 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C20 C25 H26 CONECT C34 4 C23 H34 H34A H34B CONECT C39 3 C13 O40 O41 CONECT O40 1 C39 CONECT O41 2 C39 HO41 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT HO41 1 O41 END HET 0BB 47 HETNAM 0BB 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3- HETNAM 2 0BB dihydro-1H-benzimidazol-1-yl}butanoic acid FORMUL 0BB C21 H20 N2 O3 S1 RESIDUE 0BC 49 CONECT CAA 4 CAM H1 H2 H3 CONECT CAB 4 CAV H4 H5 H6 CONECT CAE 3 CAF CAX H7 CONECT CAF 3 CAE CBD H8 CONECT CAG 3 NAN SAU H9 CONECT CAH 3 CBB SAU H10 CONECT CAI 3 CAY CAZ H11 CONECT CAJ 3 CAY CBA H12 CONECT CAK 3 CAZ CBA H13 CONECT CAL 3 CAX CBC H14 CONECT CAM 4 CAA OAT H15 H16 CONECT CAV 3 CAB CAX OAC CONECT CAW 3 CAY NAR OAD CONECT CAX 3 CAE CAL CAV CONECT CAY 3 CAI CAJ CAW CONECT CAZ 3 CAI CAK CBB CONECT CBA 3 CAJ CAK CBE CONECT CBB 3 CAH CAZ NAN CONECT CBC 3 CAL CBD NAR CONECT CBD 3 CAF CBC OAT CONECT CBE 3 CBA NAP NAQ CONECT NAN 2 CAG CBB CONECT NAO 3 NAP NAS H17 CONECT NAP 2 CBE NAO CONECT NAQ 2 CBE NAS CONECT NAR 3 CAW CBC H18 CONECT NAS 2 NAO NAQ CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT OAT 2 CAM CBD CONECT SAU 2 CAG CAH CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAE CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAK CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 NAO CONECT H18 1 NAR END HET 0BC 49 HETNAM 0BC ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetr HETNAM 2 0BC azol-5-yl)-5-(1,3-thiazol-4-yl)benzamide FORMUL 0BC C21 H18 N6 O3 S1 RESIDUE 0BD 72 CONECT C1 4 C2 C6 O49 H1 CONECT C2 4 C1 C3 O55 H2 CONECT C3 4 C2 C4 O7 H3 CONECT C4 4 C3 O5 C57 H4 CONECT O5 2 C4 C6 CONECT C6 4 C1 O5 O16 H6 CONECT O7 2 C3 C10 CONECT O16 2 C6 C18 CONECT C18 4 O16 C19 C H18 CONECT C19 4 C18 C22 H19 H19A CONECT C22 4 C19 C14 C13 H22 CONECT O49 2 C1 HO49 CONECT O55 2 C2 HO55 CONECT C57 4 C4 O61 H57 H57A CONECT O61 2 C57 HO61 CONECT C10 4 O7 O71 C17 H10 CONECT C14 4 C22 H14 H14A H14B CONECT C13 4 C22 H13 H13A H13B CONECT C 4 C18 C12 H HA CONECT C12 4 C C16 C15 H12 CONECT C16 4 C12 H16 H16A H16B CONECT C15 4 C12 H15 H15A H15B CONECT O71 2 C10 C181 CONECT C17 4 C10 C191 O8 H31 CONECT C181 4 O71 C20 C21 H32 CONECT C191 4 C17 C20 O9 H33 CONECT C20 4 C181 C191 O10 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT HO49 1 O49 CONECT HO55 1 O55 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT HO61 1 O61 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H 1 C CONECT HA 1 C CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT O8 2 C17 H37 CONECT H31 1 C17 CONECT C21 4 C181 H35 O11 H36 CONECT H32 1 C181 CONECT O9 2 C191 H38 CONECT H33 1 C191 CONECT O10 2 C20 H39 CONECT H34 1 C20 CONECT H35 1 C21 CONECT O11 2 C21 H40 CONECT H36 1 C21 CONECT H37 1 O8 CONECT H38 1 O9 CONECT H39 1 O10 CONECT H40 1 O11 END HET 0BD 72 HETSYN 0BD 2,6-dimethyl-4-heptyl 4-O-methyl-beta-D-glucopyranoside HETNAM 0BD 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranos HETNAM 2 0BD yl-beta-D-glucopyranoside FORMUL 0BD C21 H40 O11 RESIDUE 0BE 1 END HET 0BE 1 HETNAM 0BE BERYLLIUM FORMUL 0BE Be1 2+ RESIDUE 0BF 54 CONECT C01 4 C06 N02 H1 H2 CONECT C03 4 C04 N02 H3 H4 CONECT C04 4 C03 C05 H5 H23 CONECT C05 4 C04 C06 N10 S07 CONECT C06 4 C01 C05 H6 H24 CONECT C08 4 C09 S07 H7 H8 CONECT C09 3 C08 N10 O14 CONECT C11 3 C12 N02 O13 CONECT C12 4 C11 H9 H10 CL CONECT C15 4 C16 N10 H12 H13 CONECT C16 3 C15 C20 O17 CONECT C18 3 C19 C21 O17 CONECT C19 3 C18 C20 H14 CONECT C20 3 C16 C19 H15 CONECT C21 3 C18 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 C27 CONECT C26 3 C21 C25 C30 CONECT C27 3 C25 C28 H19 CONECT C28 3 C27 C29 H20 CONECT C29 3 C28 C30 H21 CONECT C30 3 C26 C29 H22 CONECT N02 3 C01 C03 C11 CONECT N10 3 C05 C09 C15 CONECT O13 1 C11 CONECT O14 1 C09 CONECT O17 2 C16 C18 CONECT S07 2 C05 C08 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 C12 CONECT H10 1 C12 CONECT CL 1 C12 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C27 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C04 CONECT H24 1 C06 END HET 0BF 54 HETNAM 0BF 8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl HETNAM 2 0BF )methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one FORMUL 0BF C24 H23 Cl N2 O3 S RESIDUE 0BG 44 CONECT N1 2 C1 C19 CONECT N3 3 C5 C6 C18 CONECT C4 3 C5 C1 C3 CONECT C5 3 N3 C4 N6 CONECT C6 4 N3 H1 H2 H3 CONECT C10 3 C11 N4 O1 CONECT C13 3 C12 C14 H4 CONECT C15 3 C14 C16 H5 CONECT C17 3 C12 C16 H6 CONECT C1 3 N1 C4 N2 CONECT C11 4 C10 N5 H7 H8 CONECT C12 3 C13 C17 N5 CONECT C14 3 C13 C15 H9 CONECT C16 3 C15 C17 H10 CONECT C18 4 N3 C9 H11 H12 CONECT C19 3 N1 N6 H13 CONECT C2 3 C3 N2 H14 CONECT C3 3 C4 C2 H15 CONECT C9 4 C18 N4 H16 H17 CONECT N2 3 C1 C2 H18 CONECT N4 3 C10 C9 H19 CONECT N5 3 C11 C12 H20 CONECT N6 2 C5 C19 CONECT O1 1 C10 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 N2 CONECT H19 1 N4 CONECT H20 1 N5 END HET 0BG 44 HETNAM 0BG N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethy HETNAM 2 0BG l}-N~2~-phenylglycinamide FORMUL 0BG C17 H20 N6 O1 RESIDUE 0BH 90 CONECT C10 3 C07 C11 H1 CONECT C13 3 C09 C11 C14 CONECT C17 4 C21 C16 C18 O40 CONECT C20 4 C19 N22 H2 H3 CONECT C21 4 C17 N22 H4 H5 CONECT C24 3 C23 C25 H6 CONECT C28 3 C27 C29 C33 CONECT C01 4 C02 H8 H9 H10 CONECT C02 4 C01 C03 C04 H11 CONECT C03 4 C02 H12 H13 H14 CONECT C04 4 C02 C43 N05 H15 CONECT C06 4 C07 N05 H16 H17 CONECT C07 3 C10 C06 C08 CONECT C08 3 C07 C09 H18 CONECT C09 3 C13 C08 H19 CONECT C11 3 C10 C13 O12 CONECT C14 3 C13 N15 O41 CONECT C16 4 C17 N15 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C20 C18 H24 H25 CONECT C23 3 C24 N22 N39 CONECT C25 3 C24 N26 N37 CONECT C27 4 C28 N26 H26 H27 CONECT C29 3 C28 C30 H28 CONECT C30 3 C29 C31 H29 CONECT C31 3 C30 C32 H30 CONECT C32 3 C31 C33 S36 CONECT C33 3 C28 C32 C34 CONECT C34 3 C33 C35 H31 CONECT C35 3 C34 S36 H32 CONECT C38 3 N37 N39 H34 CONECT C42 4 C43 N05 H35 H36 CONECT C43 4 C04 C42 C44 C46 CONECT C44 4 C43 C45 H37 H38 CONECT C45 4 C44 C46 H39 H40 CONECT C46 4 C43 C45 H41 H42 CONECT N05 3 C04 C06 C42 CONECT N15 3 C14 C16 H44 CONECT N22 3 C20 C21 C23 CONECT N26 3 C25 C27 H45 CONECT N37 2 C25 C38 CONECT N39 2 C23 C38 CONECT O12 2 C11 H46 CONECT O40 2 C17 H47 CONECT O41 1 C14 CONECT S36 2 C32 C35 CONECT H1 1 C10 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H8 1 C01 CONECT H9 1 C01 CONECT H10 1 C01 CONECT H11 1 C02 CONECT H12 1 C03 CONECT H13 1 C03 CONECT H14 1 C03 CONECT H15 1 C04 CONECT H16 1 C06 CONECT H17 1 C06 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H34 1 C38 CONECT H35 1 C42 CONECT H36 1 C42 CONECT H37 1 C44 CONECT H38 1 C44 CONECT H39 1 C45 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 C46 CONECT H44 1 N15 CONECT H45 1 N26 CONECT H46 1 O12 CONECT H47 1 O40 END HET 0BH 90 HETNAM 0BH N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidi HETNAM 2 0BH n-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4- HETNAM 3 0BH [[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl] HETNAM 4 0BH benzamide FORMUL 0BH C36 H44 N6 O3 S1 RESIDUE 0BI 87 CONECT N1 3 C3 C50 HN1 CONECT C3 4 N1 C5 C52 H3 CONECT C5 4 C3 C8 H5 H5A CONECT C8 3 C5 C9 C16 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 O18 CONECT C12 3 C11 C14 H12 CONECT C14 3 C12 C16 H14 CONECT C16 3 C8 C14 H16 CONECT O18 2 C11 C19 CONECT C19 4 O18 C22 H19 H19A CONECT C22 4 C19 C25 H22 H22A CONECT C25 4 C22 C28 H25 H25A CONECT C28 4 C25 N31 H28 H28A CONECT N31 3 C28 C33 HN31 CONECT C33 3 N31 C34 C40 CONECT C34 3 C33 C36 H34 CONECT C36 3 C34 C37 C50 CONECT C37 3 C36 C39 H37 CONECT C39 3 C37 C40 C42 CONECT C40 3 C33 C39 H40 CONECT C42 4 C39 O45 H42 H42A CONECT O45 2 C42 C46 CONECT C46 4 O45 H46 H46A H46B CONECT C50 3 N1 C36 O51 CONECT O51 1 C50 CONECT C52 4 C3 O54 C56 H52 CONECT O54 2 C52 HO54 CONECT C56 4 C52 N59 H56 H56A CONECT N59 3 C56 C61 HN59 CONECT C61 4 N59 C62 C65 C68 CONECT C62 4 C61 C65 H62 H62A CONECT C65 4 C61 C62 H65 H65A CONECT C68 3 C61 C69 C76 CONECT C69 3 C68 C71 H69 CONECT C71 3 C69 C72 C78 CONECT C72 3 C71 C74 H72 CONECT C74 3 C72 C76 H74 CONECT C76 3 C68 C74 H76 CONECT C78 4 C71 C80 C84 H78 CONECT C80 4 C78 H80 H80A H80B CONECT C84 4 C78 H84 H84A H84B CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT HN31 1 N31 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H52 1 C52 CONECT HO54 1 O54 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HN59 1 N59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H65 1 C65 CONECT H65A 1 C65 CONECT H69 1 C69 CONECT H72 1 C72 CONECT H74 1 C74 CONECT H76 1 C76 CONECT H78 1 C78 CONECT H80 1 C80 CONECT H80A 1 C80 CONECT H80B 1 C80 CONECT H84 1 C84 CONECT H84A 1 C84 CONECT H84B 1 C84 END HET 0BI 87 HETSYN 0BI (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopro HETSYN 2 0BI pylamino]-ethyl}-19-methoxymethyl-11-oxa 3,16-diaza-tri HETSYN 3 0BI cyclo[15.3.1.1*6,10*]docosa-1(21),6,8,10(22),17 ,19-hex HETSYN 4 0BI aen-2-one HETNAM 0BI (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]c HETNAM 2 0BI yclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16- HETNAM 3 0BI diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17 HETNAM 4 0BI ,19-hexaen-2-one FORMUL 0BI C35 H45 N3 O4 RESIDUE 0BJ 36 CONECT C14 3 C13 C15 O23 CONECT C5 4 O4 H1 H2 H3 CONECT C6 3 C8 C1 H4 CONECT C11 3 C10 C13 O12 CONECT C8 3 C6 C9 C10 CONECT C9 4 C8 H5 H6 H7 CONECT C10 3 C11 C8 H8 CONECT C13 3 C14 C11 C1 CONECT C1 3 C6 C13 C2 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O17 CONECT C18 3 C16 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C2 3 C1 O3 O4 CONECT C20 3 C19 C21 H11 CONECT C21 3 C15 C20 O22 CONECT O12 2 C11 H12 CONECT O17 2 C16 H13 CONECT O22 2 C21 H14 CONECT O23 1 C14 CONECT O3 1 C2 CONECT O4 2 C5 C2 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 O12 CONECT H13 1 O17 CONECT H14 1 O22 END HET 0BJ 36 HETNAM 0BJ methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-o HETNAM 2 0BJ xidanyl-benzoate FORMUL 0BJ C16 H14 O6 RESIDUE 0BK 55 CONECT C1 4 O2 H2 H1 H3 CONECT C3 3 C4 O2 N8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C9 CONECT C7 3 N6 N8 H5 CONECT C12 3 C18 N11 C13 CONECT C15 3 C17 C14 F16 CONECT C17 3 C15 C18 C19 CONECT C18 3 C12 C17 H9 CONECT C19 4 C17 C20 C22 N28 CONECT C23 4 C24 C22 H14 H15 CONECT C24 4 C23 C25 C26 S29 CONECT C30 4 S29 H22 H23 H21 CONECT O2 2 C1 C3 CONECT N6 2 C5 C7 CONECT N8 2 C3 C7 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C12 C9 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C15 C13 H8 CONECT F16 1 C15 CONECT C20 4 C19 F21 H11 H10 CONECT F21 1 C20 CONECT C22 4 C19 C23 H13 H12 CONECT C25 4 C24 H18 H17 H16 CONECT C26 3 C24 N27 N28 CONECT N27 3 C26 H19 H20 CONECT N28 2 C19 C26 CONECT S29 4 C24 C30 O31 O32 CONECT O31 1 S29 CONECT O32 1 S29 CONECT H2 1 C1 CONECT H1 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C7 CONECT H9 1 C18 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H21 1 C30 CONECT H6 1 N11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H11 1 C20 CONECT H10 1 C20 CONECT H13 1 C22 CONECT H12 1 C22 CONECT H18 1 C25 CONECT H17 1 C25 CONECT H16 1 C25 CONECT H19 1 N27 CONECT H20 1 N27 END HET 0BK 55 HETNAM 0BK N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfon HETNAM 2 0BK yl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluoroph HETNAM 3 0BK enyl}-6-methoxypyrimidine-4-carboxamide FORMUL 0BK C20 H23 F2 N5 O4 S1 RESIDUE 0BL 49 CONECT C01 4 C02 H013 H011 H012 CONECT C02 4 C01 C03 C06 H021 CONECT C03 4 C02 C11 O04 H031 CONECT C05 3 C06 C10 O04 CONECT C06 3 C02 C05 C07 CONECT C07 3 C06 C08 H071 CONECT C08 3 C07 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C05 C09 H101 CONECT C11 3 C03 N13 O12 CONECT C14 4 C15 N13 H141 H142 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C20 S19 CONECT C20 3 C18 N21 N22 CONECT C23 3 C16 C24 C28 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 H281 CONECT N13 3 C11 C14 H131 CONECT N21 3 C20 H212 H211 CONECT N22 2 C20 H221 CONECT O04 2 C03 C05 CONECT O12 1 C11 CONECT S19 2 C15 C18 CONECT H013 1 C01 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H131 1 N13 CONECT H212 1 N21 CONECT H221 1 N22 CONECT H211 1 N21 END HET 0BL 49 HETNAM 0BL (2~{S},3~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen- HETNAM 2 0BL 2-yl)methyl]-3-methyl-2,3-dihydro-1-benzofuran-2-carbox HETNAM 3 0BL amide FORMUL 0BL C22 H21 N3 O2 S RESIDUE 0BM 67 CONECT S10 4 O11 O12 C13 N9 CONECT O11 1 S10 CONECT O12 1 S10 CONECT C13 4 S10 H113 H213 H313 CONECT N9 3 S10 C8 HN9 CONECT C8 4 N9 C15 C7 H8 CONECT C15 3 C8 O16 N17 CONECT O16 1 C15 CONECT C7 4 C8 C6 H17 H27 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT N17 3 C15 C21 C18 CONECT C21 4 N17 C22 C20 H21 CONECT C22 3 C21 O23 N24 CONECT O23 1 C22 CONECT C20 4 C21 C19 H120 H220 CONECT C19 4 C20 C18 H119 H219 CONECT C18 4 N17 C19 H118 H218 CONECT N24 3 C22 C25 HN24 CONECT C25 4 N24 C26 H125 H225 CONECT C26 4 C25 C27 C31 H26 CONECT C27 4 C26 C28 H127 H227 CONECT C28 4 C27 N29 H128 H228 CONECT N29 3 C28 C30 C32 CONECT C30 4 N29 C31 H130 H230 CONECT C31 4 C26 C30 H131 H231 CONECT C32 3 N29 N33 N34 CONECT N33 3 C32 H133 H233 CONECT N34 2 C32 H134 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H313 1 C13 CONECT HN9 1 N9 CONECT H8 1 C8 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H21 1 C21 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H118 1 C18 CONECT H218 1 C18 CONECT HN24 1 N24 CONECT H125 1 C25 CONECT H225 1 C25 CONECT H26 1 C26 CONECT H127 1 C27 CONECT H227 1 C27 CONECT H128 1 C28 CONECT H228 1 C28 CONECT H130 1 C30 CONECT H230 1 C30 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H133 1 N33 CONECT H233 1 N33 CONECT H134 1 N34 END HET 0BM 67 HETNAM 0BM N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpi HETNAM 2 0BM peridin-4-yl)methyl]-L-prolinamide FORMUL 0BM C22 H34 N6 O4 S1 RESIDUE 0BN 28 CONECT N 3 CA H H2 CONECT CA 4 N C C9 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N2 3 C10 H3 H4 CONECT N3 2 C10 H5 CONECT C3 3 C4 C8 C9 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C10 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 4 CA C3 H10 H11 CONECT C10 3 N2 N3 C6 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 N3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT HXT 1 OXT CONECT H2 1 N END HET 0BN 28 HETNAM 0BN 4-carbamimidoyl-L-phenylalanine FORMUL 0BN C10 H13 N3 O2 RESIDUE 0BO 80 CONECT C10 4 C05 C09 H1 H2 CONECT C15 3 C20 C14 C16 CONECT C17 3 C18 C16 H3 CONECT C20 3 C15 C19 O21 CONECT C24 4 C25 C33 N23 H4 CONECT C14 3 C15 C13 H5 CONECT C18 3 C17 C19 H6 CONECT C19 3 C20 C18 H7 CONECT C25 4 C24 C26 H8 H9 CONECT C02 3 C03 N23 O01 CONECT C03 4 C02 C04 N11 H10 CONECT C04 4 C03 C05 H11 H12 CONECT C05 4 C10 C04 C06 H13 CONECT C06 4 C05 C07 H14 H15 CONECT C07 4 C06 C08 H16 H17 CONECT C08 4 C07 C09 H18 H19 CONECT C09 4 C10 C08 H20 H21 CONECT C12 3 C13 N11 O22 CONECT C13 3 C14 C12 O21 CONECT C16 3 C15 C17 H22 CONECT C26 4 C25 C27 C31 H23 CONECT C27 4 C26 C28 H24 H25 CONECT C28 4 C27 C29 H26 H27 CONECT C29 4 C28 N30 H28 H29 CONECT C31 3 C26 N30 O32 CONECT C33 4 C24 C35 O34 H30 CONECT C35 3 C33 N36 O40 CONECT C37 4 C38 C39 N36 H31 CONECT C38 4 C37 C39 H32 H33 CONECT C39 4 C37 C38 H34 H35 CONECT N11 3 C03 C12 H36 CONECT N23 3 C24 C02 H37 CONECT N30 3 C29 C31 H38 CONECT N36 3 C35 C37 H39 CONECT O01 1 C02 CONECT O21 2 C20 C13 CONECT O22 1 C12 CONECT O32 1 C31 CONECT O34 2 C33 H40 CONECT O40 1 C35 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C17 CONECT H4 1 C24 CONECT H5 1 C14 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 C03 CONECT H11 1 C04 CONECT H12 1 C04 CONECT H13 1 C05 CONECT H14 1 C06 CONECT H15 1 C06 CONECT H16 1 C07 CONECT H17 1 C07 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C16 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C33 CONECT H31 1 C37 CONECT H32 1 C38 CONECT H33 1 C38 CONECT H34 1 C39 CONECT H35 1 C39 CONECT H36 1 N11 CONECT H37 1 N23 CONECT H38 1 N30 CONECT H39 1 N36 CONECT H40 1 O34 END HET 0BO 80 HETNAM 0BO N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-4-(cyclopropylamino)-3 HETNAM 2 0BO -oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperi HETNAM 3 0BO din-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl] HETNAM 4 0BO -1-benzofuran-2-carboxamide FORMUL 0BO C30 H40 N4 O6 RESIDUE 0BP 20 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C12 3 C11 C7 H3 CONECT C11 3 C12 C10 H4 CONECT C10 3 C11 C9 H5 CONECT C9 3 C10 N8 H6 CONECT N8 2 C9 C7 CONECT C7 3 C2 C12 N8 CONECT C5 3 C4 C6 H7 CONECT C6 3 N1 C5 H8 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C10 CONECT H6 1 C9 CONECT H7 1 C5 CONECT H8 1 C6 END HET 0BP 20 HETNAM 0BP 2,2'-bipyridine FORMUL 0BP C10 H8 N2 RESIDUE 0BQ 22 CONECT N3 3 C2 N5 H1 CONECT C6 3 N5 N7 C9 CONECT C13 3 C12 C14 H2 CONECT C15 3 C14 C16 H3 CONECT O1 1 C2 CONECT C2 3 N3 O1 N7 CONECT N5 2 N3 C6 CONECT N7 3 C6 C2 H4 CONECT C9 3 C6 N10 N17 CONECT N10 3 C9 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C13 C11 H6 CONECT C14 3 C13 C15 H7 CONECT C16 3 C15 C11 N17 CONECT N17 2 C9 C16 CONECT H1 1 N3 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 N7 CONECT H5 1 N10 CONECT H6 1 C12 CONECT H7 1 C14 END HET 0BQ 22 HETNAM 0BQ 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3 HETNAM 2 0BQ -one FORMUL 0BQ C9 H7 N5 O1 RESIDUE 0BR 50 CONECT CAX 4 OAB H1 H2 H3 CONECT OAB 2 CAX CAV CONECT CAV 3 OAB CAS CAW CONECT CAS 3 CAV CAP H4 CONECT CAP 3 CAS CAR CAN CONECT CAW 3 CAV CAU H5 CONECT CAU 3 CAW CAR H6 CONECT CAR 3 CAP CAU NAD CONECT NAD 2 CAR CAT CONECT CAT 3 NAD CAQ H7 CONECT CAQ 3 CAT CAN H8 CONECT CAN 3 CAP CAQ CAL CONECT CAL 4 CAN OAA CAF H9 CONECT OAA 2 CAL H10 CONECT CAF 4 CAL CAG NAC H11 CONECT CAG 4 CAF CAE H12 H13 CONECT CAE 4 CAG CAI CAH H14 CONECT CAI 4 CAE CAK H15 H16 CONECT CAK 4 CAI NAC H17 H18 CONECT NAC 3 CAF CAK CAJ CONECT CAJ 4 NAC CAH H20 H21 CONECT CAH 4 CAE CAJ CAM H22 CONECT CAM 4 CAH CAO H23 H24 CONECT CAO 4 CAM H25 H26 H27 CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAS CONECT H5 1 CAW CONECT H6 1 CAU CONECT H7 1 CAT CONECT H8 1 CAQ CONECT H9 1 CAL CONECT H10 1 OAA CONECT H11 1 CAF CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 CAE CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 CAK CONECT H18 1 CAK CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAH CONECT H23 1 CAM CONECT H24 1 CAM CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAO END HET 0BR 50 HETNAM 0BR (4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-o HETNAM 2 0BR l FORMUL 0BR C20 H26 N2 O2 RESIDUE 0BS 47 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S22 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C23 CONECT C07 3 C06 C08 S22 CONECT C08 4 C07 N09 H082 H081 CONECT C10 3 C12 N09 O11 CONECT C12 4 C10 C13 H121 H122 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 O19 CONECT C16 3 C15 C20 O17 CONECT C18 4 O17 O19 H182 H181 CONECT C20 3 C16 C21 H201 CONECT C21 3 C13 C20 H211 CONECT C23 3 C06 C24 C28 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 H281 CONECT N01 3 C02 H012 H011 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT O11 1 C10 CONECT O17 2 C16 C18 CONECT O19 2 C15 C18 CONECT S22 2 C04 C07 CONECT H051 1 C05 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H012 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H011 1 N01 END HET 0BS 47 HETNAM 0BS 2-(1,3-benzodioxol-5-yl)-~{N}-[(5-carbamimidoyl-3-pheny HETNAM 2 0BS l-thiophen-2-yl)methyl]ethanamide FORMUL 0BS C21 H19 N3 O3 S RESIDUE 0BT 47 CONECT CAV 3 CAW CAU H1 CONECT CAW 3 CAV CAX H2 CONECT CAX 3 CAW I1 CAY CONECT I1 1 CAX CONECT CAY 3 CAX CAZ H3 CONECT CAZ 3 CAY CAU H4 CONECT CAU 3 CAV CAZ CAB CONECT CAB 4 CAU PAA OAH OAD CONECT PAA 4 CAB OBC OBA OBB CONECT OBC 2 PAA H5 CONECT OBA 1 PAA CONECT OBB 2 PAA H6 CONECT OAH 2 CAB CAG CONECT OAD 2 CAB CAC CONECT CAC 4 OAD CAE H7 H8 CONECT CAE 4 CAC OAF CAG H9 CONECT OAF 2 CAE CAJ CONECT CAG 4 OAH CAE CAI H10 CONECT CAI 4 CAG CAJ H11 H12 CONECT CAJ 4 OAF CAI N1 H13 CONECT N1 3 CAJ C6 C2 CONECT C6 3 N1 C5 H14 CONECT C5 3 C6 CAR C4 CONECT CAR 4 C5 H15 H16 H17 CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H18 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 CAV CONECT H2 1 CAW CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 OBC CONECT H6 1 OBB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 CAI CONECT H13 1 CAJ CONECT H14 1 C6 CONECT H15 1 CAR CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 N3 END HET 0BT 47 HETNAM 0BT 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene] HETNAM 2 0BT -beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H HETNAM 3 0BT ,3H)-dione FORMUL 0BT C17 H18 I1 N2 O8 P1 RESIDUE 0BU 92 CONECT OAA 1 CBP CONECT OAB 1 CBQ CONECT OAC 1 CBR CONECT OAD 2 SCI HOAD CONECT OAE 1 SCI CONECT OAF 1 SCJ CONECT OAG 1 SCJ CONECT OAH 1 SCK CONECT OAI 1 SCK CONECT OAJ 1 SCL CONECT OAK 2 SCL HOAK CONECT OAL 1 SCM CONECT OAM 1 SCM CONECT OAN 1 SCN CONECT OAO 2 SCN HOAO CONECT OAP 1 SCI CONECT OAQ 2 SCJ HOAQ CONECT OAR 2 SCK HOAR CONECT OAS 1 SCL CONECT OAT 2 SCM HOAT CONECT OAU 1 SCN CONECT CAV 3 CAX CAZ HAV CONECT CAW 3 CAY CBA HAW CONECT CAX 3 CAV CBS HAX CONECT CAY 3 CAW CBT HAY CONECT CAZ 3 CAV CBU HAZ CONECT CBA 3 CAW CBV HBA CONECT CBB 3 CBD CBY HBB CONECT CBC 3 CBE CBZ HBC CONECT CBD 3 CBB CCA HBD CONECT CBE 3 CBC CCB HBE CONECT CBF 3 CBS CBU HBF CONECT CBG 3 CBT CBV HBG CONECT CBH 3 CBW CCC HBH CONECT CBI 3 CBX CCD HBI CONECT CBJ 3 CBW CCE HBJ CONECT CBK 3 CBX CCF HBK CONECT NBL 3 CBP CBS HNBL CONECT NBM 3 CBP CBT HNBM CONECT NBN 3 CBQ CBY HNBN CONECT NBO 3 CBR CBZ HNBO CONECT CBP 3 OAA NBL NBM CONECT CBQ 3 OAB NBN CBU CONECT CBR 3 OAC NBO CBV CONECT CBS 3 CAX CBF NBL CONECT CBT 3 CAY CBG NBM CONECT CBU 3 CAZ CBF CBQ CONECT CBV 3 CBA CBG CBR CONECT CBW 3 CBH CBJ SCI CONECT CBX 3 CBI CBK SCJ CONECT CBY 3 CBB NBN CCG CONECT CBZ 3 CBC NBO CCH CONECT CCA 3 CBD CCE SCK CONECT CCB 3 CBE CCF SCL CONECT CCC 3 CBH CCG SCM CONECT CCD 3 CBI CCH SCN CONECT CCE 3 CBJ CCA CCG CONECT CCF 3 CBK CCB CCH CONECT CCG 3 CBY CCC CCE CONECT CCH 3 CBZ CCD CCF CONECT SCI 4 OAD OAE OAP CBW CONECT SCJ 4 OAF OAG OAQ CBX CONECT SCK 4 OAH OAI OAR CCA CONECT SCL 4 OAJ OAK OAS CCB CONECT SCM 4 OAL OAM OAT CCC CONECT SCN 4 OAN OAO OAU CCD CONECT HOAD 1 OAD CONECT HOAK 1 OAK CONECT HOAO 1 OAO CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HOAT 1 OAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HBE 1 CBE CONECT HBF 1 CBF CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBJ 1 CBJ CONECT HBK 1 CBK CONECT HNBL 1 NBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN CONECT HNBO 1 NBO END HET 0BU 92 HETSYN 0BU NF023 HETNAM 0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]ph HETNAM 2 0BU enyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-tr HETNAM 3 0BU isulfonic acid FORMUL 0BU C35 H26 N4 O21 S6 RESIDUE 0BV 29 CONECT OAA 1 CAB CONECT CAB 3 OAA CAL H1 CONECT CAL 4 CAB CAM H2 H3 CONECT CAM 3 CAL CAO CAK CONECT CAO 3 CAM CAH CAQ CONECT CAH 3 CAO CAD H4 CONECT CAD 3 CAH CAF H5 CONECT CAF 3 CAD CAJ H6 CONECT CAJ 3 CAF CAQ H7 CONECT CAQ 3 CAO CAJ CAP CONECT CAP 3 CAQ CAI CAN CONECT CAI 3 CAP CAE H8 CONECT CAE 3 CAI CAC H9 CONECT CAC 3 CAE CAG H10 CONECT CAG 3 CAC CAN H11 CONECT CAN 3 CAP CAG CAK CONECT CAK 3 CAM CAN H12 CONECT H1 1 CAB CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAH CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 CAJ CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAC CONECT H11 1 CAG CONECT H12 1 CAK END HET 0BV 29 HETSYN 0BV 9-ethylphenanthrene, oxidized and bound form HETNAM 0BV phenanthren-9-ylacetaldehyde FORMUL 0BV C16 H12 O RESIDUE 0BW 53 CONECT CAO 4 CAM NBB H1 H2 CONECT CAM 4 CAO NBA H3 H4 CONECT NBA 3 CAM CAC CAN CONECT CAC 4 NBA H6 H7 H8 CONECT CAN 4 NBA CAP H9 H10 CONECT CAP 4 CAN NBB H11 H12 CONECT NBB 3 CAO CAP CAZ CONECT CAZ 3 NBB CAJ CAY CONECT CAJ 3 CAZ CAI H13 CONECT CAI 3 CAJ CAX H14 CONECT CAX 3 CAI CAU CAL CONECT CAU 3 CAX OAE OAR CONECT OAE 1 CAU CONECT OAR 2 CAU CAA CONECT CAA 4 OAR H15 H16 H17 CONECT CAL 3 CAX CAY H18 CONECT CAY 3 CAZ CAL NAQ CONECT NAQ 3 CAY CAT H19 CONECT CAT 3 NAQ OAD CAW CONECT OAD 1 CAT CONECT CAW 3 CAT CAK CAH CONECT CAK 3 CAW CAV H20 CONECT CAH 3 CAW CAF H21 CONECT CAF 3 CAH CAG H22 CONECT CAG 3 CAF CAV H23 CONECT CAV 3 CAK CAG OAS CONECT OAS 2 CAV CAB CONECT CAB 4 OAS H24 H25 H26 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAM CONECT H4 1 CAM CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAL CONECT H19 1 NAQ CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAG CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAB END HET 0BW 53 HETNAM 0BW methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin HETNAM 2 0BW -1-yl)benzoate FORMUL 0BW C21 H25 N3 O4 RESIDUE 0BX 37 CONECT C06 3 C11 C05 C07 CONECT C11 3 C06 O22 O23 CONECT C05 3 C06 C10 H1 CONECT C10 3 C05 C09 H2 CONECT C09 3 C10 C08 N01 CONECT C08 3 C09 C07 H3 CONECT C07 3 C06 C08 H4 CONECT N01 3 C09 C12 H5 CONECT C12 3 N01 N03 N02 CONECT N03 2 C12 C15 CONECT C15 3 N03 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 N02 N04 CONECT N02 2 C12 C13 CONECT N04 3 C13 C16 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 H13 CONECT O22 2 C11 H14 CONECT O23 1 C11 CONECT H1 1 C05 CONECT H2 1 C10 CONECT H3 1 C08 CONECT H4 1 C07 CONECT H5 1 N01 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 N04 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 O22 END HET 0BX 37 HETNAM 0BX 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid FORMUL 0BX C17 H14 N4 O2 RESIDUE 0BY 37 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 CL2 CONECT O25 1 C11 CONECT O26 2 C11 H13 CONECT CL2 1 C21 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O26 END HET 0BY 37 HETNAM 0BY 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BY ic acid FORMUL 0BY C17 H13 Cl1 N4 O2 RESIDUE 0BZ 37 CONECT F24 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 F24 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0BZ 37 HETNAM 0BZ 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzo HETNAM 2 0BZ ic acid FORMUL 0BZ C17 H13 F1 N4 O2 RESIDUE 0C 35 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0C 35 HETNAM 0C L-CYTIDINE-5'-MONOPHOSPHATE FORMUL 0C C9 H14 N3 O8 P1 RESIDUE 0C0 47 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 3 C14 C23 C27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O28 O29 CONECT C23 3 C15 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 H16 CONECT C27 3 C15 C26 H17 CONECT O28 1 C22 CONECT O29 2 C22 H18 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 O29 END HET 0C0 47 HETNAM 0C0 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic HETNAM 2 0C0 acid FORMUL 0C0 C23 H18 N4 O2 RESIDUE 0C1 54 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C21 CONECT C9 3 C5 C13 C24 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C8 C22 H10 H11 CONECT C22 4 C21 O5 H12 H13 CONECT C23 4 S1 H14 H15 H16 CONECT C24 4 C9 N1 H17 H18 CONECT N1 3 C10 C14 C24 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H19 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C22 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C23 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 N3 CONECT H9 1 N2 END HET 0C1 54 HETNAM 0C1 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2- HETNAM 2 0C1 dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7 HETNAM 3 0C1 -carboxamide FORMUL 0C1 C24 H19 F2 N3 O5 S1 RESIDUE 0C2 57 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C10 H2 CONECT C3 3 C4 C12 H3 CONECT C4 3 C3 C13 H4 CONECT C5 3 C9 C12 H5 CONECT C6 3 C7 C10 C11 CONECT C7 3 C6 C14 C18 CONECT C8 3 C1 C11 C22 CONECT C9 3 C5 C13 C25 CONECT C10 3 C2 C6 N1 CONECT C11 3 C6 C8 O5 CONECT C12 3 C3 C5 F1 CONECT C13 3 C4 C9 F2 CONECT C14 3 C7 C20 N1 CONECT C15 3 C16 C17 H6 CONECT C16 3 C15 C18 H7 CONECT C17 3 C15 N2 H8 CONECT C18 3 C7 C16 C19 CONECT C19 3 C18 N2 O1 CONECT C20 3 C14 N3 O2 CONECT C21 4 C22 O5 H10 H11 CONECT C22 4 C8 C21 C23 H12 CONECT C23 4 C22 H13 H14 H15 CONECT C24 4 S1 H16 H17 H18 CONECT C25 4 C9 N1 H19 H20 CONECT N1 3 C10 C14 C25 CONECT N2 3 C17 C19 H9 CONECT N3 3 C20 S1 H21 CONECT O1 1 C19 CONECT O2 1 C20 CONECT O3 1 S1 CONECT O4 1 S1 CONECT O5 2 C11 C21 CONECT F1 1 C12 CONECT F2 1 C13 CONECT S1 4 C24 N3 O3 O4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 N3 CONECT H9 1 N2 END HET 0C2 57 HETNAM 0C2 (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl) HETNAM 2 0C2 -8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[ HETNAM 3 0C2 2,3-e]indole-7-carboxamide FORMUL 0C2 C25 H21 F2 N3 O5 S1 RESIDUE 0C3 40 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 F25 F26 F27 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT F25 1 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O23 END HET 0C3 40 HETNAM 0C3 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl) HETNAM 2 0C3 amino]benzoic acid FORMUL 0C3 C18 H13 F3 N4 O2 RESIDUE 0C4 37 CONECT BR2 1 C21 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 BR2 C16 C20 CONECT O25 2 C11 H13 CONECT O26 1 C11 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O25 END HET 0C4 37 HETNAM 0C4 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C4 c acid FORMUL 0C4 C17 H13 Br1 N4 O2 RESIDUE 0C5 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 O25 CONECT C03 3 C02 C04 C06 CONECT C04 3 C03 C05 H1 CONECT C05 3 C04 C08 H2 CONECT C06 3 C03 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 3 C05 C07 N09 CONECT N09 3 C08 C10 H5 CONECT C10 3 N09 N11 N24 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 C22 CONECT N13 3 C12 C14 H6 CONECT C14 3 N13 C15 C19 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C14 C18 C20 CONECT C20 2 C19 N21 CONECT N21 1 C20 CONECT C22 3 C12 C23 H11 CONECT C23 3 C22 N24 H12 CONECT N24 2 C10 C23 CONECT O25 2 C02 H13 CONECT H1 1 C04 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 N09 CONECT H6 1 N13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 O25 END HET 0C5 38 HETNAM 0C5 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoi HETNAM 2 0C5 c acid FORMUL 0C5 C18 H13 N5 O2 RESIDUE 0C6 37 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N25 CONECT C10 3 C09 C12 F11 CONECT C12 3 C10 N13 H6 CONECT N13 2 C12 C14 CONECT C14 3 N13 N15 N25 CONECT N15 3 C14 C16 H7 CONECT C16 3 N15 C17 C24 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 O21 O22 CONECT O21 2 C20 H10 CONECT O22 1 C20 CONECT C23 3 C19 C24 H11 CONECT C24 3 C16 C23 H12 CONECT N25 2 C09 C14 CONECT F11 1 C10 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C12 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 O21 CONECT H11 1 C23 CONECT H12 1 C24 END HET 0C6 37 HETNAM 0C6 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}am HETNAM 2 0C6 ino)benzoic acid FORMUL 0C6 C17 H12 Cl1 F1 N4 O2 RESIDUE 0C7 39 CONECT CL2 1 C02 CONECT C02 3 CL2 C03 C07 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C07 H4 CONECT C07 3 C02 C06 N08 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 C10 N26 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 N12 H7 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 N26 CONECT N14 3 C13 C15 H8 CONECT C15 3 N14 C16 C25 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 N20 N23 CONECT N20 3 C19 N21 H11 CONECT N21 2 N20 N22 CONECT N22 2 N21 N23 CONECT N23 2 C19 N22 CONECT C24 3 C18 C25 H12 CONECT C25 3 C15 C24 H13 CONECT N26 2 C09 C13 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 C24 CONECT H13 1 C25 END HET 0C7 39 HETNAM 0C7 N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl] HETNAM 2 0C7 pyrimidine-2,4-diamine FORMUL 0C7 C17 H13 Cl1 N8 RESIDUE 0C8 41 CONECT N01 2 C05 C06 CONECT N02 2 C06 C07 CONECT N03 3 C07 C09 H1 CONECT N04 3 C06 C16 H2 CONECT C05 3 N01 C08 H3 CONECT C06 3 N01 N02 N04 CONECT C07 3 N02 N03 C08 CONECT C08 3 C05 C07 H4 CONECT C09 3 N03 C10 C14 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C09 C13 O25 CONECT C15 4 O25 F26 F27 F28 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H11 CONECT C21 3 C16 C20 H12 CONECT C22 3 C19 O23 O24 CONECT O23 1 C22 CONECT O24 2 C22 H13 CONECT O25 2 C14 C15 CONECT F26 1 C15 CONECT F27 1 C15 CONECT F28 1 C15 CONECT H1 1 N03 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 O24 END HET 0C8 41 HETNAM 0C8 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl HETNAM 2 0C8 )amino]benzoic acid FORMUL 0C8 C18 H13 F3 N4 O3 RESIDUE 0C9 40 CONECT N01 3 C09 C12 H1 CONECT N02 2 C12 C13 CONECT N03 2 C12 C15 CONECT N04 3 C13 C16 H2 CONECT C05 3 C06 C10 H3 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H4 CONECT C08 3 C07 C09 H5 CONECT C09 3 N01 C08 C10 CONECT C10 3 C05 C09 H6 CONECT C11 3 C06 O25 O26 CONECT C12 3 N01 N02 N03 CONECT C13 3 N02 N04 C14 CONECT C14 3 C13 C15 H7 CONECT C15 3 N03 C14 H8 CONECT C16 3 N04 C17 C21 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 O23 O24 CONECT O23 2 C22 H13 CONECT O24 1 C22 CONECT O25 1 C11 CONECT O26 2 C11 H14 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C05 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C10 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 O26 END HET 0C9 40 HETNAM 0C9 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benz HETNAM 2 0C9 oic acid FORMUL 0C9 C18 H14 N4 O4 RESIDUE 0CA 74 CONECT C13 3 C14 C18 C35 CONECT C30 3 C31 C32 C29 CONECT C14 3 C13 C11 H1 CONECT C16 3 C21 N15 C17 CONECT C21 4 C16 C38 C39 H2 CONECT C22 3 C23 C25 C20 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 H4 CONECT C25 3 C22 C26 H5 CONECT C26 3 C25 C27 C31 CONECT C27 3 C24 C26 C28 CONECT C11 3 C14 C12 O10 CONECT N9 2 C7 H6 CONECT C2 4 C3 N1 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 4 C3 C5 O10 H13 CONECT C5 4 C4 C6 H14 H15 CONECT C6 4 C5 N1 H16 H17 CONECT C7 3 N9 N1 C8 CONECT C31 3 C30 C26 H19 CONECT C32 3 C30 N33 N34 CONECT N33 2 C32 H20 CONECT N34 3 C32 H21 H22 CONECT C29 3 C30 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C20 4 C22 N15 H25 H26 CONECT N15 3 C16 C20 C19 CONECT C38 4 C21 H27 H28 H29 CONECT C39 4 C21 H30 H31 H32 CONECT C17 3 C16 C18 H33 CONECT C18 3 C13 C17 C19 CONECT C35 3 C13 O36 O37 CONECT O36 2 C35 H34 CONECT O37 1 C35 CONECT C19 3 N15 C18 C12 CONECT C12 3 C11 C19 H35 CONECT O10 2 C11 C4 CONECT N1 3 C2 C6 C7 CONECT C8 4 C7 H37 H38 H39 CONECT H1 1 C14 CONECT H2 1 C21 CONECT H3 1 C23 CONECT H4 1 C24 CONECT H5 1 C25 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H19 1 C31 CONECT H20 1 N33 CONECT H21 1 N34 CONECT H22 1 N34 CONECT H23 1 C29 CONECT H24 1 C28 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C38 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C17 CONECT H34 1 O36 CONECT H35 1 C12 CONECT H37 1 C8 CONECT H38 1 C8 CONECT H39 1 C8 CONECT H6 1 N9 END HET 0CA 74 HETNAM 0CA 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)- HETNAM 2 0CA ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-ind HETNAM 3 0CA ole-4-carboxylic acid FORMUL 0CA C31 H35 N5 O3 RESIDUE 0CB 69 CONECT C13 3 C14 C6 H1 CONECT C14 3 C13 C15 H2 CONECT C16 3 C5 C15 H3 CONECT C22 3 C15 N26 N24 CONECT C1 3 C2 C6 H4 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H6 CONECT C5 3 C16 C4 C6 CONECT C6 3 C13 C1 C5 CONECT O36 1 S32 CONECT S32 4 O36 O38 C34 N30 CONECT O38 1 S32 CONECT C34 4 S32 C53 H7 H8 CONECT C53 3 C34 O57 O54 CONECT O57 2 C53 H9 CONECT O54 1 C53 CONECT N30 3 S32 C28 C40 CONECT C28 4 C3 N30 H10 H11 CONECT C15 3 C14 C16 C22 CONECT N26 3 C22 H12 H13 CONECT N24 2 C22 H14 CONECT C40 3 N30 C46 C42 CONECT C46 3 C40 C45 H15 CONECT C45 3 C46 C44 H16 CONECT C44 3 C45 C43 O59 CONECT C43 3 C44 C42 H17 CONECT C42 3 C40 C43 H18 CONECT O59 2 C44 C61 CONECT C61 4 O59 C67 C63 H19 CONECT C67 4 C61 C66 H20 H21 CONECT C66 4 C67 N65 H22 H23 CONECT N65 3 C66 C74 C64 CONECT C74 3 N65 C76 N82 CONECT C76 4 C74 H24 H25 H26 CONECT N82 2 C74 H27 CONECT C64 4 N65 C63 H28 H29 CONECT C63 4 C61 C64 H30 H31 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C16 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 O57 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 N26 CONECT H13 1 N26 CONECT H14 1 N24 CONECT H15 1 C46 CONECT H16 1 C45 CONECT H17 1 C43 CONECT H18 1 C42 CONECT H19 1 C61 CONECT H20 1 C67 CONECT H21 1 C67 CONECT H22 1 C66 CONECT H23 1 C66 CONECT H24 1 C76 CONECT H25 1 C76 CONECT H26 1 C76 CONECT H27 1 N82 CONECT H28 1 C64 CONECT H29 1 C64 CONECT H30 1 C63 CONECT H31 1 C63 END HET 0CB 69 HETNAM 0CB {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-e HETNAM 2 0CB thanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic HETNAM 3 0CB acid FORMUL 0CB C27 H31 N5 O5 S1 RESIDUE 0CC 59 CONECT CAA 3 CAB CAF H1 CONECT CAB 3 CAA CAC OAL CONECT CAC 4 CAB CAD CAM CAN CONECT CAD 4 CAC CAE CAG H2 CONECT CAE 4 CAD CAF CAJ CAK CONECT CAF 3 CAA CAE H3 CONECT CAG 4 CAD CAH H4 H5 CONECT CAH 4 CAG CAI H6 H7 CONECT CAI 4 CAH CAJ CAO CAX CONECT CAJ 4 CAE CAI CAQ H8 CONECT CAK 4 CAE H9 H10 H11 CONECT CAM 4 CAC H12 H13 H14 CONECT CAN 4 CAC H15 H16 H17 CONECT CAO 4 CAI CAP CAR CAZ CONECT CAP 4 CAO CAQ CAU CAV CONECT CAQ 4 CAJ CAP H18 H19 CONECT CAR 3 CAO CAS CBB CONECT CAS 3 CAR CAT H21 CONECT CAT 4 CAS CAU CAX CAY CONECT CAU 3 CAP CAT OAW CONECT CAV 4 CAP H23 H24 H25 CONECT CAX 4 CAI CAT H26 H27 CONECT CAY 4 CAT H28 H29 H30 CONECT CAZ 4 CAO OBA H31 H32 CONECT CBB 3 CAR OBA OBC CONECT OAL 1 CAB CONECT OAW 1 CAU CONECT OBA 2 CAZ CBB CONECT OBC 1 CBB CONECT H1 1 CAA CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H21 1 CAS CONECT H23 1 CAV CONECT H24 1 CAV CONECT H25 1 CAV CONECT H26 1 CAX CONECT H27 1 CAX CONECT H28 1 CAY CONECT H29 1 CAY CONECT H30 1 CAY CONECT H31 1 CAZ CONECT H32 1 CAZ END HET 0CC 59 HETNAM 0CC Andiconin D FORMUL 0CC C25 H30 O4 RESIDUE 0CE 62 CONECT C1 3 C2 C12 C19 CONECT N1 2 N2 C6 CONECT O1 1 C14 CONECT C2 3 C1 C3 N4 CONECT N2 3 N1 C7 C8 CONECT O2 2 C22 C26 CONECT C3 3 C2 C4 C10 CONECT N3 2 C13 C14 CONECT C4 3 C3 C5 C11 CONECT N4 3 C2 C15 C18 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 C9 CONECT C7 3 N2 C5 H7 CONECT C8 4 N2 H8 H8A H8B CONECT C9 4 C6 C10 H9 H9A CONECT C10 4 C3 C9 H10 H10A CONECT C11 3 C4 C12 C14 CONECT C12 3 C1 C11 C13 CONECT C13 3 N3 C12 H13 CONECT C14 3 O1 N3 C11 CONECT C15 4 N4 C16 C17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT C17 4 C15 H17 H17A H17B CONECT C18 3 N4 C19 C28 CONECT C19 3 C1 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 C27 CONECT C22 4 O2 C21 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 O2 C25 H26 H26A CONECT C27 3 C21 C28 H27 CONECT C28 3 C18 C27 H28 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 0CE 62 HETNAM 0CE 2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran HETNAM 2 0CE -2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[ HETNAM 3 0CE 3,4-c]carbazol-4-one FORMUL 0CE C28 H28 N4 O2 RESIDUE 0CG 18 CONECT O20 1 P17 CONECT P17 4 O20 O18 O19 O16 CONECT O18 2 P17 H1 CONECT O19 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O14 O15 O29 CONECT O14 1 P13 CONECT O15 2 P13 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 2 C28 C30 CONECT C30 2 C27 H6 CONECT H1 1 O18 CONECT H2 1 O19 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C30 END HET 0CG 18 HETNAM 0CG prop-2-yn-1-yl trihydrogen diphosphate FORMUL 0CG C3 H6 O7 P2 RESIDUE 0CH 26 CONECT O20 1 P17 CONECT P17 4 O20 O19 O18 O16 CONECT O19 2 P17 H1 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 4 C27 C13 H8 H9 CONECT C13 4 C30 O33 H10 H11 CONECT O33 2 C13 H12 CONECT H1 1 O19 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 O33 END HET 0CH 26 HETNAM 0CH 4-hydroxybutyl trihydrogen diphosphate FORMUL 0CH C4 H12 O8 P2 RESIDUE 0CI 45 CONECT C6 4 C7 N5 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C10 O11 H5 CONECT C10 4 C8 N5 H6 H7 CONECT C15 3 C14 C16 H8 CONECT C17 3 C16 C18 H9 CONECT C20 3 C21 C19 H10 CONECT C21 3 C20 C12 C16 CONECT C22 3 C14 N23 N28 CONECT C26 3 N24 O27 N28 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H14 H15 CONECT C3 3 C2 O4 N5 CONECT O4 1 C3 CONECT N5 3 C6 C10 C3 CONECT O11 2 C8 C12 CONECT C12 3 C21 O11 N13 CONECT N13 2 C12 C14 CONECT C14 3 C15 C22 N13 CONECT C16 3 C15 C17 C21 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT N23 2 C22 N24 CONECT N24 3 C26 N23 H18 CONECT O27 1 C26 CONECT N28 3 C22 C26 H19 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 N24 CONECT H19 1 N28 END HET 0CI 45 HETNAM 0CI 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin- HETNAM 2 0CI 3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL 0CI C18 H19 N5 O3 RESIDUE 0CJ 27 CONECT O25 1 C13 CONECT C13 3 O25 C22 C30 CONECT C22 4 C13 H1 H2 H3 CONECT C30 4 C13 C27 H4 H5 CONECT C27 4 C30 C28 H6 H7 CONECT C28 4 C27 O29 H8 H9 CONECT O29 2 C28 P13 CONECT P13 4 O29 O15 O14 O16 CONECT O15 2 P13 H10 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O20 O18 O19 CONECT O20 1 P17 CONECT O18 2 P17 H11 CONECT O19 2 P17 H12 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 O15 CONECT H11 1 O18 CONECT H12 1 O19 END HET 0CJ 27 HETNAM 0CJ 4-oxopentyl trihydrogen diphosphate FORMUL 0CJ C5 H12 O8 P2 RESIDUE 0CK 45 CONECT C7 3 N2 C9 C13 CONECT N2 3 C7 C8 C15 CONECT C8 3 N2 N3 H1 CONECT N3 2 C8 C9 CONECT C9 3 C7 N3 C5 CONECT C10 3 C11 C13 H2 CONECT C11 3 C10 N4 H3 CONECT N4 2 C11 C12 CONECT C12 3 N4 N5 N1 CONECT N5 2 C12 C13 CONECT C13 3 C7 C10 N5 CONECT N1 3 C12 H4 H5 CONECT C14 4 C15 C19 H6 H7 CONECT C15 4 N2 C14 C16 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C14 C18 H15 H16 CONECT C1 3 C2 C6 H17 CONECT C2 3 C1 C3 F1 CONECT C3 3 C2 C4 H18 CONECT C4 3 C3 C5 H19 CONECT C5 3 C9 C4 C6 CONECT C6 3 C1 C5 H20 CONECT F1 1 C2 CONECT H1 1 C8 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C1 CONECT H18 1 C3 CONECT H19 1 C4 CONECT H20 1 C6 END HET 0CK 45 HETNAM 0CK 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]pyr HETNAM 2 0CK imidin-2-amine FORMUL 0CK C19 H20 F1 N5 RESIDUE 0CL 11 CONECT CL1 1 C2 CONECT C2 4 CL1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 CL5 H4 H4A CONECT CL5 1 C4 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 END HET 0CL 11 HETNAM 0CL 1,3-dichloropropane FORMUL 0CL C3 H6 Cl2 RESIDUE 0CM 21 CONECT O12 2 P8 H1 CONECT P8 4 O12 O13 O9 O7 CONECT O13 1 P8 CONECT O9 2 P8 H2 CONECT O7 2 P8 P6 CONECT P6 4 O7 O10 O11 O5 CONECT O10 1 P6 CONECT O11 2 P6 H3 CONECT O5 2 P6 C4 CONECT C4 4 O5 C3 H4 H5 CONECT C3 2 C4 C2 CONECT C2 2 C3 C1 CONECT C1 4 C2 H6 H7 H8 CONECT H1 1 O12 CONECT H2 1 O9 CONECT H3 1 O11 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 END HET 0CM 21 HETNAM 0CM but-2-yn-1-yl trihydrogen diphosphate FORMUL 0CM C4 H8 O7 P2 RESIDUE 0CN 21 CONECT O15 2 P13 H1 CONECT P13 4 O15 O14 O16 O29 CONECT O14 1 P13 CONECT O16 2 P13 P17 CONECT P17 4 O16 O19 O18 O20 CONECT O19 1 P17 CONECT O18 2 P17 H2 CONECT O20 2 P17 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 3 C28 C30 H6 CONECT C30 2 C27 C13 CONECT C13 3 C30 H10 H11 CONECT H1 1 O15 CONECT H2 1 O18 CONECT H3 1 O20 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H10 1 C13 CONECT H11 1 C13 END HET 0CN 21 HETNAM 0CN buta-2,3-dien-1-yl trihydrogen diphosphate FORMUL 0CN C4 H8 O7 P2 RESIDUE 0CO 76 CONECT C5 3 C4 C10 C6 CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C10 O1 H1 CONECT C10 3 C5 C1 C19 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C14 C9 CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C14 C12 C17 C18 CONECT C12 4 C13 C11 H12 H12A CONECT C11 4 C12 C9 H11 H11A CONECT C9 4 C8 C11 H9 H9A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C19 3 C10 H19 H19A CONECT O3 2 C3 HO3 CONECT O1 2 C1 HO1 CONECT C20 4 C17 C22 O21 C21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C28 C24 H23 CONECT C28 4 C23 O21 H28 H28A CONECT O21 2 C20 C28 CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 O25 C27 CONECT C26 4 C25 H26 H26A H26B CONECT O25 2 C25 HO25 CONECT C27 4 C25 H27 H27A H27B CONECT C18 4 C13 H18 H18A H18B CONECT C21 4 C20 H21 H21A H21B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT HO25 1 O25 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 0CO 76 HETNAM 0CO (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methyl HETNAM 2 0CO propyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-di HETNAM 3 0CO ol FORMUL 0CO C28 H44 O4 RESIDUE 0CP 47 CONECT C1 4 O1 H1 H1A H1B CONECT N1 3 C16 C17 HN1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C14 CONECT N2 3 C17 C18 HN2 CONECT O2 2 C3 C4 CONECT C3 3 C2 O2 C11 CONECT O3 1 C17 CONECT C4 4 O2 C5 C9 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 C10 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C4 C8 C10 H9 CONECT C10 4 C6 C9 H10 H10A CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C2 C13 H14 CONECT C15 4 C12 C16 C18 H15 CONECT C16 4 N1 C15 H16 H16A CONECT C17 3 N1 N2 O3 CONECT C18 4 N2 C15 H18 H18A CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 END HET 0CP 47 HETNAM 0CP 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp HETNAM 2 0CP henyl}tetrahydropyrimidin-2(1H)-one FORMUL 0CP C18 H24 N2 O3 RESIDUE 0CR 177 CONECT N1 3 S1 HN1 HN1A CONECT N2 2 N3 C71 CONECT N3 2 N2 N4 CONECT C01 4 C02 C21 H01 H01A CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 O01 CONECT C05 3 C04 C06 O02 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 O04 CONECT C12 3 C11 C13 O05 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O07 CONECT C19 3 C18 C20 O08 CONECT C20 3 C19 C21 H20 CONECT C21 3 C01 C16 C20 CONECT C22 4 C23 C42 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O09 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 O03 CONECT C33 3 C32 C34 O11 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O06 CONECT C40 3 C39 C41 O12 CONECT C41 3 C40 C42 H41 CONECT C42 3 C22 C37 C41 CONECT C46 4 C47 O11 H46 H71 CONECT C47 4 C46 O01 H47 H721 CONECT C51 4 O03 H51 H51A H51B CONECT C52 4 C60 O12 H52 H73 CONECT C56 4 O09 H56 H56A H56B CONECT C57 4 O07 C70 H57 H57A CONECT C58 4 O02 C71 H58 H58A CONECT C59 4 O06 H59 H59A H59B CONECT C60 4 C52 O04 H60 H74 CONECT O01 2 C04 C47 CONECT O02 2 C05 C58 CONECT O03 2 C32 C51 CONECT O04 2 C11 C60 CONECT O05 2 C12 CT5 CONECT O06 2 C39 C59 CONECT O07 2 C18 C57 CONECT O08 2 C19 CT3 CONECT O09 2 C25 C56 CONECT O10 2 C26 C70 CONECT O11 2 C33 C46 CONECT O12 2 C40 C52 CONECT C61 3 C62 C67 S1 CONECT C62 3 C61 C64 H62 CONECT C64 3 C62 C65 H64 CONECT C65 3 C64 C66 C68 CONECT C66 3 C65 C67 H66 CONECT C67 3 C61 C66 H67 CONECT C68 4 C65 C69 H68 H68A CONECT C69 4 C68 N4 H69 H69A CONECT O13 1 S1 CONECT O14 1 S1 CONECT S1 4 N1 C61 O13 O14 CONECT C70 4 C57 O10 H70 H70A CONECT C71 3 N2 C58 C72 CONECT C72 3 C71 N4 H72 CONECT N4 3 N3 C69 C72 CONECT CT5 4 O05 CN5 HT5 HT5A CONECT CN5 3 CT5 CN6 NN7 CONECT CN6 3 CN5 NN9 HN6 CONECT NN7 2 CN5 NN8 CONECT NN8 2 NN7 NN9 CONECT NN9 3 CN6 NN8 CI5 CONECT CI5 4 NN9 CI6 HI5 HI5A CONECT CI6 4 CI5 CO5 HI6 HI6A CONECT CO5 3 CI6 O51 O52 CONECT O51 2 CO5 HO51 CONECT O52 1 CO5 CONECT CO3 3 O31 O32 CI4 CONECT O31 2 CO3 HO31 CONECT O32 1 CO3 CONECT CI3 4 CI4 NN6 HI3 HI3A CONECT CI4 4 CO3 CI3 HI4 HI4A CONECT NN4 2 NN5 CN3 CONECT NN5 2 NN4 NN6 CONECT NN6 3 CI3 NN5 CN4 CONECT CT3 4 O08 CN3 HT3 HT3A CONECT CN3 3 NN4 CT3 CN4 CONECT CN4 3 NN6 CN3 HN4 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H51B 1 C51 CONECT H52 1 C52 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H56B 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H72 1 C72 CONECT HT5 1 CT5 CONECT HT5A 1 CT5 CONECT HN6 1 CN6 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HO51 1 O51 CONECT HO31 1 O31 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI4A 1 CI4 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 CONECT HN4 1 CN4 CONECT H71 1 C46 CONECT H721 1 C47 CONECT H73 1 C52 CONECT H74 1 C60 END HET 0CR 177 HETSYN 0CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl HETSYN 2 0CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46 HETSYN 3 0CR -hexaoxad ecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~ HETSYN 4 0CR 34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentacont HETSYN 5 0CR a-1(42),2,5,7,13(54) ,14,16,19,21,23,26,28,34(47),35,37 HETSYN 6 0CR ,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1 HETSYN 7 0CR ,2,3-triazole-4,1-diyl)}dipropa noic acid HETNAM 0CR MoMo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b HETNAM 2 0CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr HETNAM 3 0CR iazol-1-y l)propanoic acid]-cryptophane-A FORMUL 0CR C74 H74 N10 O18 S1 RESIDUE 0CS 17 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT SG 3 CB OD1 OD2 CONECT OD1 1 SG CONECT OD2 2 SG OD3 CONECT OD3 2 OD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD3 1 OD3 CONECT HXT 1 OXT END HET 0CS 17 HETNAM 0CS 3-[(S)-HYDROPEROXYSULFINYL]-L-ALANINE FORMUL 0CS C3 H7 N O5 S RESIDUE 0CT 14 CONECT NAF 3 CAH NAE H1 CONECT CAH 3 NAF CAC CAI CONECT CAC 3 CAH CAA H2 CONECT CAA 3 CAC CAB H3 CONECT CAB 3 CAA CAD H4 CONECT CAD 3 CAB CAI H5 CONECT CAI 3 CAH CAD NAG CONECT NAG 2 CAI NAE CONECT NAE 2 NAF NAG CONECT H1 1 NAF CONECT H2 1 CAC CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAD END HET 0CT 14 HETNAM 0CT 1H-benzotriazole FORMUL 0CT C6 H5 N3 RESIDUE 0CU 14 CONECT CAK 3 NAG CAJ CAI CONECT NAG 3 CAK NAE H1 CONECT NAE 2 NAG NAF CONECT NAF 2 NAE CAJ CONECT CAJ 3 CAK NAF CAD CONECT CAD 3 CAJ CAH H2 CONECT CAH 3 CAD CLA CAC CONECT CLA 1 CAH CONECT CAC 3 CAH CAI H3 CONECT CAI 3 CAK CAC CLB CONECT CLB 1 CAI CONECT H1 1 NAG CONECT H2 1 CAD CONECT H3 1 CAC END HET 0CU 14 HETNAM 0CU 5,7-dichloro-1H-benzotriazole FORMUL 0CU C6 H3 Cl2 N3 RESIDUE 0CV 44 CONECT C11 3 C8 C16 H11 CONECT C20 3 C15 C16 H20 CONECT C8 3 C11 C10 C7 CONECT C9 3 C7 C13 C12 CONECT C15 3 C20 C10 C23 CONECT C10 3 C8 C15 N14 CONECT C7 3 C8 C9 N1 CONECT C16 3 C11 C20 O21 CONECT C13 3 C9 C19 N18 CONECT C12 3 C9 N17 N14 CONECT C2 4 C3 N1 H21 H22 CONECT C6 4 C5 N1 H62 H61 CONECT C3 4 C2 N4 H32 H31 CONECT C5 4 C6 N4 H51 H52 CONECT C23 4 C15 H233 H232 H231 CONECT C19 4 C13 H193 H191 H192 CONECT C22 4 O21 H221 H223 H222 CONECT N18 2 C13 N17 CONECT N17 3 C12 N18 H17 CONECT N14 2 C10 C12 CONECT N1 3 C7 C2 C6 CONECT N4 3 C3 C5 H1 CONECT O21 2 C16 C22 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H62 1 C6 CONECT H61 1 C6 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H233 1 C23 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H193 1 C19 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H223 1 C22 CONECT H222 1 C22 CONECT H17 1 N17 CONECT H1 1 N4 END HET 0CV 44 HETNAM 0CV 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3 HETNAM 2 0CV ,4-b]quinoline FORMUL 0CV C17 H21 N5 O1 RESIDUE 0CX 63 CONECT O4 1 C15 CONECT C15 3 O4 C16 C14 CONECT C16 4 C15 C24 C17 H1 CONECT C24 4 C16 H2 H3 H4 CONECT C17 4 C16 O5 C18 H5 CONECT O5 2 C17 H6 CONECT C18 4 C17 C19 H7 H8 CONECT C19 4 C18 C20 H9 H10 CONECT C20 4 C19 C21 H11 H12 CONECT C21 4 C20 C22 O1 H13 CONECT C22 4 C21 C23 H14 H15 CONECT C23 4 C22 H16 H17 H18 CONECT O1 2 C21 C1 CONECT C14 3 C15 C13 C3 CONECT C13 3 C14 C12 H20 CONECT C12 4 C13 C11 C4 H22 CONECT C11 4 C12 C10 C7 H23 CONECT C10 4 C11 C9 H24 H25 CONECT C9 4 C10 C8 O2 H26 CONECT C8 4 C9 C7 H27 H28 CONECT O2 2 C9 H29 CONECT C7 4 C11 C8 C6 H30 CONECT C6 3 C7 C5 H31 CONECT C5 3 C6 C4 H32 CONECT C4 4 C12 C5 C3 H33 CONECT C3 4 C14 C4 C2 H34 CONECT C2 4 C3 C1 H35 H36 CONECT C1 3 O1 C2 O3 CONECT O3 1 C1 CONECT H1 1 C16 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C24 CONECT H5 1 C17 CONECT H6 1 O5 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H20 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C9 CONECT H27 1 C8 CONECT H28 1 C8 CONECT H29 1 O2 CONECT H30 1 C7 CONECT H31 1 C6 CONECT H32 1 C5 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C2 CONECT H36 1 C2 END HET 0CX 63 HETNAM 0CX (2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-9-ethyl-2,13-dihy HETNAM 2 0CX droxy-14-methyl-2,3,3a,5a,5b,6,9,10,11,12,13,14,16a,16b HETNAM 3 0CX -tetradecahydro-1H-as-indaceno[3,2-d]oxacyclododecine-7 HETNAM 4 0CX ,15-dione FORMUL 0CX C24 H34 O5 RESIDUE 0CZ 33 CONECT CAM 3 CAI CAS H1 CONECT CAI 3 CAM CAQ H2 CONECT CAQ 3 CAI OAA CAJ CONECT OAA 2 CAQ H3 CONECT CAJ 3 CAQ CAN H4 CONECT CAN 3 CAJ CAS H5 CONECT CAS 3 CAM CAN CAW CONECT CAW 4 CAS CAU CAV CAT CONECT CAU 4 CAW FAD FAE FAC CONECT FAD 1 CAU CONECT FAE 1 CAU CONECT FAC 1 CAU CONECT CAV 4 CAW FAG FAH FAF CONECT FAG 1 CAV CONECT FAH 1 CAV CONECT FAF 1 CAV CONECT CAT 3 CAW CAO CAP CONECT CAO 3 CAT CAK H6 CONECT CAK 3 CAO CAR H7 CONECT CAR 3 CAK OAB CAL CONECT OAB 2 CAR H8 CONECT CAL 3 CAR CAP H9 CONECT CAP 3 CAT CAL H10 CONECT H1 1 CAM CONECT H2 1 CAI CONECT H3 1 OAA CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAO CONECT H7 1 CAK CONECT H8 1 OAB CONECT H9 1 CAL CONECT H10 1 CAP END HET 0CZ 33 HETSYN 0CZ BISPHENOL AF HETNAM 0CZ 4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol FORMUL 0CZ C15 H10 F6 O2 RESIDUE 0D1 28 CONECT CAI 3 CAE CAQ H1 CONECT CAE 3 CAI CAO H2 CONECT CAO 3 CAE OAA CAF CONECT OAA 2 CAO H3 CONECT CAF 3 CAO CAJ H4 CONECT CAJ 3 CAF CAQ H5 CONECT CAQ 3 CAI CAJ CAN CONECT CAN 3 CAQ CAM CAR CONECT CAM 3 CAN CLD CLC CONECT CLD 1 CAM CONECT CLC 1 CAM CONECT CAR 3 CAN CAK CAL CONECT CAK 3 CAR CAG H6 CONECT CAG 3 CAK CAP H7 CONECT CAP 3 CAG OAB CAH CONECT OAB 2 CAP H8 CONECT CAH 3 CAP CAL H9 CONECT CAL 3 CAR CAH H10 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 OAA CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAK CONECT H7 1 CAG CONECT H8 1 OAB CONECT H9 1 CAH CONECT H10 1 CAL END HET 0D1 28 HETNAM 0D1 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol FORMUL 0D1 C14 H10 Cl2 O2 RESIDUE 0D2 40 CONECT O20 1 C19 CONECT C19 3 O20 N16 C18 CONECT N16 3 C19 C15 H1 CONECT C18 4 C19 N17 C21 C5 CONECT N17 3 C18 C15 H2 CONECT C15 3 N16 N17 O14 CONECT O14 1 C15 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H3 CONECT C25 3 C26 C24 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C5 4 C18 N4 C1 C6 CONECT N4 3 C5 C3 H8 CONECT C3 3 N4 O13 N2 CONECT O13 1 C3 CONECT C1 3 C5 O12 N2 CONECT O12 1 C1 CONECT N2 3 C3 C1 H9 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C11 H13 CONECT C11 3 C6 C10 H14 CONECT H1 1 N16 CONECT H2 1 N17 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 N4 CONECT H9 1 N2 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 END HET 0D2 40 HETNAM 0D2 (4R,4'S)-4,4'-diphenyl-4,4'-biimidazolidine-2,2',5,5'-t HETNAM 2 0D2 etrone FORMUL 0D2 C18 H14 N4 O4 RESIDUE 0D3 43 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 C' H2 CONECT C3 4 C2 C1' H31 H32 CONECT C1' 3 C3 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C' 4 C2 S' H'1 H'2 CONECT S' 2 C' HS' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C4 HA2 HA3 CONECT C4 3 CA1 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 HN1 HN2 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H'1 1 C' CONECT H'2 1 C' CONECT HS' 1 S' CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0D3 43 HETNAM 0D3 N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinami HETNAM 2 0D3 de FORMUL 0D3 C15 H21 N3 O3 S1 RESIDUE 0D6 77 CONECT N1 3 C1 C2 C6 CONECT C1 3 N1 O1 N CONECT O1 1 C1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C11 4 C21 S1 H11 H12 CONECT C21 4 C11 C31 H211 H221 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0D6 77 HETSYN 0D6 APC3328 HETNAM 0D6 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2 HETNAM 2 0D6 ~-(piperazin-1-ylcarbonyl)-L-leucinamide FORMUL 0D6 C28 H40 N4 O4 S RESIDUE 0D8 14 CONECT OH 2 C8 H2 CONECT N3 3 CA3 H3 H1 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 CONECT H2 1 OH CONECT H1 1 N3 END HET 0D8 14 HETNAM 0D8 3-aminopropan-1-ol FORMUL 0D8 C3 H9 N O RESIDUE 0DA 36 CONECT C8A 3 N9A N7A H8A CONECT N9A 3 C8A C4A C1' CONECT C4A 3 N9A C5A N3A CONECT C5A 3 C4A N7A C6A CONECT N7A 2 C8A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 C5A N1A N6A CONECT N6A 3 C6A HN61 HN62 CONECT C4' 4 O4' C3' C5' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 N9A O4' C2' H1' CONECT O3' 2 C3' HO3' CONECT C5' 4 C4' O5' H5' H5'' CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP3 OP1 CONECT OP2 2 P H2P CONECT OP3 2 P HOP3 CONECT OP1 1 P CONECT H8A 1 C8A CONECT H2A 1 C2A CONECT HN61 1 N6A CONECT HN62 1 N6A CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H2P 1 OP2 CONECT HOP3 1 OP3 END HET 0DA 36 HETNAM 0DA 2'-DEOXY-L-RIBO-FURANOSYL ADENOSINE-5'-MONOPHOSPHATE FORMUL 0DA C10 H14 N5 O6 P1 RESIDUE 0DB 67 CONECT CA 4 CB1 CB2 CH2 HA1 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT CH2 4 CA CA1 HH21 HH22 CONECT CA1 4 CH2 CB11 CB21 C CONECT CB11 4 CA1 CG1 HB13 HB14 CONECT CB21 4 CA1 CG2 HB21 HB22 CONECT CG1 4 CB11 CG2 HG11 HG12 CONECT CG2 4 CB21 CG1 HG21 HG22 CONECT C 3 CA1 O N CONECT O 1 C CONECT N 3 C CA2 H CONECT CA2 4 N C1 CB HA CONECT C1 3 CA2 O1 OXT CONECT O1 1 C1 CONECT CB 4 CA2 CG3 HB2 HB3 CONECT CG3 3 CB CD1 CD2 CONECT CD1 3 CG3 NE1 HD1 CONECT CD2 3 CG3 CE21 CE3 CONECT NE1 3 CD1 CE21 HE11 CONECT CE21 3 CD2 NE1 CZ21 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ21 3 CE21 CH21 HZ21 CONECT CZ3 3 CE3 CH21 HZ3 CONECT CH21 3 CZ21 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT HA1 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 CONECT HH21 1 CH2 CONECT HH22 1 CH2 CONECT HB13 1 CB11 CONECT HB14 1 CB11 CONECT HB21 1 CB21 CONECT HB22 1 CB21 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT H 1 N CONECT HA 1 CA2 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE11 1 NE1 CONECT HE3 1 CE3 CONECT HZ21 1 CZ21 CONECT HZ3 1 CZ3 CONECT HH2 1 CH21 CONECT HXT 1 OXT END HET 0DB 67 HETSYN 0DB CCT HETNAM 0DB N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbony HETNAM 2 0DB l)-L-tryptophan FORMUL 0DB C28 H32 N2 O5 RESIDUE 0DC 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0DC 34 HETNAM 0DC 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE FORMUL 0DC C9 H14 N3 O7 P1 RESIDUE 0DF 28 CONECT O1 1 C3 CONECT C3 3 O1 N1 N2 CONECT N1 3 C3 C7 C2 CONECT C7 4 N1 H1 H2 H3 CONECT C2 3 N1 C6 C1 CONECT C6 3 C2 C5 H4 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 N3 H5 CONECT N3 2 C4 C1 CONECT C1 3 C2 N3 N2 CONECT N2 3 C3 C1 H6 CONECT C8 3 C5 C13 C9 CONECT C13 3 C8 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C12 C10 H9 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H11 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C4 CONECT H6 1 N2 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C9 END HET 0DF 28 HETNAM 0DF 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin- HETNAM 2 0DF 2-one FORMUL 0DF C13 H11 N3 O1 RESIDUE 0DG 37 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0DG 37 HETNAM 0DG 2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE FORMUL 0DG C10 H14 N5 O7 P1 RESIDUE 0DI 48 CONECT C1 4 N1 C2 H1 H1A CONECT F1 1 C19 CONECT N1 3 C1 C4 C14 CONECT O1 1 C5 CONECT CL1 1 C10 CONECT C2 4 C1 N2 H2 H2A CONECT F2 1 C16 CONECT N2 3 C2 C3 C5 CONECT O2 1 C14 CONECT C3 4 N2 C4 H3 H3A CONECT N3 3 C6 HN3 HN3A CONECT C4 4 N1 C3 H4 H4A CONECT C5 3 O1 N2 C6 CONECT C6 4 N3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 N1 O2 C15 CONECT C15 3 C14 C16 C20 CONECT C16 3 F2 C15 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 F1 C18 C20 CONECT C20 3 C15 C19 H20 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 END HET 0DI 48 HETNAM 0DI (2R)-2-amino-3-(3-chlorophenyl)-1-[4-(2,5-difluorobenzo HETNAM 2 0DI yl)piperazin-1-yl]propan-1-one FORMUL 0DI C20 H20 Cl1 F2 N3 O2 RESIDUE 0DJ 32 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 C3 C12 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 N9 CONECT N6 2 C1 C5 CONECT N7 3 C4 C8 C10 CONECT C8 3 N7 N9 O11 CONECT N9 3 C5 C8 H3 CONECT C10 4 N7 H4 H5 H6 CONECT O11 1 C8 CONECT C12 3 C2 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H10 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 H11 H12 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 N9 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 N20 CONECT H12 1 N20 END HET 0DJ 32 HETNAM 0DJ 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin- HETNAM 2 0DJ 6-yl)benzamide FORMUL 0DJ C14 H12 N4 O2 RESIDUE 0DN 30 CONECT O4 1 C6 CONECT C6 3 O4 N2 N1 CONECT N2 3 C6 C7 H1 CONECT C7 3 N2 O3 C8 CONECT O3 1 C7 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H2 H3 H4 CONECT C9 3 C8 N1 H5 CONECT N1 3 C6 C9 C4 CONECT C4 4 N1 C3 O1 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C2 4 C3 O2 C1 H9 CONECT O2 2 C2 H10 CONECT O1 2 C4 C1 CONECT C1 4 C2 O1 C5 H11 CONECT C5 4 C1 F1 H12 H13 CONECT F1 1 C5 CONECT H1 1 N2 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C4 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 O2 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 END HET 0DN 30 HETNAM 0DN 5'-deoxy-5'-fluorothymidine FORMUL 0DN C10 H13 F1 N2 O4 RESIDUE 0DO 92 CONECT C1 3 C2 O1 N CONECT C2 4 C1 O1' H21 H22 CONECT C1' 3 C2' C6' O1' CONECT C2' 3 C1' C3' CM2 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' CM6 CONECT CM2 4 C2' HM21 HM22 HM23 CONECT CM6 4 C6' HM61 HM62 HM63 CONECT O1 1 C1 CONECT O1' 2 C2 C1' CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 4 CA OXT CM HC CONECT OXT 2 C HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C N1 HM2 HM3 CONECT N1 3 CM C21 C6 CONECT C21 4 N1 C3 C7 H2 CONECT C3 4 C21 C4 H31 H32 CONECT C4 4 C3 C5 S H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C7 3 C21 O N2 CONECT O 1 C7 CONECT N11 2 C22 C61 CONECT C22 3 N11 C31 H23 CONECT C31 3 C22 C41 H3 CONECT C41 3 C31 C51 S CONECT C51 3 C41 C61 H5 CONECT C61 3 N11 C51 H6 CONECT S 4 C4 C41 O1S O2S CONECT O1S 1 S CONECT O2S 1 S CONECT N2 3 C7 C1'1 HN CONECT C1'1 4 N2 C2'1 C3'1 C4'1 CONECT C2'1 4 C1'1 H2'1 H2'2 H2'3 CONECT C3'1 4 C1'1 H3'1 H3'2 H3'3 CONECT C4'1 4 C1'1 H4'1 H4'2 H4'3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM63 1 CM6 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H2 1 C21 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H23 1 C22 CONECT H3 1 C31 CONECT H5 1 C51 CONECT H6 1 C61 CONECT HN 1 N2 CONECT H2'1 1 C2'1 CONECT H2'2 1 C2'1 CONECT H2'3 1 C2'1 CONECT H3'1 1 C3'1 CONECT H3'2 1 C3'1 CONECT H3'3 1 C3'1 CONECT H4'1 1 C4'1 CONECT H4'2 1 C4'1 CONECT H4'3 1 C4'1 END HET 0DO 92 HETNAM 0DO (2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenox HETNAM 2 0DO y)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-y HETNAM 3 0DO lsulfonyl)piperidine-2-carboxamide FORMUL 0DO C35 H46 N4 O6 S1 RESIDUE 0DQ 19 CONECT N25 3 C26 H25 H2 CONECT C26 3 N25 C27 S30 CONECT C27 3 C26 N28 C31 CONECT N28 2 C27 N29 CONECT N29 2 N28 S30 CONECT S30 2 C26 N29 CONECT C31 3 C27 C32 C36 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H27 CONECT C34 3 C33 C35 H28 CONECT C35 3 C34 C36 H29 CONECT C36 3 C31 C35 H30 CONECT H25 1 N25 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H2 1 N25 END HET 0DQ 19 HETNAM 0DQ 4-phenyl-1,2,3-thiadiazol-5-amine FORMUL 0DQ C8 H7 N3 S RESIDUE 0DS 68 CONECT C11 4 C21 C2 H12 H13 CONECT C21 3 C11 O21 N3 CONECT O21 1 C21 CONECT N3 3 C21 O3 HN CONECT O3 2 N3 HO CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C11 C1 C3 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C6 CB1 HA1 CONECT C6 3 CA1 O2 N2 CONECT O2 1 C6 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N2 3 C6 HN1 HN2 CONECT H12 1 C11 CONECT H13 1 C11 CONECT HN 1 N3 CONECT HO 1 O3 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N2 CONECT HN2 1 N2 END HET 0DS 68 HETSYN 0DS ICI U24522 HETNAM 0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentano HETNAM 2 0DS yl}-L-leucyl-L-phenylalaninamide FORMUL 0DS C23 H36 N4 O5 RESIDUE 0DT 36 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 END HET 0DT 36 HETNAM 0DT 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 0DT C10 H15 N2 O8 P1 RESIDUE 0DU 54 CONECT C10 3 C09 C11 C31 CONECT C13 3 C12 C14 C30 CONECT C15 4 C14 N16 C27 H15 CONECT C17 3 N16 O18 C19 CONECT C20 3 C22 C19 CL1 CONECT C22 3 C20 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C01 4 C02 H01 H01A H01B CONECT C02 3 C01 C03 N34 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 4 C04 F06 F07 F08 CONECT F06 1 C05 CONECT F07 1 C05 CONECT F08 1 C05 CONECT C09 3 C10 C04 C32 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 4 C13 C15 H14 H14A CONECT N16 3 C15 C17 HN16 CONECT O18 1 C17 CONECT C19 3 C17 C20 C25 CONECT CL1 1 C20 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C19 CL2 CONECT CL2 1 C25 CONECT C27 3 C15 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 HO29 CONECT C30 3 C13 C31 H30 CONECT C31 3 C10 C30 H31 CONECT C32 3 C09 O33 N34 CONECT O33 1 C32 CONECT N34 3 C02 C32 C35 CONECT C35 4 N34 H35 H35A H35B CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H03 1 C03 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT HO29 1 O29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 END HET 0DU 54 HETNAM 0DU N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(triflu HETNAM 2 0DU oromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine FORMUL 0DU C24 H19 Cl2 F3 N2 O4 RESIDUE 0DV 76 CONECT CAQ 4 CAP H1 H2 H3 CONECT CAP 4 CAQ CAR CAN H4 CONECT CAR 4 CAP H5 H6 H7 CONECT CAN 3 CAP CAF CAM CONECT CAF 3 CAN CAE CAG CONECT CAM 4 CAN CAL H8 H9 CONECT CAL 4 CAM CAE H10 H11 CONECT CAE 4 CAF CAL CAO CAD CONECT CAO 4 CAE H12 H13 H14 CONECT CAD 3 CAE CAC H15 CONECT CAC 3 CAD CAK CAB CONECT CAK 4 CAC CAV CAJ H16 CONECT CAV 4 CAK OBH H17 H18 CONECT OBH 2 CAV H19 CONECT CAJ 4 CAK CAI H20 H21 CONECT CAI 4 CAJ CAB H22 H23 CONECT CAB 4 CAC CAI CAA H24 CONECT CAA 4 CAB CAS CAH H25 CONECT CAS 4 CAA H26 H27 H28 CONECT CAH 4 CAA OAU CAG H29 CONECT OAU 2 CAH H30 CONECT CAG 4 CAF CAH O1 H31 CONECT O1 2 CAG C1 CONECT C1 4 O1 O5 C2 H32 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H33 CONECT C6 4 C5 O6 H34 H35 CONECT O6 2 C6 H36 CONECT C4 4 C5 O4 C3 H37 CONECT O4 2 C4 H38 CONECT C3 4 C4 O3 C2 H39 CONECT O3 2 C3 H40 CONECT C2 4 C1 C3 O2 H41 CONECT O2 2 C2 H42 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAP CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAR CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAD CONECT H16 1 CAK CONECT H17 1 CAV CONECT H18 1 CAV CONECT H19 1 OBH CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAI CONECT H23 1 CAI CONECT H24 1 CAB CONECT H25 1 CAA CONECT H26 1 CAS CONECT H27 1 CAS CONECT H28 1 CAS CONECT H29 1 CAH CONECT H30 1 OAU CONECT H31 1 CAG CONECT H32 1 C1 CONECT H33 1 C5 CONECT H34 1 C6 CONECT H35 1 C6 CONECT H36 1 O6 CONECT H37 1 C4 CONECT H38 1 O4 CONECT H39 1 C3 CONECT H40 1 O3 CONECT H41 1 C2 CONECT H42 1 O2 END HET 0DV 76 HETSYN 0DV Fusicoccin H HETNAM 0DV (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(hydroxymethyl)- HETNAM 2 0DV 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d HETNAM 3 0DV ecahydrod icyclopenta[a,d][8]annulen-4-yl alpha-D-gulop HETNAM 4 0DV yranoside FORMUL 0DV C26 H42 O8 RESIDUE 0DX 126 CONECT CAA 4 NCA HAA HAAA HAAB CONECT CAB 4 NCB HAB HABA HABB CONECT OAE 1 CBQ CONECT OAF 1 CBR CONECT OAG 1 CBS CONECT OAH 1 CBT CONECT CAI 3 CBP CBU HAI CONECT CAJ 3 CBO CBV HAJ CONECT CAK 4 CAO CAQ HAK HAKA CONECT CAL 4 CAP CAR HAL HALA CONECT CAM 4 CAS CBK HAM HAMA CONECT CAN 4 CAT CBL HAN HANA CONECT CAO 4 CAK NBM HAO HAOA CONECT CAP 4 CAL NBN HAP HAPA CONECT CAQ 4 CAK NCE HAQ HAQA CONECT CAR 4 CAL NCF HAR HARA CONECT CAS 4 CAM NCG HAS HASA CONECT CAT 4 CAN NCH HAT HATA CONECT CAU 4 CBC NCA HAU HAUA CONECT CAV 4 CBD NCA HAV HAVA CONECT CAW 4 CBE NCB HAW HAWA CONECT CAX 4 CBF NCB HAX HAXA CONECT CAY 4 CBG OCC HAY HAYA CONECT CAZ 4 CBH OCC HAZ HAZA CONECT CBA 4 CBI OCD HBA HBAA CONECT CBB 4 CBJ OCD HBB HBBA CONECT CBC 4 CAU NCE HBC HBCA CONECT CBD 4 CAV NCE HBD HBDA CONECT CBE 4 CAW NCF HBE HBEA CONECT CBF 4 CAX NCF HBF HBFA CONECT CBG 4 CAY NCG HBG HBGA CONECT CBH 4 CAZ NCG HBH HBHA CONECT CBI 4 CBA NCH HBI HBIA CONECT CBJ 4 CBB NCH HBJ HBJA CONECT CBK 4 CAM NCI HBK HBKA CONECT CBL 4 CAN NCJ HBL HBLA CONECT NBM 3 CAO CBO HNBM CONECT NBN 3 CAP CBP HNBN CONECT CBO 3 CAJ NBM CBW CONECT CBP 3 CAI NBN CBX CONECT CBQ 3 OAE CBU NCI CONECT CBR 3 OAF CBV NCJ CONECT CBS 3 OAG CBW NCI CONECT CBT 3 OAH CBX NCJ CONECT CBU 3 CAI CBQ CBY CONECT CBV 3 CAJ CBR CBZ CONECT CBW 3 CBO CBS CBY CONECT CBX 3 CBP CBT CBZ CONECT CBY 3 CBU CBW CBZ CONECT CBZ 3 CBV CBX CBY CONECT NCA 3 CAA CAU CAV CONECT NCB 3 CAB CAW CAX CONECT OCC 2 CAY CAZ CONECT OCD 2 CBA CBB CONECT NCE 3 CAQ CBC CBD CONECT NCF 3 CAR CBE CBF CONECT NCG 3 CAS CBG CBH CONECT NCH 3 CAT CBI CBJ CONECT NCI 3 CBK CBQ CBS CONECT NCJ 3 CBL CBR CBT CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HNBM 1 NBM CONECT HNBN 1 NBN END HET 0DX 126 HETNAM 0DX 4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bi HETNAM 2 0DX s[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthrolin HETNAM 3 0DX e-1,3,6,8(2H,7H)-tetrone FORMUL 0DX C44 H66 N10 O6 RESIDUE 0DY 55 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 OD1 ND2 CONECT OD1 1 CG1 CONECT ND2 3 CG1 HD24 HD25 CONECT N2 3 C2 CB2 HN1 CONECT CB2 4 N2 CG2 HB11 HB22 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD14 CONECT CE1 3 CD11 CZ HC11 CONECT CD21 3 CG2 CE2 HC21 CONECT CE2 3 CD21 CZ NE2 CONECT CZ 3 CE1 CE2 HCZ1 CONECT NE2 3 CE2 HE21 HE22 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD24 1 ND2 CONECT HD25 1 ND2 CONECT HN1 1 N2 CONECT HB11 1 CB2 CONECT HB22 1 CB2 CONECT HD14 1 CD11 CONECT HC11 1 CE1 CONECT HC21 1 CD21 CONECT HCZ1 1 CZ CONECT HE21 1 NE2 CONECT HE22 1 NE2 END HET 0DY 55 HETSYN 0DY HONH-iBM-Asn-NHBn(m-NH2) HETNAM 0DY N~1~-(3-aminobenzyl)-N~2~-[(2R)-2-(hydroxycarbamoyl)-4- HETNAM 2 0DY methylpentanoyl]-L-aspartamide FORMUL 0DY C18 H27 N5 O5 RESIDUE 0E0 39 CONECT C1 3 N2 C7 C16 CONECT N2 3 C1 C3 H20 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 3 C3 C6 C20 CONECT C6 3 C5 C7 C17 CONECT C7 3 C1 C6 C8 CONECT C8 4 C7 O9 H2 H3 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 C16 H4 CONECT C11 4 C10 C12 C13 C15 CONECT C12 4 C11 H5 H6 H7 CONECT C13 4 C11 O14 H8 H9 CONECT O14 2 C13 H10 CONECT C15 4 C11 H11 H12 H13 CONECT C16 4 C1 C10 H14 H15 CONECT C17 3 C6 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C5 C19 H19 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 O14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 N2 END HET 0E0 39 HETNAM 0E0 (3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahyd HETNAM 2 0E0 ro-6H-pyrano[4,3-c]isoquinolin-6-one FORMUL 0E0 C16 H19 N1 O3 RESIDUE 0E1 30 CONECT C1 3 C2 C4 C8 CONECT C2 2 C1 N3 CONECT N3 1 C2 CONECT C4 3 C1 C5 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N7 C16 CONECT N7 2 C6 C8 CONECT C8 3 C1 N7 O9 CONECT O9 2 C8 H2 CONECT C10 4 C5 O11 H3 H4 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 C16 H5 CONECT C13 4 C12 C14 C15 H6 CONECT C14 4 C13 H7 H8 H9 CONECT C15 4 C13 H10 H11 H12 CONECT C16 4 C6 C12 H13 H14 CONECT H1 1 C4 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H2 1 O9 END HET 0E1 30 HETNAM 0E1 (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4, HETNAM 2 0E1 3-b]pyridine-3-carbonitrile FORMUL 0E1 C12 H14 N2 O2 RESIDUE 0E5 23 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 CA O3 CONECT C4 4 C3 H6 H7 H8 CONECT N 3 CA H H2 CONECT CA 4 C3 N C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N CONECT O3 2 C3 H9 CONECT H9 1 O3 END HET 0E5 23 HETNAM 0E5 (2S,3R)-2-azanyl-3-methyl-3-oxidanyl-pentanoic acid FORMUL 0E5 C6 H13 N O3 RESIDUE 0E6 69 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N3 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C21 3 O21 C31 C11 CONECT O21 1 C21 CONECT C31 4 C21 N3 C41 H3 CONECT N3 3 C C31 HN32 CONECT C41 4 C31 O' H411 H42 CONECT O' 2 C41 C' CONECT C' 4 O' C1' H'1 H'2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C11 4 C21 CL H11 H12 CONECT CL 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H3 1 C31 CONECT HN32 1 N3 CONECT H411 1 C41 CONECT H42 1 C41 CONECT H'1 1 C' CONECT H'2 1 C' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H11 1 C11 CONECT H12 1 C11 END HET 0E6 69 HETSYN 0E6 benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone HETNAM 0E6 amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-( HETNAM 2 0E6 benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl] HETNAM 3 0E6 amino}met haniminium FORMUL 0E6 C25 H33 Cl N5 O5 RESIDUE 0E7 78 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA CD HB1 HB2 CONECT CD 4 CB NE HD1 HD2 CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB1 HA CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG HB21 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD11 CONECT CD2 3 CG CE2 HD21 CONECT CE1 3 CD1 CZ1 HE1 CONECT CE2 3 CD2 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG2 OG1 HB CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT OG1 2 CB2 HG1 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB3 HA4 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG1 HBC1 HBC2 CONECT CG1 3 CB3 CD11 CD21 CONECT CD11 3 CG1 CE11 HD12 CONECT CD21 3 CG1 CE21 HD22 CONECT CE11 3 CD11 CZ2 HE11 CONECT CE21 3 CD21 CZ2 HE21 CONECT CZ2 3 CE11 CE21 HZ1 CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD CONECT HD2 1 CD CONECT HNE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB 1 CB2 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG1 1 OG1 CONECT HN2 1 N2 CONECT HA4 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD12 1 CD11 CONECT HD22 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ2 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM END HET 0E7 78 HETSYN 0E7 BMS-183507 HETNAM 0E7 methyl N-(4-carbamimidamidobutanoyl)-L-phenylalanyl-L-a HETNAM 2 0E7 llothreonyl-L-phenylalaninate FORMUL 0E7 C28 H38 N6 O6 RESIDUE 0E8 84 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 4 O CA C21 HC CONECT O 2 C4 HO CONECT CA 4 C4 N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C21 C31 HN1 CONECT C21 4 C4 N1 H221 H231 CONECT C31 4 N1 C5 H321 H331 CONECT C5 4 C31 O3 CA1 HC1 CONECT O3 2 C5 HO1 CONECT CA1 4 C5 N2 CB1 HA1 CONECT N2 3 CA1 C6 H1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT O11 1 C6 CONECT C6 3 N2 O11 O21 CONECT O21 2 C6 CT1 CONECT CT1 4 O21 C11 C22 C32 CONECT C11 4 CT1 H111 H121 H131 CONECT C22 4 CT1 H211 H222 H232 CONECT C32 4 CT1 H311 H322 H332 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HC 1 C4 CONECT HO 1 O CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN1 1 N1 CONECT H221 1 C21 CONECT H231 1 C21 CONECT H321 1 C31 CONECT H331 1 C31 CONECT HC1 1 C5 CONECT HO1 1 O3 CONECT HA1 1 CA1 CONECT H1 1 N2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H111 1 C11 CONECT H121 1 C11 CONECT H131 1 C11 CONECT H211 1 C22 CONECT H222 1 C22 CONECT H232 1 C22 CONECT H311 1 C32 CONECT H322 1 C32 CONECT H332 1 C32 END HET 0E8 84 HETSYN 0E8 BMS-182193 HETNAM 0E8 di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutan HETNAM 2 0E8 e-4,2-diyl]}biscarbamate FORMUL 0E8 C30 H45 N3 O6 RESIDUE 0E9 106 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C11 4 C21 C1A H11 H12 CONECT C21 4 C11 N2 C31 H2 CONECT N2 3 C C21 HN22 CONECT C31 4 C21 O3 C41 H3 CONECT O3 2 C31 HO3 CONECT C41 4 C31 N4 C51 H4 CONECT N4 3 C41 C9 HN42 CONECT C51 4 C41 C1B H511 H52 CONECT C1A 3 C11 C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1B 3 C51 C2B C6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C4B C6B H5B CONECT C6B 3 C1B C5B H6B CONECT N1 3 CA1 C12 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 N4 CA1 O4 CONECT O4 1 C9 CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG14 HG15 HG16 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT C12 3 N1 O11 O21 CONECT O11 1 C12 CONECT O21 2 C12 C22 CONECT C22 4 O21 C32 H211 H221 CONECT C32 3 C22 C42 C81 CONECT C42 3 C32 C52 H411 CONECT C52 3 C42 C61 H512 CONECT C61 3 C52 C71 H611 CONECT C71 3 C61 C81 H711 CONECT C81 3 C32 C71 H811 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H2 1 C21 CONECT HN22 1 N2 CONECT H3 1 C31 CONECT HO3 1 O3 CONECT H4 1 C41 CONECT HN42 1 N4 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H411 1 C42 CONECT H512 1 C52 CONECT H611 1 C61 CONECT H711 1 C71 CONECT H811 1 C81 END HET 0E9 106 HETSYN 0E9 A-74704 HETNAM 0E9 benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1- HETNAM 2 0E9 methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-tria HETNAM 3 0E9 zatridec-1-yl]carbamate FORMUL 0E9 C43 H52 N4 O7 RESIDUE 0EA 29 CONECT O1 2 C5 H21 CONECT C5 3 O1 C6 C7 CONECT C6 3 C5 C10 H9 CONECT C7 3 C5 O5 C8 CONECT O5 2 C7 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C6 C9 C11 CONECT C11 4 C10 O8 CA H13 CONECT O8 2 C11 H14 CONECT CA 4 C11 N C HA CONECT N 3 CA C13 H CONECT C13 4 N H18 H19 H20 CONECT C 3 CA O OXT CONECT O 1 C CONECT H9 1 C6 CONECT H10 1 O5 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C11 CONECT H14 1 O8 CONECT HA 1 CA CONECT H 1 N CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 O1 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0EA 29 HETNAM 0EA (betaR)-beta,3-dihydroxy-N-methyl-L-tyrosine FORMUL 0EA C10 H13 N O5 RESIDUE 0EC 40 CONECT C1 3 N2 N6 N11 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 N5 N6 CONECT N5 3 C5 HN5 HN5A CONECT N6 2 C1 C5 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 O8 C9 CONECT O8 2 C8 C8A CONECT C9 3 C8 O9 C10 CONECT O9 2 C9 C9A CONECT C10 3 C4 C9 H10 CONECT N11 3 C1 C12 C16 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 N11 C15 H16 H16A CONECT C8A 4 O8 H8A H8AA H8AB CONECT C9A 4 O9 H9A H9AA H9AB CONECT H7 1 C7 CONECT H10 1 C10 CONECT HN14 1 N14 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT HN5A 1 N5 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H8A 1 C8A CONECT H8AA 1 C8A CONECT H8AB 1 C8A CONECT H9A 1 C9A CONECT H9AA 1 C9A CONECT H9AB 1 C9A END HET 0EC 40 HETNAM 0EC 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine FORMUL 0EC C14 H19 N5 O2 RESIDUE 0ED 92 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD N1 HG1 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 CG CA1 H1 CONECT CA1 4 N1 C CB1 HA CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N2 3 C CA2 H2 CONECT CA2 4 N2 C9 CB2 HA3 CONECT C9 3 CA2 O3 N2' CONECT O3 1 C9 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 3 CB2 CD11 CD21 CONECT CD11 3 CG2 CE1 HD1 CONECT CD21 3 CG2 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT O11 2 C21 C61 CONECT C21 4 O11 C31 H211 H221 CONECT C31 4 C21 N4 H31 H32 CONECT N4 3 C31 C51 C1' CONECT C51 4 N4 C61 H511 H52 CONECT C61 4 O11 C51 H611 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C9 C2' HN21 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT H211 1 C21 CONECT H221 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H511 1 C51 CONECT H52 1 C51 CONECT H611 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' END HET 0ED 92 HETNAM 0ED N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl] HETNAM 2 0ED -L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide FORMUL 0ED C33 H47 N5 O7 RESIDUE 0EF 64 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 H1 CONECT CA2 4 N2 CB2 NHO HA2 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 3 CB2 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT NHO 3 CA2 C6 HN CONECT C6 3 NHO O4 OXT CONECT O4 1 C6 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HN 1 NHO CONECT HXT 1 OXT END HET 0EF 64 HETSYN 0EF N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BE HETSYN 2 0EF NZOYL HYDROXYLAMINE HETNAM 0EF N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamin HETNAM 2 0EF o)-2-phenylethyl]-L-prolinamide FORMUL 0EF C22 H32 N4 O6 RESIDUE 0EG 59 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB21 HB31 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG1 CG2 HB CONECT CG1 4 CB2 HG11 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT B 3 CA2 O11 O21 CONECT O11 2 B HO1 CONECT O21 2 B HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HO1 1 O11 CONECT HO2 1 O21 END HET 0EG 59 HETSYN 0EG N-tert-butyloxycarbonylalanylprolylvaline boronic acid HETNAM 0EG N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxybo HETNAM 2 0EG ranyl)-2-methylpropyl]-L-prolinamide FORMUL 0EG C17 H32 B N3 O6 RESIDUE 0EH 34 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CAA CAB N CONECT CAA 4 CA H1 H3 H4 CONECT CAB 4 CA CAO H5 H6 CONECT N 3 CA H H2 CONECT CAO 4 CAB CAP H10 H11 CONECT CAP 4 CAO CAQ H12 H13 CONECT CAQ 4 CAP CAR H14 H15 CONECT CAR 4 CAQ CAS H16 H17 CONECT CAS 4 CAR CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H1 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H 1 N CONECT H2 1 N CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAR CONECT H17 1 CAR CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0EH 34 HETNAM 0EH (2R)-2-amino-2-methylnonanoic acid FORMUL 0EH C10 H21 N O2 RESIDUE 0EI 84 CONECT N1 2 C4 N2 CONECT C2 3 C3 C1 H1 CONECT N3 3 C15 C8 H2 CONECT C4 3 N1 C13 C3 CONECT N4 2 C19 C26 CONECT C5 3 C6 C10 N2 CONECT C6 3 C5 C7 H3 CONECT F 1 C23 CONECT C23 3 F C22 C24 CONECT C22 3 C23 C21 H4 CONECT C21 3 C22 C20 H5 CONECT C24 3 C23 C25 H6 CONECT C25 3 C24 C20 H7 CONECT C20 3 C21 C25 C19 CONECT C19 3 N4 C20 C18 CONECT C26 3 N4 S N5 CONECT S 2 C26 C27 CONECT C27 4 S H8 H9 H10 CONECT N5 3 C26 C28 C18 CONECT C28 4 N5 H11 H12 H13 CONECT C18 3 C19 N5 C17 CONECT C17 3 C18 C16 C29 CONECT C16 3 C17 C15 H14 CONECT C29 3 C17 C30 H15 CONECT C30 3 C29 N6 H16 CONECT N6 2 C30 C15 CONECT C15 3 N3 C16 N6 CONECT C8 3 N3 C7 C9 CONECT C7 3 C6 C8 H17 CONECT C9 3 C8 C10 H18 CONECT C10 3 C5 C9 C11 CONECT N2 2 N1 C5 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 3 C4 C12 C14 CONECT C3 3 C2 C4 H23 CONECT C14 3 C13 C1 H24 CONECT C1 3 C2 C14 N CONECT N 3 C1 C H25 CONECT C 3 N O C31 CONECT O 1 C CONECT C31 4 C C32 H26 H27 CONECT C32 4 C31 C33 H28 H29 CONECT C33 4 C32 N7 H30 H31 CONECT N7 3 C33 C35 C34 CONECT C35 4 N7 H33 H34 H35 CONECT C34 4 N7 H36 H37 H38 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 C22 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C25 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C16 CONECT H15 1 C29 CONECT H16 1 C30 CONECT H17 1 C7 CONECT H18 1 C9 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C3 CONECT H24 1 C14 CONECT H25 1 N CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C35 CONECT H36 1 C34 CONECT H37 1 C34 CONECT H38 1 C34 END HET 0EI 84 HETNAM 0EI 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-m HETNAM 2 0EI ethyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino HETNAM 3 0EI ]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanami HETNAM 4 0EI de FORMUL 0EI C36 H37 F1 N8 O1 S1 RESIDUE 0EJ 59 CONECT C1 4 C2 C6 O11 H1 CONECT C2 4 C1 C3 O12 H2 CONECT C3 4 C2 C4 O13 H3 CONECT C4 4 C3 C5 O14 H4 CONECT C5 4 C4 C6 O15 H5 CONECT C6 4 C1 C5 O16 H6 CONECT O11 2 C1 PA1 CONECT O12 2 C2 PA2 CONECT O13 2 C3 PA3 CONECT O14 2 C4 PA4 CONECT O15 2 C5 CA5 CONECT O16 2 C6 PA6 CONECT O21 2 PA1 HO21 CONECT O22 2 PA2 HO22 CONECT O23 2 PA3 HO23 CONECT O24 2 PA4 HO24 CONECT O25 1 CA5 CONECT O26 2 PA6 HO26 CONECT O31 2 PA1 HO31 CONECT O32 1 PA2 CONECT O33 1 PA3 CONECT O34 1 PA4 CONECT O36 2 PA6 HO36 CONECT O41 1 PA1 CONECT O42 2 PA2 HO42 CONECT O43 2 PA3 HO43 CONECT O44 2 PA4 HO44 CONECT O45 2 PB5 HO45 CONECT O46 1 PA6 CONECT O55 2 PB5 HO55 CONECT O65 1 PB5 CONECT PA1 4 O11 O21 O31 O41 CONECT PA2 4 O12 O22 O32 O42 CONECT PA3 4 O13 O23 O33 O43 CONECT PA4 4 O14 O24 O34 O44 CONECT CA5 3 O15 O25 CB5 CONECT PA6 4 O16 O26 O36 O46 CONECT CB5 4 CA5 PB5 HB5 HB5A CONECT PB5 4 O45 O55 O65 CB5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO21 1 O21 CONECT HO22 1 O22 CONECT HO23 1 O23 CONECT HO24 1 O24 CONECT HO26 1 O26 CONECT HO31 1 O31 CONECT HO36 1 O36 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO44 1 O44 CONECT HO45 1 O45 CONECT HO55 1 O55 CONECT HB5 1 CB5 CONECT HB5A 1 CB5 END HET 0EJ 59 HETNAM 0EJ (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosp HETNAM 2 0EJ honooxy)cyclohexyl]oxy}ethyl)phosphonic acid FORMUL 0EJ C8 H20 O25 P6 RESIDUE 0EK 145 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH N11 HM1 HM2 CONECT N11 3 CM CB21 C6 CONECT CB21 4 N11 CG21 HB23 HB24 CONECT CG21 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG21 HD31 HD32 HD33 CONECT CD4 4 CG21 HD41 HD42 HD43 CONECT C6 3 N11 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3 CD12 CZ2 HE14 CONECT CE22 3 CD23 CZ2 HE25 CONECT CZ2 3 CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HB23 1 CB21 CONECT HB24 1 CB21 CONECT HG2 1 CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1 CD12 CONECT HD25 1 CD23 CONECT HE14 1 CE13 CONECT HE25 1 CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EK 145 HETSYN 0EK CP-69,799 HETNAM 0EK 6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phe HETNAM 2 0EK nylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4- HETNAM 3 0EK cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L- HETNAM 4 0EK norleucyl-L-phenylalanine FORMUL 0EK C50 H77 N9 O9 2+ RESIDUE 0EL 146 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA21 HM1 HM2 CONECT CA21 4 CM CB21 C6 HA21 CONECT CB21 4 CA21 CG21 HB23 HB24 CONECT CG21 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG21 HD31 HD32 HD33 CONECT CD4 4 CG21 HD41 HD42 HD43 CONECT C6 3 CA21 O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O5 N4 CONECT O5 1 C7 CONECT CB3 4 CA3 CG3 HB25 HB33 CONECT CG3 4 CB3 CD HG21 HG3 CONECT CD 4 CG3 CE HD24 HD3 CONECT CE 4 CD NZ HE24 HE3 CONECT NZ 4 CE HZ1 HZ21 HZ31 CONECT N4 3 C7 CA4 H4 CONECT CA4 4 N4 C8 CB4 HA4 CONECT C8 3 CA4 O6 OXT CONECT O6 1 C8 CONECT CB4 4 CA4 CG4 HB26 HB34 CONECT CG4 3 CB4 CD12 CD23 CONECT CD12 3 CG4 CE13 HD14 CONECT CD23 3 CG4 CE22 HD25 CONECT CE13 3 CD12 CZ2 HE14 CONECT CE22 3 CD23 CZ2 HE25 CONECT CZ2 3 CE13 CE22 HZ4 CONECT OXT 2 C8 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA21 1 CA21 CONECT HB23 1 CB21 CONECT HB24 1 CB21 CONECT HG2 1 CG21 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB25 1 CB3 CONECT HB33 1 CB3 CONECT HG21 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HD3 1 CD CONECT HE24 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ21 1 NZ CONECT HZ31 1 NZ CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB26 1 CB4 CONECT HB34 1 CB4 CONECT HD14 1 CD12 CONECT HD25 1 CD23 CONECT HE14 1 CE13 CONECT HE25 1 CE22 CONECT HZ4 1 CZ2 CONECT HXT 1 OXT END HET 0EL 146 HETNAM 0EL 6-ammonio-N-[(2R,4R,5R)-5-{[N-(tert-butoxycarbonyl)-L-p HETNAM 2 0EL henylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}- HETNAM 3 0EL 6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]-L-no HETNAM 4 0EL rleucylphenylalanine FORMUL 0EL C51 H78 N8 O9 2+ RESIDUE 0EM 98 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 CB2 P HA2 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 HD12 HD13 HD14 CONECT CD22 4 CG2 HD22 HD23 HD24 CONECT P 4 CA2 O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CM 4 P C6 HM1 HM2 CONECT C6 3 CM O4 N3 CONECT O4 1 C6 CONECT N3 3 C6 CA3 HN2 CONECT CA3 4 N3 CB3 HA11 HA21 CONECT CB3 4 CA3 CG11 CG21 HB CONECT CG11 4 CB3 CD12 HG11 HG12 CONECT CG21 4 CB3 HG21 HG22 HG23 CONECT CD12 4 CG11 HD15 HD25 HD3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD14 1 CD11 CONECT HD22 1 CD22 CONECT HD23 1 CD22 CONECT HD24 1 CD22 CONECT HOP2 1 O2P CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN2 1 N3 CONECT HA11 1 CA3 CONECT HA21 1 CA3 CONECT HB 1 CB3 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HD15 1 CD12 CONECT HD25 1 CD12 CONECT HD3 1 CD12 END HET 0EM 98 HETSYN 0EM PD-130,328 HETNAM 0EM N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-h HETNAM 2 0EM ydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phospho HETNAM 3 0EM ryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alanin HETNAM 4 0EM amide FORMUL 0EM C32 H52 N6 O7 P1 1+ RESIDUE 0EN 63 CONECT O1 1 C1 CONECT C1 3 O1 C4 N1 CONECT C4 3 C1 C5 O3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 O3 H3 CONECT O3 2 C4 C7 CONECT N1 3 C1 C8 C2 CONECT C8 3 N1 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C14 C12 CONECT C14 4 C11 C15 C16 C17 CONECT C15 4 C14 H6 H7 H8 CONECT C16 4 C14 H9 H10 H11 CONECT C17 4 C14 H12 H13 H14 CONECT C12 3 C11 C13 H15 CONECT C13 3 C8 C12 H16 CONECT C2 4 N1 C3 C18 H17 CONECT C3 3 C2 N2 O2 CONECT N2 3 C3 C23 H18 CONECT C23 4 N2 C24 C25 C26 CONECT C24 4 C23 H19 H20 H21 CONECT C25 4 C23 H22 H23 H24 CONECT C26 4 C23 H25 H26 H27 CONECT O2 1 C3 CONECT C18 3 C2 C19 C22 CONECT C19 3 C18 C20 H28 CONECT C20 3 C19 C21 H29 CONECT C21 3 C20 N3 H30 CONECT N3 2 C21 C22 CONECT C22 3 C18 N3 H31 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C2 CONECT H18 1 N2 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C22 END HET 0EN 63 HETNAM 0EN N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl HETNAM 2 0EN ]-N-(4-tert-butylphenyl)furan-2-carboxamide FORMUL 0EN C26 H31 N3 O3 RESIDUE 0EO 100 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT C4 3 O11 CA1 N1 CONECT O11 1 C4 CONECT CA1 4 C4 CM HA1 HA2 CONECT CM 4 CA1 CH HM HM1 CONECT CH 4 CM OH CA HCH CONECT OH 2 CH HO1 CONECT CA 4 CH N CB HA CONECT N 3 C CA H CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C4 CA2 H1 CONECT CA2 4 N1 CB1 CH1 HA3 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD21 CZ1 HE23 HE22 CONECT CZ1 4 CE11 CE21 HZ2 HZ3 CONECT CH1 4 CA2 OH1 CM1 HH CONECT OH1 2 CH1 HO CONECT CM1 4 CH1 C5 HM11 HM2 CONECT C5 3 CM1 O N2 CONECT O 1 C5 CONECT N2 3 C5 CA3 H2 CONECT CA3 4 N2 C6 CB2 HA4 CONECT C6 3 CA3 O3 OXT CONECT O3 1 C6 CONECT CB2 4 CA3 CG2 HB22 HB32 CONECT CG2 4 CB2 CD12 CD22 HG1 CONECT CD12 4 CG2 HD11 HD14 HD15 CONECT CD22 4 CG2 HD21 HD24 HD25 CONECT OXT 2 C6 HXT CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HA1 1 CA1 CONECT HM 1 CM CONECT HA 1 CA CONECT H 1 N CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HCH 1 CH CONECT HO1 1 OH CONECT HM1 1 CM CONECT HA2 1 CA1 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH1 CONECT HO 1 OH1 CONECT HM11 1 CM1 CONECT HM2 1 CM1 CONECT H2 1 N2 CONECT HA4 1 CA3 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG1 1 CG2 CONECT HD11 1 CD12 CONECT HD14 1 CD12 CONECT HD15 1 CD12 CONECT HD21 1 CD22 CONECT HD24 1 CD22 CONECT HD25 1 CD22 CONECT HXT 1 OXT END HET 0EO 100 HETSYN 0EO PD125754 HETNAM 0EO (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylp HETNAM 2 0EO ropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexano HETNAM 3 0EO yl]amino] -3-oxidanyl-pentanoyl]amino]-4-methyl-pentano HETNAM 4 0EO ic acid FORMUL 0EO C34 H55 N3 O8 RESIDUE 0ER 37 CONECT C14 3 C13 C15 O23 CONECT C5 4 O4 H1 H2 H3 CONECT C6 3 C8 C1 O7 CONECT C11 3 C10 C13 O12 CONECT C8 3 C6 C9 C10 CONECT C9 4 C8 H4 H5 H6 CONECT C10 3 C11 C8 H7 CONECT C13 3 C14 C11 C1 CONECT C1 3 C6 C13 C2 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C18 O17 CONECT C18 3 C16 C19 H8 CONECT C19 3 C18 C20 H9 CONECT C2 3 C1 O3 O4 CONECT C20 3 C19 C21 H10 CONECT C21 3 C15 C20 O22 CONECT O12 2 C11 H11 CONECT O17 2 C16 H12 CONECT O22 2 C21 H13 CONECT O23 1 C14 CONECT O3 1 C2 CONECT O4 2 C5 C2 CONECT O7 2 C6 H14 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 O12 CONECT H12 1 O17 CONECT H13 1 O22 CONECT H14 1 O7 END HET 0ER 37 HETNAM 0ER methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6 HETNAM 2 0ER -bis(oxidanyl)benzoate FORMUL 0ER C16 H14 O7 RESIDUE 0ET 118 CONECT S1 2 C2 CP CONECT C2 4 S1 C3 H1 H2 CONECT C3 4 C2 N4 H3 H4 CONECT N4 3 C3 C5 H5 CONECT C5 3 N4 O5 C6 CONECT O5 1 C5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 4 C6 N8 H8 H9 CONECT N8 3 C7 C9 H10 CONECT C9 3 N8 O9 C10 CONECT O9 1 C9 CONECT CP 4 S1 C1M H11 H12 CONECT C10 4 C9 O10 C11 H13 CONECT O10 2 C10 H14 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H15 H16 CONECT C13 4 C11 H17 H18 H19 CONECT C14 4 C11 H20 H21 H22 CONECT N1A 2 C2A C6A CONECT O1A 2 P1A H23 CONECT P1A 4 O1A O2A O3A O5X CONECT C1M 4 CP O1M C2M H24 CONECT O1M 2 C1M H25 CONECT C1X 4 C2X O4X N9A H26 CONECT C2A 3 N1A N3A H27 CONECT O2A 1 P1A CONECT P2A 4 O3A O4A O5A O6A CONECT C2M 4 C1M C3M H28 H29 CONECT C2X 4 C1X O2X C3X H30 CONECT O2X 2 C2X H31 CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3M 4 C2M C4M H32 H33 CONECT C3X 4 C2X O3X C4X H34 CONECT O3X 2 C3X P3X CONECT P3X 4 O3X O7A O8A O9A CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A H35 CONECT C4M 4 C3M C5M H36 H57 CONECT C4X 4 C3X O4X C5X H37 CONECT O4X 2 C1X C4X CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5M 4 C4M C6M H38 H58 CONECT C5X 4 C4X O5X H39 H40 CONECT O5X 2 P1A C5X CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H41 H42 CONECT O6A 2 C12 P2A CONECT C6M 4 C5M C7M H43 H44 CONECT N7A 2 C5A C8A CONECT O7A 2 P3X H45 CONECT C7M 4 C6M C8M H46 H47 CONECT C8A 3 N7A N9A H48 CONECT O8A 1 P3X CONECT C8M 4 C7M C9M H49 H50 CONECT N9A 3 C1X C4A C8A CONECT O9A 2 P3X H51 CONECT C9M 4 C8M CAM H52 H53 CONECT CAM 4 C9M H54 H55 H56 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 N4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 N8 CONECT H11 1 CP CONECT H12 1 CP CONECT H13 1 C10 CONECT H14 1 O10 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 O1A CONECT H24 1 C1M CONECT H25 1 O1M CONECT H26 1 C1X CONECT H27 1 C2A CONECT H28 1 C2M CONECT H29 1 C2M CONECT H30 1 C2X CONECT H31 1 O2X CONECT H32 1 C3M CONECT H33 1 C3M CONECT H34 1 C3X CONECT H35 1 O4A CONECT H36 1 C4M CONECT H37 1 C4X CONECT H38 1 C5M CONECT H39 1 C5X CONECT H40 1 C5X CONECT H41 1 N6A CONECT H42 1 N6A CONECT H43 1 C6M CONECT H44 1 C6M CONECT H45 1 O7A CONECT H46 1 C7M CONECT H47 1 C7M CONECT H48 1 C8A CONECT H49 1 C8M CONECT H50 1 C8M CONECT H51 1 O9A CONECT H52 1 C9M CONECT H53 1 C9M CONECT H54 1 CAM CONECT H55 1 CAM CONECT H56 1 CAM CONECT H57 1 C4M CONECT H58 1 C5M END HET 0ET 118 HETSYN 0ET undecan-2-one-CoA HETNAM 0ET [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0ET phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0ET -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0ET idene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]p HETNAM 5 0ET ropyl]amino]butyl] hydrogen phosphate FORMUL 0ET C32 H58 N7 O17 P3 S1 RESIDUE 0EU 72 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 S7 CONECT S7 2 C6 C8 CONECT C8 3 S7 N9 C14 CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O10 N11 CONECT O10 1 C10 CONECT N11 3 C10 C35 HN11 CONECT C14 3 C1 C8 C15 CONECT C15 3 C14 N15 O15 CONECT N15 3 C15 C16 C18 CONECT O15 1 C15 CONECT C16 4 N15 C17 H16 H16A CONECT C17 4 C16 C20 H17 H17A CONECT C18 4 N15 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C17 C19 N20 H20 CONECT N20 3 C20 C21 C24 CONECT C21 4 N20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C25 H23 H23A CONECT C24 4 N20 C25 H24 H24A CONECT C25 4 C23 C24 C26 C28 CONECT C26 3 C25 O26 O27 CONECT O26 1 C26 CONECT O27 2 C26 C29 CONECT C28 4 C25 C29 H28 H28A CONECT C29 4 O27 C28 C30 C31 CONECT C30 4 C29 H30 H30A H30B CONECT C31 4 C29 H31 H31A H31B CONECT C35 4 N11 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT HN11 1 N11 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H31B 1 C31 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 0EU 72 HETNAM 0EU 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5] HETNAM 2 0EU dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl] HETNAM 3 0EU -3-ethylurea FORMUL 0EU C27 H36 N4 O4 S1 RESIDUE 0EV 65 CONECT C1 4 N1 H1 H2 C14 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 H9 CONECT N3 3 C6 C7 H10 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H12 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 H15 H16 C20 CONECT O1 1 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 N3 CONECT H11 1 C9 CONECT H12 1 N4 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT C14 4 C1 C15 C19 H4 CONECT C15 4 C14 C16 H13 H17 CONECT C16 4 C15 C17 H18 H19 CONECT C17 4 C16 C18 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C14 C18 H24 H25 CONECT C20 4 C13 C21 H26 H27 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C23 C25 H30 CONECT C25 3 C24 C26 H31 CONECT C26 3 C21 C25 H32 CONECT H4 1 C14 CONECT H13 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C26 END HET 0EV 65 HETNAM 0EV 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl) HETNAM 2 0EV amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EV C26 H32 N6 O1 RESIDUE 0EW 58 CONECT C1 4 S C H1 H2 CONECT C2 4 C3 C4 C8 S CONECT C3 4 C2 H3 H4 H5 CONECT C4 4 C2 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 C9 N CONECT N1 3 C8 H10 H11 CONECT N2 3 C11 C15 H12 CONECT N3 2 C21 C16 CONECT O1 1 S CONECT C7 4 C6 F H13 H14 CONECT C8 3 C2 N1 N CONECT C9 3 C6 C10 C14 CONECT C10 3 C9 C11 H15 CONECT C11 3 N2 C10 C12 CONECT C12 3 C11 C13 H16 CONECT C13 3 C12 C14 H17 CONECT C14 3 C9 C13 F1 CONECT C15 3 N2 O2 C16 CONECT O2 1 C15 CONECT F3 1 C19 CONECT C19 4 F3 O3 F2 O4 CONECT O3 2 C19 C18 CONECT F2 1 C19 CONECT O4 2 C19 C20 CONECT C20 3 O4 C18 C21 CONECT C18 3 O3 C20 C17 CONECT C17 3 C18 C16 H18 CONECT C21 3 N3 C20 H19 CONECT C16 3 N3 C15 C17 CONECT F1 1 C14 CONECT F 1 C7 CONECT N 2 C6 C8 CONECT S 4 C1 C2 O1 O CONECT O 1 S CONECT C 4 C1 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 N2 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C10 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C17 CONECT H19 1 C21 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C END HET 0EW 58 HETNAM 0EW N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethy HETNAM 2 0EW l)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophe HETNAM 3 0EW nyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carb HETNAM 4 0EW oxamide FORMUL 0EW C22 H22 F4 N4 O5 S1 RESIDUE 0EX 61 CONECT N1 3 C3 C17 H1 CONECT C3 3 N1 C2 C16 CONECT C2 3 C3 C4 H2 CONECT C4 3 C2 C5 C19 CONECT C5 3 C4 C6 N5 CONECT C6 3 C5 C7 C16 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 N2 H5 H6 CONECT N2 3 C8 C9 H7 CONECT C9 4 N2 C10 H9 H10 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 3 C3 C6 N3 CONECT N3 2 C16 C17 CONECT C17 3 N1 N3 N4 CONECT N4 3 C17 C1 H17 CONECT C1 4 N4 H18 H19 C20 CONECT N5 2 C5 C18 CONECT C18 3 N5 N6 N7 CONECT N6 3 C18 H21 H22 CONECT N7 3 C18 C19 H23 CONECT C19 3 C4 N7 O1 CONECT O1 1 C19 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 N2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 N4 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H23 1 N7 CONECT C20 4 C1 C21 H8 H16 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 H25 CONECT C25 3 C24 C26 H26 CONECT C26 3 C21 C25 H27 CONECT H8 1 C20 CONECT H16 1 C20 CONECT H20 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C26 END HET 0EX 61 HETNAM 0EX 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amin HETNAM 2 0EX o]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one FORMUL 0EX C26 H27 N7 O1 RESIDUE 0EY 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT C7 4 C8 N1 H3 H4 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H5 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H6 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H7 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H8 CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 C5' H11 CONECT C3' 4 C4' O3' C2' H12 CONECT O3' 2 C3' H13 CONECT C2' 4 C1' C3' O2' H14 CONECT O2' 2 C2' H15 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 N3 CONECT H7 1 C1' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 O5' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C2' CONECT H15 1 O2' END HET 0EY 38 HETNAM 0EY 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0EY methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0EY C12 H15 N5 O6 RESIDUE 0EZ 91 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OXT CM HC CONECT OXT 2 C4 HOR CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM2 HM3 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 OH CONECT OH 2 CZ1 C8 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG11 CG2 HB CONECT CG11 4 CB2 CD12 HG12 HG13 CONECT CG2 4 CB2 HG21 HG22 HG23 CONECT CD12 4 CG11 HD12 HD13 HD14 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 HA21 HA3 CONECT C7 4 CA3 C8 H89 H99 CONECT C8 4 OH C7 H14 H24 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOR 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD12 1 CD12 CONECT HD13 1 CD12 CONECT HD14 1 CD12 CONECT H3 1 N3 CONECT HA21 1 CA3 CONECT HA3 1 CA3 CONECT H14 1 C8 CONECT H24 1 C8 CONECT H89 1 C7 CONECT H99 1 C7 END HET 0EZ 91 HETNAM 0EZ tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[ HETNAM 2 0EZ (1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[ HETNAM 3 0EZ 11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]c HETNAM 4 0EZ arbamate FORMUL 0EZ C33 H48 N4 O6 RESIDUE 0F0 66 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 N08 C09 CONECT N08 2 C07 C12 CONECT C09 3 C07 C10 H5 CONECT C10 3 C09 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N08 N11 N13 CONECT N13 3 C12 C14 H7 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C19 H9 CONECT C17 3 C14 C18 H10 CONECT C18 3 C17 C19 H11 CONECT C19 3 C16 C18 N20 CONECT N20 3 C19 C21 H12 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 3 C21 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 N29 CONECT C28 3 C23 C27 H16 CONECT N29 3 C27 C30 H17 CONECT C30 3 N29 O31 C32 CONECT O31 1 C30 CONECT C32 4 C30 C33 H18 H19 CONECT C33 4 C32 C34 H20 H30 CONECT C34 4 C33 N35 H21 H22 CONECT N35 3 C34 C36 C37 CONECT C36 4 N35 H24 H25 H26 CONECT C37 4 N35 H27 H28 H29 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 N20 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 N29 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C33 END HET 0F0 66 HETNAM 0F0 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin- HETNAM 2 0F0 3-yl)pyrimidin-2-yl]amino}phenyl)benzamide FORMUL 0F0 C28 H29 N7 O2 RESIDUE 0F1 18 CONECT CL1 1 C2 CONECT C2 3 CL1 C1 C3 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C6 C4 C8 CONECT C8 3 C5 CL2 C7 CONECT CL2 1 C8 CONECT S 2 C4 C7 CONECT C7 3 C8 S C9 CONECT C9 3 C7 O1 O2 CONECT O1 2 C9 H4 CONECT O2 1 C9 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 O1 END HET 0F1 18 HETNAM 0F1 3,6-dichloro-1-benzothiophene-2-carboxylic acid FORMUL 0F1 C9 H4 Cl2 O2 S1 RESIDUE 0F2 62 CONECT CAN 4 CAO NAM H1 H2 CONECT CAO 4 CAN OAP H3 H4 CONECT OAP 2 CAO CAQ CONECT CAQ 4 OAP CAR H5 H6 CONECT CAR 4 CAQ NAM H7 H8 CONECT NAM 3 CAN CAR CAL CONECT CAL 4 NAM CAK H10 H11 CONECT CAK 4 CAL OAJ H12 H13 CONECT OAJ 2 CAK CAD CONECT CAD 3 OAJ CAA CAE CONECT CAA 3 CAD CAB H14 CONECT CAB 3 CAA CAS CAC CONECT CAS 4 CAB CBB CBC OBF CONECT CBB 4 CAS CBD H15 H16 CONECT CBD 4 CBB H17 H18 H19 CONECT CBC 4 CAS CBE H20 H21 CONECT CBE 4 CBC H22 H23 H24 CONECT OBF 2 CAS H25 CONECT CAC 3 CAB CAF H26 CONECT CAF 3 CAC NAG CAE CONECT NAG 3 CAF CAH H27 CONECT CAE 3 CAD CAF CAI CONECT CAI 3 CAE CAH H28 CONECT CAH 3 NAG CAI CAT CONECT CAT 3 CAH CAW NAU CONECT CAW 3 CAT S1 CAX CONECT S1 2 CAW CAZ CONECT CAZ 3 S1 CAY H29 CONECT CAY 3 CAZ CAX H30 CONECT CAX 3 CAW CAY NAV CONECT NAV 3 CAX NAU H31 CONECT NAU 2 CAT NAV CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAO CONECT H4 1 CAO CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAR CONECT H8 1 CAR CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAA CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 CBD CONECT H18 1 CBD CONECT H19 1 CBD CONECT H20 1 CBC CONECT H21 1 CBC CONECT H22 1 CBE CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 OBF CONECT H26 1 CAC CONECT H27 1 NAG CONECT H28 1 CAI CONECT H29 1 CAZ CONECT H30 1 CAY CONECT H31 1 NAV END HET 0F2 62 HETNAM 0F2 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyr HETNAM 2 0F2 azol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol FORMUL 0F2 C24 H30 N4 O3 S1 RESIDUE 0F3 24 CONECT S1 4 O1 O2 N1 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 H1 H2 CONECT C1 3 C2 C6 H3 CONECT C2 3 C1 C3 H4 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 N2 CONECT N2 3 C6 S2 H7 CONECT S2 4 N2 O3 O4 N3 CONECT O3 1 S2 CONECT O4 1 S2 CONECT N3 3 S2 H8 H9 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 N2 CONECT H8 1 N3 CONECT H9 1 N3 END HET 0F3 24 HETNAM 0F3 4-(sulfamoylamino)benzenesulfonamide FORMUL 0F3 C6 H9 N3 O4 S2 RESIDUE 0F4 57 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C38 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 C38 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 3 N13 C15 C37 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 C37 CONECT N19 3 C18 C20 HN19 CONECT C20 3 N19 C21 C36 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 C36 CONECT N25 3 C24 C26 HN25 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C23 C26 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 N34 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 N34 H33 CONECT N34 3 C30 C33 HN34 CONECT C36 3 C20 C24 H36 CONECT C37 3 C14 C18 H37 CONECT C38 3 C5 C9 H38 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN19 1 N19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN25 1 N25 CONECT H29 1 C29 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN34 1 N34 END HET 0F4 57 HETNAM 0F4 1-(3-{[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dih HETNAM 2 0F4 ydro-1H-indol-6-yl]amino}phenyl)-3-[3-(trifluoromethyl) HETNAM 3 0F4 phenyl]urea FORMUL 0F4 C27 H20 F3 N5 O2 RESIDUE 0F5 49 CONECT C10 3 C12 C08 H1 CONECT C13 3 C14 C12 H2 CONECT C15 3 O19 N16 C14 CONECT C17 3 N16 O20 S18 CONECT C21 4 C22 C26 N28 H4 CONECT C22 4 C21 C23 H5 H6 CONECT C24 4 C23 N27 C25 H7 CONECT C26 4 C21 C25 H8 H9 CONECT O19 1 C15 CONECT N16 3 C15 C17 H10 CONECT O20 1 C17 CONECT S18 2 C17 C14 CONECT C14 3 C13 C15 S18 CONECT C12 3 C10 C13 C11 CONECT C11 3 C12 C07 H11 CONECT C08 3 C10 C09 H12 CONECT C09 3 C08 C07 H13 CONECT C07 3 C11 C09 C03 CONECT C03 3 C07 N02 C01 CONECT N02 2 C03 C04 CONECT C01 3 C03 N05 H14 CONECT N05 2 C01 C06 CONECT C06 3 N05 C04 H15 CONECT C04 3 N02 C06 N28 CONECT N28 3 C21 C04 H16 CONECT C23 4 C22 C24 H17 H18 CONECT N27 3 C24 H19 H20 CONECT C25 4 C24 C26 H22 H23 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 N16 CONECT H11 1 C11 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C01 CONECT H15 1 C06 CONECT H16 1 N28 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 N27 CONECT H20 1 N27 CONECT H22 1 C25 CONECT H23 1 C25 END HET 0F5 49 HETNAM 0F5 (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-y HETNAM 2 0F5 l]phenyl]methylidene]-1,3-thiazolidine-2,4-dione FORMUL 0F5 C20 H21 N5 O2 S1 RESIDUE 0F7 72 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 N2 CONECT O3 1 C9 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD11 CD2 HG CONECT CD11 4 CG HD14 HD15 HD16 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA2 H11 CONECT CA2 4 N2 CC CB2 HA2 CONECT CC 3 CA2 O4 CD CONECT O4 1 CC CONECT CB2 4 CA2 CG3 HB21 HB1 CONECT CG3 4 CB2 F1 F2 HG1 CONECT F1 1 CG3 CONECT F2 1 CG3 CONECT CD 3 CC OE1 OE2 CONECT OE1 2 CD HE1 CONECT OE2 1 CD CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H11 1 N2 CONECT HA2 1 CA2 CONECT HB21 1 CB2 CONECT HB1 1 CB2 CONECT HG1 1 CG3 CONECT HE1 1 OE1 END HET 0F7 72 HETNAM 0F7 N-[(benzyloxy)carbonyl]-L-isoleucyl-N-[(1R)-1-(carboxyc HETNAM 2 0F7 arbonyl)-3,3-difluoropropyl]-L-leucinamide FORMUL 0F7 C25 H35 F2 N3 O7 RESIDUE 0F9 20 CONECT CAC 3 CAD CAB H1 CONECT CAD 3 CAC NAE H2 CONECT NAE 3 CAD NAF H3 CONECT NAF 2 NAE CAB CONECT CAB 3 CAC NAF CAA CONECT CAA 3 CAB CAK CAG CONECT CAK 3 CAA CAJ H4 CONECT CAJ 3 CAK CL1 CAI CONECT CL1 1 CAJ CONECT CAI 3 CAJ CAH H5 CONECT CAH 3 CAI CAG H6 CONECT CAG 3 CAA CAH OAM CONECT OAM 2 CAG H7 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 NAE CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAH CONECT H7 1 OAM END HET 0F9 20 HETNAM 0F9 4-chloro-2-(1H-pyrazol-3-yl)phenol FORMUL 0F9 C9 H7 Cl1 N2 O1 RESIDUE 0FA 28 CONECT C 3 O N1 CA CONECT N 3 P CA HN CONECT O 1 C CONECT P 4 N O1 O2 O3 CONECT N1 3 C HN1 HN1A CONECT O1 2 P HO1 CONECT O2 2 P HO2 CONECT O3 1 P CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD1 HD1A HD1B CONECT CD2 4 CG HD2 HD2A HD2B CONECT HN 1 N CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 END HET 0FA 28 HETNAM 0FA N~2~-phosphono-L-leucinamide FORMUL 0FA C6 H15 N2 O4 P1 RESIDUE 0FG 56 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 H21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C11 N2 H11 H2A CONECT N2 3 C1 C7 HN2 CONECT F 1 C4 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H21 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C7 CONECT H2A 1 C7 CONECT HN2 1 N2 END HET 0FG 56 HETNAM 0FG D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide FORMUL 0FG C22 H28 F1 N3 O2 RESIDUE 0FI 16 CONECT N2 3 C4 C5 H8 CONECT S2 1 C4 CONECT C4 3 N2 S2 H2 CONECT C5 3 N2 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C5 C9 H7 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 N2 END HET 0FI 16 HETSYN 0FI PHENYL ISOTHIOCYANATE, bound form HETNAM 0FI N-phenylthioformamide FORMUL 0FI C7 H7 N S RESIDUE 0FK 22 CONECT CAG 3 CAI CAC H1 CONECT CAI 3 CAG CAH H2 CONECT CAH 3 CAI CAN CAB CONECT CAN 3 CAH CAL H3 CONECT CAL 3 CAN CAM H4 CONECT CAM 3 CAL CAE H5 CONECT CAE 3 CAM OAK CAB CONECT OAK 2 CAE H6 CONECT CAB 3 CAH CAE NAA CONECT NAA 2 CAB CAC CONECT CAC 3 CAG NAA CAD CONECT CAD 3 CAC OAF NAJ CONECT OAF 1 CAD CONECT NAJ 3 CAD H7 H8 CONECT H1 1 CAG CONECT H2 1 CAI CONECT H3 1 CAN CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 OAK CONECT H7 1 NAJ CONECT H8 1 NAJ END HET 0FK 22 HETNAM 0FK 8-hydroxyquinoline-2-carboxamide FORMUL 0FK C10 H8 N2 O2 RESIDUE 0FL 17 CONECT C1 3 O1 N2 H1 CONECT O1 1 C1 CONECT N2 3 C1 CA H21 CONECT CA 4 N2 C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA N HB1 HB2 CONECT OXT 2 C HXT CONECT N 3 CB H H2 CONECT H1 1 C1 CONECT H21 1 N2 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H 1 N CONECT HXT 1 OXT CONECT H2 1 N END HET 0FL 17 HETNAM 0FL 3-amino-N-formyl-L-alanine FORMUL 0FL C4 H8 N2 O3 RESIDUE 0FN 18 CONECT OAH 1 CAC CONECT CAC 3 OAH CAD CAA CONECT CAD 3 CAC CAK CAE CONECT CAK 3 CAD CAL H1 CONECT CAL 3 CAK CAM H2 CONECT CAM 3 CAL CAJ H3 CONECT CAJ 3 CAM CAE H4 CONECT CAE 3 CAD CAJ CAB CONECT CAB 3 CAE OAI CAA CONECT OAI 1 CAB CONECT CAA 4 CAC CAB CAF H5 CONECT CAF 2 CAA NAG CONECT NAG 1 CAF CONECT H1 1 CAK CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAJ CONECT H5 1 CAA END HET 0FN 18 HETNAM 0FN 1,3-dioxo-2,3-dihydro-1H-indene-2-carbonitrile FORMUL 0FN C10 H5 N1 O2 RESIDUE 0FO 18 CONECT CAD 3 CAE CAC H1 CONECT CAE 3 CAD OAG OAF CONECT OAG 1 CAE CONECT OAF 2 CAE CAA CONECT CAA 3 OAF CAL CAB CONECT CAL 3 CAA CAK H2 CONECT CAK 3 CAL CAJ H3 CONECT CAJ 3 CAK BR1 CAI CONECT BR1 1 CAJ CONECT CAI 3 CAJ CAB H4 CONECT CAB 3 CAA CAI CAC CONECT CAC 3 CAD CAB OAH CONECT OAH 2 CAC H5 CONECT H1 1 CAD CONECT H2 1 CAL CONECT H3 1 CAK CONECT H4 1 CAI CONECT H5 1 OAH END HET 0FO 18 HETNAM 0FO 6-bromo-4-hydroxy-2H-chromen-2-one FORMUL 0FO C9 H5 Br1 O3 RESIDUE 0FP 114 CONECT CA 4 C CB HA2 HA CONECT C 3 CA O N CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 3 CE HZ1 HZ2 CONECT N 3 C CA1 H CONECT CA1 4 N CB1 C1 HA1 CONECT CB1 4 CA1 CG1 CG2 CG3 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT CG3 4 CB1 HG31 HG32 HG33 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB2 C2 HA3 CONECT CB2 4 CA2 CG11 CG21 CG31 CONECT CG11 4 CB2 HG14 HG15 HG16 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CG31 4 CB2 HG34 HG35 HG36 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 H2 CONECT CA3 4 N2 CB3 C3 HA11 CONECT CB3 4 CA3 CG4 HB21 HB3 CONECT CG4 3 CB3 OD1 ND2 CONECT OD1 1 CG4 CONECT ND2 3 CG4 CE1 CE2 CONECT CE1 4 ND2 HE11 HE12 HE13 CONECT CE2 4 ND2 HE21 HE22 HE23 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA4 H3 CONECT CA4 4 N3 C4 CB4 HA4 CONECT C4 4 CA4 O4 C11 H62 CONECT O4 2 C4 H63 CONECT CB4 4 CA4 HB11 HB22 HB31 CONECT C11 3 C4 O11 N21 CONECT O11 1 C11 CONECT N21 3 C11 C31 HN2 CONECT C31 4 N21 C311 C41 HC3 CONECT C311 4 C31 C32 H311 H312 CONECT C32 4 C311 H321 H322 H323 CONECT C41 3 C31 C5 C9 CONECT C5 3 C41 C6 HC5 CONECT C6 3 C5 C7 HC6 CONECT C7 3 C6 C8 HC7 CONECT C8 3 C7 C9 HC8 CONECT C9 3 C41 C8 HC9 CONECT HA2 1 CA CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT H 1 N CONECT HA1 1 CA1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HG34 1 CG31 CONECT HG35 1 CG31 CONECT HG36 1 CG31 CONECT H2 1 N2 CONECT HA11 1 CA3 CONECT HB21 1 CB3 CONECT HB3 1 CB3 CONECT HE11 1 CE1 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE21 1 CE2 CONECT HE22 1 CE2 CONECT HE23 1 CE2 CONECT H3 1 N3 CONECT HA4 1 CA4 CONECT HB11 1 CB4 CONECT HB22 1 CB4 CONECT HB31 1 CB4 CONECT HN2 1 N21 CONECT HC3 1 C31 CONECT H311 1 C311 CONECT H312 1 C311 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HC7 1 C7 CONECT HC8 1 C8 CONECT HC9 1 C9 CONECT H62 1 C4 CONECT H63 1 O4 END HET 0FP 114 HETSYN 0FP BILC 408 HETNAM 0FP N-(6-aminohexanoyl)-3-methyl-L-valyl-3-methyl-L-valyl-N HETNAM 2 0FP ~1~-[(2S,3S)-3-hydroxy-4-oxo-4-{[(1R)-1-phenylpropyl]am HETNAM 3 0FP ino}butan-2-yl]-N~4~,N~4~-dimethyl-L-aspartamide FORMUL 0FP C37 H63 N7 O7 RESIDUE 0FQ 99 CONECT CB 4 C1B S1P HB HBA CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5D CONECT C1B 3 CB O1B C2B CONECT O1B 1 C1B CONECT C1D 4 C2D O4D N9A H1D CONECT S1P 2 CB C2P CONECT C2A 3 N1A N3A H2A CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2B 3 C1B C3B C7B CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C2P 4 S1P C3P H2P H2PA CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3B 3 C2B C4B H3B CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D P3D CONECT P3D 4 O3D O7A O8A O9A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4A 3 N3A C5A N9A CONECT O4A 1 P2A CONECT C4B 3 C3B C5B H4B CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT N4P 3 C3P C5P HN4P CONECT C5A 3 C4A C6A N7A CONECT O5A 2 P2A HO5A CONECT C5B 3 C4B C6B H5B CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 P1A C5D CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 P2A CCP CONECT C6B 3 C5B C7B H6B CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3D CONECT C7B 3 C2B C6B H7B CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3D HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1D C4A C8A CONECT O9A 2 P3D HO9A CONECT C9P 3 N8P O9P CAP CONECT O9P 1 C9P CONECT CAP 4 C9P OAP CBP HAP CONECT OAP 2 CAP HOAP CONECT CBP 4 CAP CCP CDP CEP CONECT CCP 4 O6A CBP HCP HCPA CONECT CDP 4 CBP HDP HDPA HDPB CONECT CEP 4 CBP HEP HEPA HEPB CONECT HB 1 CB CONECT HBA 1 CB CONECT H1D 1 C1D CONECT H2A 1 C2A CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3B 1 C3B CONECT H3D 1 C3D CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4B 1 C4B CONECT H4D 1 C4D CONECT HN4P 1 N4P CONECT HO5A 1 O5A CONECT H5B 1 C5B CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6B 1 C6B CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7B 1 C7B CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A CONECT HAP 1 CAP CONECT HOAP 1 OAP CONECT HCP 1 CCP CONECT HCPA 1 CCP CONECT HDP 1 CDP CONECT HDPA 1 CDP CONECT HDPB 1 CDP CONECT HEP 1 CEP CONECT HEPA 1 CEP CONECT HEPB 1 CEP END HET 0FQ 99 HETNAM 0FQ phenacyl coenzyme A FORMUL 0FQ C29 H42 N7 O17 P3 S1 RESIDUE 0FR 25 CONECT CAI 3 CAH CAD H1 CONECT CAH 3 CAI CAG H2 CONECT CAG 3 CAH CAF H3 CONECT CAF 3 CAG CAE H4 CONECT CAE 3 CAF CAD CAA CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAB H5 CONECT CAB 3 NAC CAA H6 CONECT CAA 3 CAE CAB CAJ CONECT CAJ 3 CAA OAP CAK CONECT OAP 1 CAJ CONECT CAK 3 CAJ OAL CAO CONECT OAL 2 CAK CAM CONECT CAM 3 OAL CAN H7 CONECT CAN 3 CAM CAO H8 CONECT CAO 3 CAK CAN H9 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 NAC CONECT H6 1 CAB CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAO END HET 0FR 25 HETNAM 0FR furan-2-yl(1H-indol-3-yl)methanone FORMUL 0FR C13 H9 N1 O2 RESIDUE 0FS 24 CONECT C01 3 C03 C05 H1 CONECT C02 3 C03 C04 H2 CONECT C03 3 C01 C02 H3 CONECT C04 3 C02 C06 C12 CONECT C05 3 C01 C06 C13 CONECT C06 3 C04 C05 H4 CONECT C07 3 N08 C11 O14 CONECT N08 3 C07 C09 H5 CONECT C09 3 N08 S10 O15 CONECT S10 2 C09 C11 CONECT C11 3 C07 S10 C13 CONECT C12 4 C04 F16 F17 F18 CONECT C13 3 C05 C11 H6 CONECT O14 1 C07 CONECT O15 1 C09 CONECT F16 1 C12 CONECT F17 1 C12 CONECT F18 1 C12 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C13 END HET 0FS 24 HETNAM 0FS (5Z)-5-[3-(trifluoromethyl)benzylidene]-1,3-thiazolidin HETNAM 2 0FS e-2,4-dione FORMUL 0FS C11 H6 F3 N1 O2 S1 RESIDUE 0FT 41 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 C5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT C5A 4 C5 H6 H7 H8 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H9 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' H13 CONECT C3' 4 C4' O3' C2' H14 CONECT O3' 2 C3' H15 CONECT C2' 4 C1' C3' O2' H16 CONECT O2' 2 C2' H17 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C1' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 O5' CONECT H14 1 C3' CONECT H15 1 O3' CONECT H16 1 C2' CONECT H17 1 O2' END HET 0FT 41 HETNAM 0FT 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0FT methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0FT C13 H17 N5 O6 RESIDUE 0FU 17 CONECT C4 3 N3 C5 O4 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAA N1 CONECT NAA 3 C2 H1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAB C5 CONECT NAB 3 C6 H3 H4 CONECT C5 3 C4 C6 NAC CONECT NAC 3 C5 H7 H8 CONECT O4 2 C4 H71 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H3 1 NAB CONECT H4 1 NAB CONECT H7 1 NAC CONECT H8 1 NAC CONECT H71 1 O4 END HET 0FU 17 HETSYN 0FU 4-hydroxy-2,5,6-triaminopyrimidine HETNAM 0FU 2,5,6-triaminopyrimidin-4-ol FORMUL 0FU C4 H7 N5 O1 RESIDUE 0FV 39 CONECT C1 4 O1 C2 H1 H2 CONECT O1 2 C1 PA CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H3 H4 H5 CONECT C5 4 C3 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H11 H12 H13 CONECT C10 4 C8 H14 H15 H16 CONECT PA 4 O1 O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H17 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 2 PB H18 CONECT O2B 2 PB H19 CONECT O3B 1 PB CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 O2A CONECT H18 1 O1B CONECT H19 1 O2B END HET 0FV 39 HETSYN 0FV 2-fluorogeranyl diphosphate HETNAM 0FV (2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydroge HETNAM 2 0FV n diphosphate FORMUL 0FV C10 H19 F1 O7 P2 RESIDUE 0FW 53 CONECT OAA 1 CAX CONECT OAB 2 CAY HOAB CONECT OAC 1 CAZ CONECT OAD 2 CAX HOAD CONECT OAE 1 CAY CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAL HAG CONECT CAH 3 CAF CAM HAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CBA HAJ CONECT CAK 3 CAI CBB HAK CONECT CAL 3 CAG CBE HAL CONECT CAM 3 CAH CBE HAM CONECT CAN 3 CAS CBC HAN CONECT CAO 3 CAQ CBD HAO CONECT CAP 3 CAR CBD HAP CONECT CAQ 3 CAO CBF HAQ CONECT CAR 3 CAP CBF HAR CONECT CAS 3 CAN CBG HAS CONECT CAT 3 CBA CBB HAT CONECT CAU 3 CBC CBH HAU CONECT NAV 3 CAZ CBA HNAV CONECT OAW 2 CBB CBC CONECT CAX 3 OAA OAD CBG CONECT CAY 3 OAB OAE CBH CONECT CAZ 3 OAC NAV CBD CONECT CBA 3 CAJ CAT NAV CONECT CBB 3 CAK CAT OAW CONECT CBC 3 CAN CAU OAW CONECT CBD 3 CAO CAP CAZ CONECT CBE 3 CAL CAM CBF CONECT CBF 3 CAQ CAR CBE CONECT CBG 3 CAS CAX CBH CONECT CBH 3 CAU CAY CBG CONECT HOAB 1 OAB CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HNAV 1 NAV END HET 0FW 53 HETNAM 0FW 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2- HETNAM 2 0FW dicarboxylic acid FORMUL 0FW C27 H19 N1 O6 RESIDUE 0FX 62 CONECT O4P 2 P2 H1 CONECT P2 4 O4P O3P O1G OPP CONECT O3P 1 P2 CONECT O1G 2 P2 C1G CONECT C1G 4 O1G C2G O5G H2 CONECT C2G 4 C1G O2G C3G H3 CONECT O2G 2 C2G H4 CONECT C3G 4 C2G O3G C4G H5 CONECT O3G 2 C3G H6 CONECT C4G 4 C3G N4A C5G H7 CONECT N4A 3 C4G H8 H9 CONECT C5G 4 C4G C6G O5G H11 CONECT C6G 4 C5G H12 H13 H14 CONECT O5G 2 C1G C5G CONECT OPP 2 P2 P CONECT P 4 OPP O1P O2P O5 CONECT O1P 2 P H15 CONECT O2P 1 P CONECT O5 2 P C5 CONECT C5 4 O5 C4 H16 H17 CONECT C4 4 C5 O4 C3 H18 CONECT O4 2 C4 C1 CONECT C3 4 C4 O3 C2 H19 CONECT O3 2 C3 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 O4 C2 N11 H23 CONECT N11 3 C1 C61 C21 CONECT C61 3 N11 C51 H24 CONECT C51 3 C61 C5A C41 CONECT C5A 4 C51 H25 H26 H27 CONECT C21 3 N11 O21 N31 CONECT O21 1 C21 CONECT N31 3 C21 C41 H28 CONECT C41 3 C51 N31 O41 CONECT O41 1 C41 CONECT H1 1 O4P CONECT H2 1 C1G CONECT H3 1 C2G CONECT H4 1 O2G CONECT H5 1 C3G CONECT H6 1 O3G CONECT H7 1 C4G CONECT H8 1 N4A CONECT H9 1 N4A CONECT H11 1 C5G CONECT H12 1 C6G CONECT H13 1 C6G CONECT H14 1 C6G CONECT H15 1 O1P CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 C61 CONECT H25 1 C5A CONECT H26 1 C5A CONECT H27 1 C5A CONECT H28 1 N31 END HET 0FX 62 HETNAM 0FX dTDP-4-amino-4,6-dideoxyglucose FORMUL 0FX C16 H27 N3 O14 P2 RESIDUE 0FY 72 CONECT C34 3 C35 C33 H34 CONECT C14 3 C15 C13 H14 CONECT C28 3 C10 N27 H28 CONECT C25 3 C10 N26 H25 CONECT C35 3 C34 N36 H35 CONECT C37 3 C38 N36 H37 CONECT C8 3 C9 N7 H8 CONECT C10 3 C28 C25 C9 CONECT C33 3 C34 C38 N32 CONECT C38 3 C37 C33 F39 CONECT C9 3 C8 C10 N5 CONECT C15 3 C14 C18 N16 CONECT C13 3 C14 N12 S17 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H6 CONECT C3 3 C4 N2 N12 CONECT C1 3 C6 C11 N2 CONECT C30 3 C29 N32 O31 CONECT C21 4 C22 C20 H211 H212 CONECT C22 4 C21 C23 H222 H221 CONECT C20 4 C21 N19 H201 H202 CONECT C24 4 C23 N19 H242 H241 CONECT C23 4 C22 C24 C40 H23 CONECT C11 4 C1 H111 H113 H112 CONECT C40 4 C23 H402 H403 H401 CONECT C18 4 C15 N19 H181 H182 CONECT C29 4 C30 N26 H292 H291 CONECT N27 2 C28 N26 CONECT N16 2 C15 S17 CONECT N2 2 C3 C1 CONECT N26 3 C25 C29 N27 CONECT N5 3 C9 C4 C6 CONECT N36 3 C35 C37 H36 CONECT N7 3 C8 C4 H7 CONECT N32 3 C33 C30 H32 CONECT N12 3 C13 C3 H12 CONECT N19 4 C20 C24 C18 H19 CONECT O31 1 C30 CONECT F39 1 C38 CONECT S17 2 C13 N16 CONECT H34 1 C34 CONECT H14 1 C14 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H222 1 C22 CONECT H221 1 C22 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H23 1 C23 CONECT H111 1 C11 CONECT H113 1 C11 CONECT H112 1 C11 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H401 1 C40 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H32 1 N32 CONECT H12 1 N12 CONECT H36 1 N36 CONECT H7 1 N7 CONECT H19 1 N19 END HET 0FY 72 HETNAM 0FY 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H HETNAM 2 0FY -pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperid HETNAM 3 0FY inium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a HETNAM 4 0FY ]pyrazin-1-ium FORMUL 0FY C27 H32 F1 N10 O1 S1 3+ RESIDUE 0FZ 38 CONECT CAB 4 OAR H1 H2 H3 CONECT OAR 2 CAB CAX CONECT CAX 3 OAR CAM CAW CONECT CAM 3 CAX CAT H4 CONECT CAW 3 CAX CAL H5 CONECT CAL 3 CAW CAG H6 CONECT CAG 3 CAL CAT CAS CONECT CAT 3 CAM CAG CAO CONECT CAO 4 CAT CAN H7 H8 CONECT CAN 4 CAO NAP H9 H10 CONECT NAP 2 CAN CAS CONECT CAS 3 CAG NAP CAU CONECT CAU 3 CAS CAI CAH CONECT CAI 3 CAU CAK H14 CONECT CAK 3 CAI CAV H15 CONECT CAH 3 CAU CAJ H16 CONECT CAJ 3 CAH CAV H17 CONECT CAV 3 CAK CAJ SAY CONECT SAY 4 CAV OAE OAF NAC CONECT OAE 1 SAY CONECT OAF 1 SAY CONECT NAC 3 SAY H18 H19 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAW CONECT H6 1 CAL CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAN CONECT H10 1 CAN CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAH CONECT H17 1 CAJ CONECT H18 1 NAC CONECT H19 1 NAC END HET 0FZ 38 HETNAM 0FZ 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfona HETNAM 2 0FZ mide FORMUL 0FZ C16 H16 N2 O3 S1 RESIDUE 0G 38 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 O6 C5 N1 CONECT O6 1 C6 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H21 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 END HET 0G 38 HETNAM 0G L-GUANOSINE-5'-MONOPHOSPHATE FORMUL 0G C10 H14 N5 O8 P1 RESIDUE 0G0 38 CONECT C4 3 C5 N3 O4 CONECT C5 3 C4 C6 F5A CONECT C6 3 C5 N1 H1 CONECT C7 4 C8 N1 H2 H3 CONECT C8 3 C7 C9 N5 CONECT C9 3 C8 N7 H4 CONECT N1 3 C6 C7 C2 CONECT N3 3 C4 C2 H5 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT O4 1 C4 CONECT F5A 1 C5 CONECT N5 2 C8 N6 CONECT N6 2 N5 N7 CONECT N7 3 C9 N6 C1' CONECT C1' 4 N7 O4' C2' H6 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' H10 CONECT C3' 4 C4' O3' C2' H11 CONECT O3' 2 C3' H12 CONECT C2' 4 C1' C3' O2' H13 CONECT O2' 2 C2' H14 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O5' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C2' CONECT H14 1 O2' END HET 0G0 38 HETNAM 0G0 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl] HETNAM 2 0G0 methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine FORMUL 0G0 C12 H14 F1 N5 O6 RESIDUE 0G1 56 CONECT CBE 4 OBD H1 H2 H3 CONECT OBD 2 CBE CBA CONECT CBA 3 OBD CBB CAZ CONECT CBB 3 CBA CBC H4 CONECT CBC 3 CBB CAX H5 CONECT CAZ 3 CBA CAY H6 CONECT CAY 3 CAZ CAX H7 CONECT CAX 3 CBC CAY CAG CONECT CAG 3 CAX CAH CAF CONECT CAH 3 CAG CAA CAI CONECT CAA 3 CAH CAB H8 CONECT CAB 3 CAA CAC H9 CONECT CAC 3 CAB CAJ CAD CONECT CAJ 4 CAC CAK CAM OAL CONECT CAK 4 CAJ CAO H10 H11 CONECT CAO 4 CAK H12 H13 H14 CONECT CAM 4 CAJ CAN H15 H16 CONECT CAN 4 CAM H17 H18 H19 CONECT OAL 2 CAJ H20 CONECT CAD 3 CAC CAI H21 CONECT CAI 3 CAH CAD NAE CONECT NAE 3 CAI CAF H22 CONECT CAF 3 CAG NAE CAP CONECT CAP 3 CAF CAT NAQ CONECT CAT 3 CAP SAS CAU CONECT SAS 2 CAT CAW CONECT CAW 3 SAS CAV H23 CONECT CAV 3 CAW CAU H24 CONECT CAU 3 CAT CAV NAR CONECT NAR 3 CAU NAQ H25 CONECT NAQ 2 CAP NAR CONECT H1 1 CBE CONECT H2 1 CBE CONECT H3 1 CBE CONECT H4 1 CBB CONECT H5 1 CBC CONECT H6 1 CAZ CONECT H7 1 CAY CONECT H8 1 CAA CONECT H9 1 CAB CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 OAL CONECT H21 1 CAD CONECT H22 1 NAE CONECT H23 1 CAW CONECT H24 1 CAV CONECT H25 1 NAR END HET 0G1 56 HETNAM 0G1 3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl) HETNAM 2 0G1 -1H-indol-6-yl]pentan-3-ol FORMUL 0G1 C25 H25 N3 O2 S1 RESIDUE 0G2 52 CONECT CBB 4 CAY H1 H2 H3 CONECT CAY 4 CBB CAS H4 H5 CONECT CAS 4 CAY CAZ OBA CAH CONECT CAZ 4 CAS CBC H6 H7 CONECT CBC 4 CAZ H8 H9 H10 CONECT OBA 2 CAS H11 CONECT CAH 3 CAS CAI CAG CONECT CAI 3 CAH CAD H12 CONECT CAG 3 CAH CAF H13 CONECT CAF 3 CAG CAE H14 CONECT CAE 3 CAF CAB CAD CONECT CAB 3 CAE CAA H15 CONECT CAD 3 CAI CAE NAC CONECT NAC 3 CAD CAA H16 CONECT CAA 3 CAB NAC CAJ CONECT CAJ 3 CAA NAK CAM CONECT NAK 3 CAJ NAL H17 CONECT NAL 2 NAK CAN CONECT CAN 3 NAL CAO CAM CONECT CAO 3 CAN CAP H18 CONECT CAM 3 CAJ CAN SAQ CONECT SAQ 2 CAM CAP CONECT CAP 3 CAO SAQ CAR CONECT CAR 3 CAP CAT CAX CONECT CAT 3 CAR CAU H19 CONECT CAU 3 CAT CAV H20 CONECT CAV 3 CAU CAW H21 CONECT CAW 3 CAV CAX H22 CONECT CAX 3 CAR CAW H23 CONECT H1 1 CBB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAZ CONECT H7 1 CAZ CONECT H8 1 CBC CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 OBA CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAF CONECT H15 1 CAB CONECT H16 1 NAC CONECT H17 1 NAK CONECT H18 1 CAO CONECT H19 1 CAT CONECT H20 1 CAU CONECT H21 1 CAV CONECT H22 1 CAW CONECT H23 1 CAX END HET 0G2 52 HETNAM 0G2 3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6 HETNAM 2 0G2 -yl]pentan-3-ol FORMUL 0G2 C24 H23 N3 O1 S1 RESIDUE 0G3 71 CONECT C 3 C1 C31 F CONECT O 1 C20 CONECT O1 1 C14 CONECT C14 3 O1 C15 N2 CONECT C15 3 C14 C23 C16 CONECT C23 3 C15 C19 H1 CONECT C19 3 C23 N3 C18 CONECT N3 3 C19 C20 H2 CONECT C20 3 O N3 C21 CONECT C21 4 C20 C22 H3 H4 CONECT C22 4 C21 H5 H6 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C16 H9 CONECT C16 3 C15 C17 H10 CONECT N2 3 C14 C13 H11 CONECT C13 3 N2 C12 C24 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H13 CONECT C24 3 C13 C25 H14 CONECT C25 3 C24 C10 H15 CONECT C10 3 C11 C25 N1 CONECT N1 3 C10 C9 H16 CONECT C9 3 N1 N C26 CONECT N 2 C9 C8 CONECT C8 3 N C7 H17 CONECT C7 3 C8 C6 H18 CONECT C26 3 C9 C6 H19 CONECT C6 3 C7 C26 C5 CONECT C5 3 C6 N4 C4 CONECT N4 3 C5 C27 C28 CONECT C27 4 N4 H20 H21 H22 CONECT C28 3 N4 S N5 CONECT S 2 C28 C29 CONECT C29 4 S H23 H24 H25 CONECT N5 2 C28 C4 CONECT C4 3 C5 N5 C3 CONECT C3 3 C4 C2 C30 CONECT C2 3 C3 C1 H26 CONECT C1 3 C C2 H27 CONECT C30 3 C3 C31 H28 CONECT C31 3 C C30 H29 CONECT F 1 C CONECT H1 1 C23 CONECT H2 1 N3 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 N2 CONECT H12 1 C12 CONECT H13 1 C11 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 N1 CONECT H17 1 C8 CONECT H18 1 C7 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C2 CONECT H27 1 C1 CONECT H28 1 C30 CONECT H29 1 C31 END HET 0G3 71 HETNAM 0G3 N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl- HETNAM 2 0G3 imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylam HETNAM 3 0G3 ino)benzamide FORMUL 0G3 C32 H29 F N6 O2 S RESIDUE 0G4 42 CONECT F5 1 C5 CONECT C5 3 F5 C4 C6 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H1 H2 CONECT N3 2 C4 C2 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT C6 3 C5 N1 H3 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' S3' H5 H6 CONECT S3' 2 C2' C4' CONECT C4' 4 O4' S3' C5' H7 CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H10 CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B N3B CONECT O2B 2 PB H11 CONECT O1B 1 PB CONECT N3B 3 PB PG H12 CONECT PG 4 N3B O3G O1G O2C CONECT O3G 2 PG H13 CONECT O1G 1 PG CONECT O2C 2 PG H14 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C6 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 C2' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 O2A CONECT H11 1 O2B CONECT H12 1 N3B CONECT H13 1 O3G CONECT H14 1 O2C END HET 0G4 42 HETSYN 0G4 dCTP analog HETNAM 0G4 [[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyr HETNAM 2 0G4 imidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosp HETNAM 3 0G4 horyl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid FORMUL 0G4 C8 H14 F1 N4 O11 P3 S1 RESIDUE 0G5 33 CONECT N2 3 C11 H2 H1 CONECT N4 3 C15 C16 H5 CONECT C11 4 N2 C12 C13 H13 CONECT C12 3 C11 O5 OXT CONECT C13 4 C11 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 N4 C14 H18 H19 CONECT C16 3 N4 C17 O6 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 H21 CONECT C20 3 C19 C21 H22 CONECT C21 3 C20 C22 I CONECT C22 3 C17 C21 H23 CONECT O5 1 C12 CONECT O6 1 C16 CONECT I 1 C21 CONECT H2 1 N2 CONECT H5 1 N4 CONECT H13 1 C11 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT CONECT H1 1 N2 END HET 0G5 33 HETNAM 0G5 N~5~-(3-iodobenzoyl)-L-ornithine FORMUL 0G5 C12 H15 I1 N2 O3 RESIDUE 0G6 65 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG1 HD21 HD3 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 O2 C3 H33 CONECT O2 2 C2 H34 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD3 HG21 HG31 CONECT CD3 4 CG2 NE HD22 HD31 CONECT NE 3 CD3 CZ1 HE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HH11 HH12 CONECT NH2 3 CZ1 HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG21 1 CG2 CONECT HG31 1 CG2 CONECT HD22 1 CD3 CONECT HD31 1 CD3 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C3 CONECT H21 1 C3 CONECT H33 1 C2 CONECT H34 1 O2 END HET 0G6 65 HETSYN 0G6 PPACK HETNAM 0G6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino HETNAM 2 0G6 }-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide FORMUL 0G6 C21 H34 Cl N6 O3 RESIDUE 0G7 62 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB HBA CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 CB1 CD HG1 H31 CONECT CD 4 N1 CG1 HD H29 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 C3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 CB2 CD3 HG2 HG2A CONECT CD3 4 CG2 NE HD3 HD3A CONECT NE 3 CD3 CZ1 HNE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HNH1 HNHA CONECT NH2 2 CZ1 HNH2 CONECT C3 4 C2 CL1 H3 H3A CONECT CL1 1 C3 CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT H31 1 CG1 CONECT HD 1 CD CONECT H29 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT H3 1 C3 CONECT H3A 1 C3 END HET 0G7 62 HETSYN 0G7 d-Phe-Pro-Arg chloromethylketone (PPACK) HETNAM 0G7 D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo HETNAM 2 0G7 hexan-3-yl]-L-prolinamide FORMUL 0G7 C21 H31 Cl N6 O3 RESIDUE 0G8 36 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N1 H4 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' S3' H6 H7 CONECT S3' 2 C2' C4' CONECT C4' 4 O4' S3' C5' H8 CONECT C5' 4 C4' O5' H9 H10 CONECT O5' 2 C5' PA CONECT PA 4 O5' O2A O1A O3A CONECT O2A 1 PA CONECT O1A 2 PA H11 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O3B O2B CONECT O1B 2 PB H12 CONECT O3B 2 PB H13 CONECT O2B 1 PB CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C4' CONECT H9 1 C5' CONECT H10 1 C5' CONECT H11 1 O1A CONECT H12 1 O1B CONECT H13 1 O3B END HET 0G8 36 HETNAM 0G8 [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathi HETNAM 2 0G8 olan-2-yl]methyl trihydrogen diphosphate FORMUL 0G8 C8 H13 N3 O9 P2 S1 RESIDUE 0GA 27 CONECT OAD 1 CAL CONECT CAL 3 OAD OAB CAN CONECT OAB 2 CAL H1 CONECT CAN 3 CAL CAG OAK CONECT CAG 3 CAN CAA H2 CONECT CAA 4 CAG H3 H4 H5 CONECT OAK 2 CAN CAP CONECT CAP 3 OAK CAI CAO CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAO 3 CAP OAF CAQ CONECT OAF 2 CAO H9 CONECT CAQ 3 CAJ CAO CAM CONECT CAM 3 CAQ OAC OAE CONECT OAC 2 CAM H10 CONECT OAE 1 CAM CONECT H1 1 OAB CONECT H2 1 CAG CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 OAF CONECT H10 1 OAC END HET 0GA 27 HETNAM 0GA 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic HETNAM 2 0GA acid FORMUL 0GA C11 H10 O6 RESIDUE 0GD 47 CONECT C08 4 C04 H081 H082 H083 CONECT C04 3 C08 C05 C03 CONECT C05 3 C04 C06 H05 CONECT C03 3 C04 C02 H03 CONECT C02 3 C03 N07 N01 CONECT N07 3 C02 H071 H072 CONECT N01 2 C02 C06 CONECT C06 3 C05 N01 C09 CONECT C09 3 C06 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C14 3 C09 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 C15 CONECT C15 4 C12 N16 H151 H152 CONECT N16 3 C15 C17 H16 CONECT C17 4 N16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 F25 C22 CONECT F25 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H071 1 N07 CONECT H072 1 N07 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H16 1 N16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H23 1 C23 END HET 0GD 47 HETNAM 0GD 6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4- HETNAM 2 0GD methylpyridin-2-amine FORMUL 0GD C21 H22 F1 N3 RESIDUE 0GE 80 CONECT C11 3 C21 C8A S CONECT C21 3 C11 C3 H21 CONECT C3 3 C21 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N3 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C11 C4A C8 CONECT N3 3 C5 CM1 CM2 CONECT CM1 4 N3 HM11 HM12 HM13 CONECT CM2 4 N3 HM21 HM22 HM23 CONECT S 4 C11 O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 CM H37 CONECT O2 2 C2 H38 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH1 CONECT NH2 3 CZ HH21 HH22 CONECT CM 4 C2 CL HM1 HM2 CONECT CL 1 CM CONECT H21 1 C21 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT H37 1 C2 CONECT H38 1 O2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0GE 80 HETSYN 0GE 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form HETNAM 0GE N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha- HETNAM 2 0GE glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydrox HETNAM 3 0GE yhexan-3-yl]glycinamide FORMUL 0GE C26 H38 Cl N7 O7 S RESIDUE 0GF 18 CONECT C23 3 C24 O7 OXT CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 BR CONECT C28 3 C27 C29 H25 CONECT C29 3 C24 C28 H26 CONECT C30 4 C26 H27 H28 H29 CONECT O7 1 C23 CONECT BR 1 C27 CONECT H24 1 C25 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 CONECT OXT 2 C23 HXT CONECT HXT 1 OXT END HET 0GF 18 HETNAM 0GF 4-bromo-3-methylbenzoic acid FORMUL 0GF C8 H7 Br1 O2 RESIDUE 0GG 35 CONECT N4 3 C31 H4 H2 CONECT N6 3 C33 C34 H7 CONECT C31 4 N4 C32 C33 H32 CONECT C32 3 C31 O8 OXT CONECT C33 4 N6 C31 H33 H34 CONECT C34 3 N6 C35 O9 CONECT C35 4 C34 C36 H35 H36 CONECT C36 3 C35 C37 C41 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 O10 CONECT C39 3 C38 C40 O11 CONECT C40 3 C39 C41 H38 CONECT C41 3 C36 C40 H39 CONECT C42 4 O10 H40 H41 H42 CONECT O8 1 C32 CONECT O9 1 C34 CONECT O10 2 C38 C42 CONECT O11 2 C39 H45 CONECT H4 1 N4 CONECT H7 1 N6 CONECT H32 1 C31 CONECT H33 1 C33 CONECT H34 1 C33 CONECT H35 1 C35 CONECT H36 1 C35 CONECT H37 1 C37 CONECT H38 1 C40 CONECT H39 1 C41 CONECT H40 1 C42 CONECT H41 1 C42 CONECT H42 1 C42 CONECT H45 1 O11 CONECT H2 1 N4 CONECT OXT 2 C32 HXT CONECT HXT 1 OXT END HET 0GG 35 HETNAM 0GG 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine FORMUL 0GG C12 H16 N2 O5 RESIDUE 0GH 94 CONECT CBK 4 CBL H1 H2 H3 CONECT CBL 4 CBK CBM CBN H4 CONECT CBM 4 CBL H5 H6 H7 CONECT CBN 4 CBL NBO H8 H9 CONECT NBO 3 CBN CBP H10 CONECT CBP 3 NBO OBV CBG CONECT OBV 1 CBP CONECT CBG 4 CBP CBH NBF H11 CONECT CBH 4 CBG CBJ OBI H12 CONECT CBJ 4 CBH H13 H14 H15 CONECT OBI 2 CBH H16 CONECT NBF 3 CBG CAX H17 CONECT CAX 4 NBF CAW H19 H20 CONECT CAW 4 CAX CAY NAV H21 CONECT CAY 4 CAW CAZ H22 H23 CONECT CAZ 3 CAY CBA CBE CONECT CBA 3 CAZ CBB H24 CONECT CBB 3 CBA CBC H25 CONECT CBC 3 CBB CBD H26 CONECT CBD 3 CBC CBE H27 CONECT CBE 3 CAZ CBD H28 CONECT NAV 3 CAW CAT H29 CONECT CAT 3 NAV OAU CAP CONECT OAU 1 CAT CONECT CAP 3 CAT CAQ CAO CONECT CAQ 3 CAP CAR H30 CONECT CAO 3 CAP CAN H31 CONECT CAN 3 CAO NAE CAS CONECT NAE 3 CAN CBT SAB CONECT CBT 4 NAE H32 H33 H34 CONECT SAB 4 NAE OAC OAD CAA CONECT OAC 1 SAB CONECT OAD 1 SAB CONECT CAA 4 SAB H35 H36 H37 CONECT CAS 3 CAN CAR H38 CONECT CAR 3 CAQ CAS CAL CONECT CAL 3 CAR OAM NBQ CONECT OAM 1 CAL CONECT NBQ 3 CAL CBR H39 CONECT CBR 4 NBQ CBS CAI H40 CONECT CBS 4 CBR H41 H42 H43 CONECT CAI 3 CBR CAH CAJ CONECT CAH 3 CAI CAG H44 CONECT CAG 3 CAH CAF H45 CONECT CAF 3 CAG CAK H46 CONECT CAK 3 CAF CAJ H47 CONECT CAJ 3 CAI CAK H48 CONECT H1 1 CBK CONECT H2 1 CBK CONECT H3 1 CBK CONECT H4 1 CBL CONECT H5 1 CBM CONECT H6 1 CBM CONECT H7 1 CBM CONECT H8 1 CBN CONECT H9 1 CBN CONECT H10 1 NBO CONECT H11 1 CBG CONECT H12 1 CBH CONECT H13 1 CBJ CONECT H14 1 CBJ CONECT H15 1 CBJ CONECT H16 1 OBI CONECT H17 1 NBF CONECT H19 1 CAX CONECT H20 1 CAX CONECT H21 1 CAW CONECT H22 1 CAY CONECT H23 1 CAY CONECT H24 1 CBA CONECT H25 1 CBB CONECT H26 1 CBC CONECT H27 1 CBD CONECT H28 1 CBE CONECT H29 1 NAV CONECT H30 1 CAQ CONECT H31 1 CAO CONECT H32 1 CBT CONECT H33 1 CBT CONECT H34 1 CBT CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 CAA CONECT H38 1 CAS CONECT H39 1 NBQ CONECT H40 1 CBR CONECT H41 1 CBS CONECT H42 1 CBS CONECT H43 1 CBS CONECT H44 1 CAH CONECT H45 1 CAG CONECT H46 1 CAF CONECT H47 1 CAK CONECT H48 1 CAJ END HET 0GH 94 HETNAM 0GH N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino] HETNAM 2 0GH -1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl( HETNAM 3 0GH methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1, HETNAM 4 0GH 3-dicarboxamide FORMUL 0GH C35 H47 N5 O6 S1 RESIDUE 0GI 42 CONECT C10 4 C8 C11 H1 H2 CONECT C13 4 C1 C14 H3 H4 CONECT C15 4 C14 H5 H6 H7 CONECT C1 3 C13 C2 C6 CONECT C2 3 C1 C3 H8 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H9 CONECT C7 3 C8 C9 N1 CONECT C8 3 C10 C5 C7 CONECT C9 3 C7 O1 O2 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 O3 O4 CONECT C14 4 C13 C15 C16 H12 CONECT C16 4 C14 H13 H14 H15 CONECT N1 3 C4 C7 H16 CONECT N2 3 C3 O5 O6 CONECT O1 1 C9 CONECT O2 2 C9 H17 CONECT O3 2 C12 H18 CONECT O4 1 C12 CONECT O5 1 N2 CONECT O6 1 N2 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C2 CONECT H9 1 C6 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 N1 CONECT H17 1 O2 CONECT H18 1 O3 END HET 0GI 42 HETNAM 0GI 3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H HETNAM 2 0GI -indole-2-carboxylic acid FORMUL 0GI C16 H18 N2 O6 RESIDUE 0GJ 54 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 4 CA2 O2 C3 H27 CONECT O2 2 C2 H28 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD2 HD3 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT H1 1 N1 CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H3 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H27 1 C2 CONECT H28 1 O2 CONECT H11 1 C3 CONECT H21 1 C3 END HET 0GJ 54 HETNAM 0GJ L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino} HETNAM 2 0GJ -1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide FORMUL 0GJ C14 H28 Cl N6 O5 RESIDUE 0GM 123 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB1 HB1A CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB2 HB2A CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT N 3 C CA1 HN CONECT CA1 4 N C1 CB HA1 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 N4 CONECT OE1 1 CD CONECT N1 3 C1 CA2 HN1 CONECT CA2 4 N1 CB3 CH HA2 CONECT CB3 4 CA2 CG1 HB3 HB3A CONECT CG1 4 CB3 CD1 CD2 HG1 CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CD2 4 CG1 HD2 HD2A HD2B CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HOH CONECT CM 4 CH C2 HM HMA CONECT C2 3 CM O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN2 CONECT CA3 4 N2 C3 CB4 HA3 CONECT C3 3 CA3 O3 N3 CONECT O3 1 C3 CONECT CB4 4 CA3 CG2 HB4 HB4A CONECT CG2 4 CB4 CD3 CD4 H17 CONECT CD3 4 CG2 HD3 HD3A H13 CONECT CD4 4 CG2 HD4 HD4A HD4B CONECT N3 3 C3 CA4 HN3 CONECT CA4 4 N3 CG3 HA4 HA4A CONECT CG3 3 CA4 CD5 CD6 CONECT CD5 3 CG3 CE1 HD5 CONECT CD6 3 CG3 CE2 HD6 CONECT CE1 3 CD5 CZ CB5 CONECT CE2 3 CD6 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CB5 4 CE1 N4 HB5 HB5A CONECT N4 3 CD CB5 HN4 CONECT HA 1 CA CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT HN 1 N CONECT HA1 1 CA1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HN1 1 N1 CONECT HA2 1 CA2 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HG1 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HH 1 CH CONECT HOH 1 OH CONECT HM 1 CM CONECT HMA 1 CM CONECT HN2 1 N2 CONECT HA3 1 CA3 CONECT HB4 1 CB4 CONECT HB4A 1 CB4 CONECT H17 1 CG2 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT H13 1 CD3 CONECT HD4 1 CD4 CONECT HD4A 1 CD4 CONECT HD4B 1 CD4 CONECT HN3 1 N3 CONECT HA4 1 CA4 CONECT HA4A 1 CA4 CONECT HD5 1 CD5 CONECT HD6 1 CD6 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HB5 1 CB5 CONECT HB5A 1 CB5 CONECT HN4 1 N4 END HET 0GM 123 HETSYN 0GM CP-129,541 HETNAM 0GM N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4 HETNAM 2 0GM ,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tric HETNAM 3 0GM osa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(nap HETNAM 4 0GM hthalen-1-ylmethyl)propanamide FORMUL 0GM C51 H61 N5 O6 RESIDUE 0GO 88 CONECT N1 3 C2 C5 C15 CONECT C2 4 N1 C3 C6 C9 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 N1 C4 H6 H7 CONECT C6 4 C2 C7 H8 H9 CONECT C7 4 C6 N8 H10 H11 CONECT N8 3 C7 C9 C11 CONECT C9 3 C2 N8 O10 CONECT O10 1 C9 CONECT C11 4 N8 C12 C18 H12 CONECT C12 3 C11 N13 O14 CONECT N13 3 C12 C19 H13 CONECT O14 1 C12 CONECT C15 4 N1 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 H18 H19 H20 CONECT C18 4 C11 H21 H22 H23 CONECT C19 4 N13 C20 C24 H24 CONECT C20 4 C19 C21 O31 H25 CONECT C21 4 C20 N22 H26 H27 CONECT N22 3 C21 C23 H28 CONECT C23 4 N22 C32 H30 H31 CONECT C24 4 C19 C25 H32 H33 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C28 H35 CONECT C28 3 C27 C29 H36 CONECT C29 3 C28 C30 H37 CONECT C30 3 C25 C29 H38 CONECT O31 2 C20 H39 CONECT C32 3 C23 C33 C37 CONECT C33 3 C32 C34 H40 CONECT C34 3 C33 C35 H41 CONECT C35 3 C34 C36 H42 CONECT C36 3 C35 C37 C38 CONECT C37 3 C32 C36 H43 CONECT C38 4 C36 C39 C40 H44 CONECT C39 4 C38 H45 H46 H47 CONECT C40 4 C38 H48 H49 H50 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C11 CONECT H13 1 N13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 N22 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C24 CONECT H33 1 C24 CONECT H34 1 C26 CONECT H35 1 C27 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 C30 CONECT H39 1 O31 CONECT H40 1 C33 CONECT H41 1 C34 CONECT H42 1 C35 CONECT H43 1 C37 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C39 CONECT H47 1 C39 CONECT H48 1 C40 CONECT H49 1 C40 CONECT H50 1 C40 END HET 0GO 88 HETNAM 0GO (2S)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(propan-2-yl)b HETNAM 2 0GO enzyl]amino}butan-2-yl]-2-[(5S)-6-oxo-1-propyl-1,7-diaz HETNAM 3 0GO aspiro[4.4]non-7-yl]propanamide FORMUL 0GO C33 H48 N4 O3 RESIDUE 0GQ 121 CONECT NB 3 CM1 HNB1 HNB2 CONECT CM1 4 NB CM2 CM5 HM1 CONECT CM2 4 CM1 CM3 HM21 HM22 CONECT CM5 4 CM1 CM4 HM51 HM52 CONECT CM3 4 CM2 NM HM31 HM32 CONECT NM 3 CM3 CM4 C CONECT CM4 4 CM5 NM HM41 HM42 CONECT C 3 NM O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C1 CB1 H1 CONECT CB1 4 N1 CA1 HB31 HB21 CONECT CA1 4 CB1 C2 HA1 HA2 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA2 H2 CONECT CA2 4 N2 CB2 CH HA3 CONECT CB2 4 CA2 CG1 HB22 HB32 CONECT CG1 4 CB2 CD11 CD21 HG CONECT CD11 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE21 HD23 HD22 CONECT CE11 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD21 CZ1 HE23 HE22 CONECT CZ1 4 CE11 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH C3 HM11 HM2 CONECT C3 3 CM O3 N3 CONECT O3 1 C3 CONECT N3 3 C3 CA3 H3 CONECT CA3 4 N3 C4 CB3 HA4 CONECT C4 3 CA3 O4 N4 CONECT O4 1 C4 CONECT CB3 4 CA3 CG11 CG2 HB CONECT CG11 4 CB3 CD12 HG12 HG13 CONECT CG2 4 CB3 HG21 HG22 HG23 CONECT CD12 4 CG11 HD11 HD14 HD15 CONECT N4 3 C4 CA4 HN2 CONECT CA4 4 N4 CP HCA1 HCA2 CONECT CP 3 CA4 CQ1 CQ2 CONECT CQ1 3 CP NR1 HQ1 CONECT CQ2 3 CP NQ2 NR2 CONECT NR1 2 CQ1 CS CONECT NQ2 3 CQ2 HQ21 HQ22 CONECT NR2 2 CQ2 CS CONECT CS 3 NR1 NR2 CS1 CONECT CS1 4 CS HS11 HS12 HS13 CONECT HNB1 1 NB CONECT HNB2 1 NB CONECT HM1 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM51 1 CM5 CONECT HM52 1 CM5 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HB31 1 CB1 CONECT HB21 1 CB1 CONECT HA1 1 CA1 CONECT HA2 1 CA1 CONECT H2 1 N2 CONECT HA3 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG 1 CG1 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH 1 CH CONECT HO 1 OH CONECT HM11 1 CM CONECT HM2 1 CM CONECT H3 1 N3 CONECT HA4 1 CA3 CONECT HB 1 CB3 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD12 CONECT HD14 1 CD12 CONECT HD15 1 CD12 CONECT HN2 1 N4 CONECT HCA1 1 CA4 CONECT HCA2 1 CA4 CONECT HQ1 1 CQ1 CONECT HQ21 1 NQ2 CONECT HQ22 1 NQ2 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS13 1 CS1 END HET 0GQ 121 HETNAM 0GQ 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin HETNAM 2 0GQ -5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S) HETNAM 3 0GQ -1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazah HETNAM 4 0GQ exadec-1-yl}piperidine-1-carboxamide FORMUL 0GQ C41 H64 N10 O6 RESIDUE 0GR 55 CONECT C2 3 C4 O3 N CONECT C4 3 C2 C5 O8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 O8 H7 CONECT O3 1 C2 CONECT O8 2 C4 C7 CONECT N 3 C2 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 OXT CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 NE1 HD1 CONECT CD21 3 CG1 CE2 CE3 CONECT NE1 3 CD11 CE2 HE1 CONECT CE2 3 CD21 NE1 CZ2 CONECT CE3 3 CD21 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD11 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 0GR 55 HETNAM 0GR N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan FORMUL 0GR C22 H25 N3 O5 RESIDUE 0GS 55 CONECT BR1 1 C2 CONECT C2 3 BR1 C3 C8 CONECT C3 3 C2 C4 N53 CONECT C4 3 C3 C5 F52 CONECT C5 3 C4 C7 H1 CONECT C7 3 C5 C8 C10 CONECT C8 3 C2 C7 H2 CONECT C10 4 C7 C13 H3 H4 CONECT C13 4 C10 C15 C23 H5 CONECT C15 4 C13 C17 O50 H6 CONECT C17 4 C15 C19 N28 H7 CONECT C19 4 C17 S22 H8 H9 CONECT S22 4 C19 C23 O26 O27 CONECT C23 4 C13 S22 H10 H11 CONECT O26 1 S22 CONECT O27 1 S22 CONECT N28 3 C17 C30 H12 CONECT C30 4 N28 C33 H14 H15 CONECT C33 3 C30 C34 C41 CONECT C34 3 C33 C36 H16 CONECT C36 3 C34 C37 C43 CONECT C37 3 C36 C39 H17 CONECT C39 3 C37 C41 H18 CONECT C41 3 C33 C39 H19 CONECT C43 4 C36 F44 F45 C46 CONECT F44 1 C43 CONECT F45 1 C43 CONECT C46 4 C43 H20 H21 H22 CONECT O50 2 C15 H23 CONECT F52 1 C4 CONECT N53 3 C3 H24 H25 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 N28 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C34 CONECT H17 1 C37 CONECT H18 1 C39 CONECT H19 1 C41 CONECT H20 1 C46 CONECT H21 1 C46 CONECT H22 1 C46 CONECT H23 1 O50 CONECT H24 1 N53 CONECT H25 1 N53 END HET 0GS 55 HETNAM 0GS (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1, HETNAM 2 0GS 1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4- HETNAM 3 0GS ol 1,1-dioxide FORMUL 0GS C21 H24 Br1 F3 N2 O3 S1 RESIDUE 0GT 69 CONECT F1 1 C2 CONECT C2 4 F1 F4 C5 H1 CONECT F4 1 C2 CONECT C5 4 C2 C8 H2 H3 CONECT C8 3 C5 C9 C14 CONECT C9 3 C8 N11 H4 CONECT N11 3 C9 C13 H5 CONECT C13 3 N11 C14 C20 CONECT C14 3 C8 C13 C15 CONECT C15 3 C14 C17 H6 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C20 H7 CONECT C20 3 C13 C18 H8 CONECT C22 4 C17 C25 H9 H10 CONECT C25 4 C22 C27 C35 H11 CONECT C27 4 C25 C29 O68 H12 CONECT C29 4 C27 C31 N40 H13 CONECT C31 4 C29 S34 H14 H15 CONECT S34 4 C31 C35 O38 O39 CONECT C35 4 C25 S34 H16 H17 CONECT O38 1 S34 CONECT O39 1 S34 CONECT N40 3 C29 C42 H18 CONECT C42 4 N40 C45 H20 H21 CONECT C45 3 C42 C46 C53 CONECT C46 3 C45 C48 H22 CONECT C48 3 C46 C49 C55 CONECT C49 3 C48 C51 H23 CONECT C51 3 C49 C53 H24 CONECT C53 3 C45 C51 H25 CONECT C55 4 C48 C56 C60 C64 CONECT C56 4 C55 H26 H27 H28 CONECT C60 4 C55 H29 H30 H31 CONECT C64 4 C55 H32 H33 H34 CONECT O68 2 C27 H35 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C9 CONECT H5 1 N11 CONECT H6 1 C15 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 N40 CONECT H20 1 C42 CONECT H21 1 C42 CONECT H22 1 C46 CONECT H23 1 C49 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C56 CONECT H27 1 C56 CONECT H28 1 C56 CONECT H29 1 C60 CONECT H30 1 C60 CONECT H31 1 C60 CONECT H32 1 C64 CONECT H33 1 C64 CONECT H34 1 C64 CONECT H35 1 O68 END HET 0GT 69 HETNAM 0GT (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-dif HETNAM 2 0GT luoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyra HETNAM 3 0GT n-4-ol 1,1-dioxide FORMUL 0GT C27 H34 F2 N2 O3 S1 RESIDUE 0GU 78 CONECT F1 1 C2 CONECT C2 4 F1 C3 C75 F78 CONECT C3 4 C2 C6 H1 H2 CONECT C6 4 C3 C9 H3 H4 CONECT C9 4 C6 C10 C16 C72 CONECT C10 4 C9 N13 H5 H6 CONECT N13 3 C10 C15 H7 CONECT C15 3 N13 C16 C22 CONECT C16 3 C9 C15 C17 CONECT C17 3 C16 C19 H8 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C22 H9 CONECT C22 3 C15 C20 F23 CONECT F23 1 C22 CONECT C24 4 C19 C27 H10 H11 CONECT C27 4 C24 C29 C37 H12 CONECT C29 4 C27 C31 O70 H13 CONECT C31 4 C29 C33 N42 H14 CONECT C33 4 C31 S36 H15 H16 CONECT S36 4 C33 C37 O40 O41 CONECT C37 4 C27 S36 H17 H18 CONECT O40 1 S36 CONECT O41 1 S36 CONECT N42 3 C31 C44 H19 CONECT C44 4 N42 C47 H21 H22 CONECT C47 3 C44 C48 C55 CONECT C48 3 C47 C50 H23 CONECT C50 3 C48 C51 C57 CONECT C51 3 C50 C53 H24 CONECT C53 3 C51 C55 H25 CONECT C55 3 C47 C53 H26 CONECT C57 4 C50 C58 C62 C66 CONECT C58 4 C57 H27 H28 H29 CONECT C62 4 C57 H30 H31 H32 CONECT C66 4 C57 H33 H34 H35 CONECT O70 2 C29 H36 CONECT C72 4 C9 C75 H37 H38 CONECT C75 4 C2 C72 H39 H40 CONECT F78 1 C2 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 N13 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C29 CONECT H14 1 C31 CONECT H15 1 C33 CONECT H16 1 C33 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 N42 CONECT H21 1 C44 CONECT H22 1 C44 CONECT H23 1 C48 CONECT H24 1 C51 CONECT H25 1 C53 CONECT H26 1 C55 CONECT H27 1 C58 CONECT H28 1 C58 CONECT H29 1 C58 CONECT H30 1 C62 CONECT H31 1 C62 CONECT H32 1 C62 CONECT H33 1 C66 CONECT H34 1 C66 CONECT H35 1 C66 CONECT H36 1 O70 CONECT H37 1 C72 CONECT H38 1 C72 CONECT H39 1 C75 CONECT H40 1 C75 END HET 0GU 78 HETNAM 0GU (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-tri HETNAM 2 0GU fluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl HETNAM 3 0GU )methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide FORMUL 0GU C30 H39 F3 N2 O3 S1 RESIDUE 0GV 73 CONECT C10 4 C9 C19 C1 C5 CONECT C11 4 C12 C9 H1 H2 CONECT C12 4 C11 C13 H3 H4 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C13 C15 C8 H5 CONECT C15 4 C14 C16 H6 H7 CONECT C16 4 C15 C17 H8 H9 CONECT C17 4 C13 C16 C20 H10 CONECT C18 4 C13 H11 H12 H13 CONECT C9 4 C10 C11 C8 H14 CONECT C19 4 C10 H15 H16 H17 CONECT C1 4 C10 C2 H18 H19 CONECT C2 4 C1 C3 H20 H21 CONECT C3 4 C2 O1 C4 H22 CONECT O1 2 C3 H23 CONECT C4 4 C3 C5 H24 H25 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H26 CONECT C7 3 C6 O7 C8 CONECT O7 1 C7 CONECT C8 4 C14 C9 C7 H27 CONECT C20 4 C17 C21 C22 H28 CONECT C21 4 C20 H29 H30 H31 CONECT C22 4 C20 C23 H32 H33 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C26 C27 H38 CONECT C26 4 C25 H39 H40 H41 CONECT C27 4 C25 H42 H43 H44 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C9 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C3 CONECT H23 1 O1 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C6 CONECT H27 1 C8 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C22 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C27 END HET 0GV 73 HETSYN 0GV 7-ketocholesterol HETNAM 0GV (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one FORMUL 0GV C27 H44 O2 RESIDUE 0GW 31 CONECT C4 3 C13 O3 N5 CONECT C6 3 C7 N5 C14 CONECT C7 3 C6 C8 H1 CONECT C8 3 C7 C13 C9 CONECT C10 3 C9 C11 H2 CONECT C13 3 C4 C8 C12 CONECT C1 4 C2 H3 H4 H5 CONECT C2 4 C1 O3 H6 H7 CONECT O3 2 C4 C2 CONECT N5 2 C4 C6 CONECT C9 3 C8 C10 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C13 C11 H10 CONECT C14 3 C6 N15 N20 CONECT N15 2 C14 N16 CONECT N16 3 N15 C18 H11 CONECT C18 3 N16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C14 C18 H12 CONECT H1 1 C7 CONECT H2 1 C10 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C9 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 N16 CONECT H12 1 N20 END HET 0GW 31 HETNAM 0GW 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triaz HETNAM 2 0GW ol-3-one FORMUL 0GW C13 H12 N4 O2 RESIDUE 0GX 58 CONECT CBD 4 CAT H1 H2 H3 CONECT CAT 4 CBD CAS H4 H5 CONECT CAS 4 CAT OAR H6 H7 CONECT OAR 2 CAS CAN CONECT CAN 3 OAR SAO CAM CONECT SAO 2 CAN CAK CONECT CAM 3 CAN BR1 CAL CONECT BR1 1 CAM CONECT CAL 3 CAM CAP CAK CONECT CAP 4 CAL H8 H9 H10 CONECT CAK 3 SAO CAL CAI CONECT CAI 3 CAK OAJ NAE CONECT OAJ 1 CAI CONECT NAE 3 CAI CAD CAA CONECT CAD 4 NAE CAC CAG H11 CONECT CAC 4 CAD CAB H12 H13 CONECT CAG 4 CAD CAH H14 H15 CONECT CAH 4 CAG CAA H16 H17 CONECT CAA 4 NAE CAH CAF H18 CONECT CAF 4 CAA CAB H19 H20 CONECT CAB 4 CAC CAF CAU H21 CONECT CAU 3 CAB CAZ CAV CONECT CAZ 3 CAU CAY H22 CONECT CAV 3 CAU FBA CAW CONECT FBA 1 CAV CONECT CAW 3 CAV CAX H23 CONECT CAX 3 CAW CAY H24 CONECT CAY 3 CAZ CAX CBB CONECT CBB 4 CAY NBC H25 H26 CONECT NBC 3 CBB H27 H28 CONECT H1 1 CBD CONECT H2 1 CBD CONECT H3 1 CBD CONECT H4 1 CAT CONECT H5 1 CAT CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAD CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAG CONECT H15 1 CAG CONECT H16 1 CAH CONECT H17 1 CAH CONECT H18 1 CAA CONECT H19 1 CAF CONECT H20 1 CAF CONECT H21 1 CAB CONECT H22 1 CAZ CONECT H23 1 CAW CONECT H24 1 CAX CONECT H25 1 CBB CONECT H26 1 CBB CONECT H27 1 NBC CONECT H28 1 NBC END HET 0GX 58 HETNAM 0GX {(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicycl HETNAM 2 0GX o[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2- HETNAM 3 0GX yl)methanone FORMUL 0GX C23 H28 Br1 F1 N2 O2 S1 RESIDUE 0GY 20 CONECT C2 3 C3 O2 O1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C6A O6 CONECT O6B 2 C6A H3 CONECT C6A 3 C6 O6B O6A CONECT O6A 1 C6A CONECT O6 2 C6 H4 CONECT C4A 3 C4 O4A O4B CONECT O4A 2 C4A H5 CONECT O4B 1 C4A CONECT O2 2 C2 H6 CONECT O1 1 C2 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 O6B CONECT H4 1 O6 CONECT H5 1 O4A CONECT H6 1 O2 END HET 0GY 20 HETNAM 0GY (1E,3Z)-4-hydroxybuta-1,3-diene-1,2,4-tricarboxylic aci HETNAM 2 0GY d FORMUL 0GY C7 H6 O7 RESIDUE 0GZ 17 CONECT C8 3 C4 O10 O9 CONECT C11 3 C6 O13 O12 CONECT C6 3 C11 C5 O1 CONECT C4 3 C8 C5 C3 CONECT C2 3 C3 O7 O1 CONECT C5 3 C6 C4 H1 CONECT C3 3 C4 C2 H2 CONECT O10 2 C8 H3 CONECT O9 1 C8 CONECT O7 1 C2 CONECT O1 2 C6 C2 CONECT O13 2 C11 H4 CONECT O12 1 C11 CONECT H1 1 C5 CONECT H2 1 C3 CONECT H3 1 O10 CONECT H4 1 O13 END HET 0GZ 17 HETNAM 0GZ 2-oxo-2H-pyran-4,6-dicarboxylic acid FORMUL 0GZ C7 H4 O6 RESIDUE 0H0 52 CONECT O2 2 C12 C2 CONECT C12 4 O2 C13 H1 H2 CONECT C13 4 C12 C14 H3 H4 CONECT C14 4 C13 C15 H5 H6 CONECT C1 3 C2 O1A O1B CONECT C2 4 O2 C1 C3 O6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 O4 H9 CONECT C5 4 C4 C6 N5 H10 CONECT C6 4 C5 C7 O6 H11 CONECT C7 4 C6 C8 O7 H12 CONECT C8 4 C7 C9 O8 H13 CONECT C9 4 C8 O9 H14 H15 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 H16 H17 H18 CONECT N5 3 C5 C10 H19 CONECT O1A 1 C1 CONECT O1B 2 C1 H20 CONECT O4 2 C4 H21 CONECT O6 2 C2 C6 CONECT O7 2 C7 H22 CONECT O8 2 C8 H23 CONECT O9 2 C9 H24 CONECT O10 1 C10 CONECT C15 4 C14 H25 H26 H27 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 N5 CONECT H20 1 O1B CONECT H21 1 O4 CONECT H22 1 O7 CONECT H23 1 O8 CONECT H24 1 O9 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C15 END HET 0H0 52 HETSYN 0H0 (1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-h HETSYN 2 0H0 ydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propan HETSYN 3 0H0 e-1,2,3-triol; (2R,4S,5R,6R)-5-acetamido-2-butoxy-4-oxi HETSYN 4 0H0 danyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-car HETSYN 5 0H0 boxylic acid HETNAM 0H0 Carbohydrate component from a pentavalent N-acetylneura HETNAM 2 0H0 minic acid conjugate FORMUL 0H0 C15 H27 N1 O9 RESIDUE 0H1 47 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 N28 CONECT C6 3 C5 C23 N7 CONECT C8 3 C25 C9 N7 CONECT C10 4 C11 C9 H2 H3 CONECT C20 3 C21 C19 H4 CONECT C21 3 C20 S22 H5 CONECT C24 3 C23 C3 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 N14 O13 CONECT C18 3 C19 S15 S22 CONECT C19 3 C20 C18 H12 CONECT C2 4 C1 C3 H13 H14 CONECT C23 3 C6 C24 C9 CONECT C25 3 C8 O26 O27 CONECT C3 3 C4 C24 C2 CONECT C9 3 C8 C10 C23 CONECT N14 3 C12 S15 H15 CONECT N28 3 C5 O29 O30 CONECT N7 3 C6 C8 H16 CONECT O13 1 C12 CONECT O16 1 S15 CONECT O17 1 S15 CONECT O26 1 C25 CONECT O27 2 C25 H17 CONECT O29 1 N28 CONECT O30 1 N28 CONECT S15 4 C18 N14 O16 O17 CONECT S22 2 C21 C18 CONECT H1 1 C4 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C24 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C19 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 N14 CONECT H16 1 N7 CONECT H17 1 O27 END HET 0H1 47 HETNAM 0H1 5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulf HETNAM 2 0H1 onylamino)propyl]-1H-indole-2-carboxylic acid FORMUL 0H1 C18 H17 N3 O7 S2 RESIDUE 0H2 49 CONECT O47 1 C45 CONECT C45 3 O47 C26 N46 CONECT C26 3 C45 C29 C25 CONECT N46 3 C45 C27 H1 CONECT C27 3 N46 O28 C29 CONECT O28 1 C27 CONECT C29 3 C26 C27 C30 CONECT C30 3 C29 C32 H2 CONECT C32 3 C30 C34 RU1 CONECT C34 3 C32 C25 C35 CONECT C25 3 C26 C34 H3 CONECT C35 3 C34 N49 C37 CONECT N49 3 C35 C40 RU1 CONECT C40 3 N49 C39 H4 CONECT C39 3 C40 C38 H5 CONECT C38 3 C39 C37 H6 CONECT C37 3 C35 C38 H7 CONECT RU1 6 C32 N49 N23 S2 CONECT RU1 6 S9 S5 CONECT N23 2 RU1 C24 CONECT C24 2 N23 S44 CONECT S44 1 C24 CONECT S2 3 RU1 C7 C3 CONECT C7 4 S2 C8 H12 H13 CONECT C8 4 C7 S9 H14 H15 CONECT S9 3 RU1 C8 C10 CONECT C10 4 S9 C6 H16 H17 CONECT C6 4 C10 S5 H18 H19 CONECT S5 3 RU1 C6 C4 CONECT C4 4 S5 C3 H20 H21 CONECT C3 4 S2 C4 H22 H23 CONECT H1 1 N46 CONECT H2 1 C30 CONECT H3 1 C25 CONECT H4 1 C40 CONECT H5 1 C39 CONECT H6 1 C38 CONECT H7 1 C37 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C3 CONECT H23 1 C3 END HET 0H2 49 HETNAM 0H2 [1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoin HETNAM 2 0H2 dol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN]( HETNAM 3 0H2 1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium FORMUL 0H2 C20 H19 N3 O2 Ru S4 RESIDUE 0H3 63 CONECT N3 3 C13 C10 C11 CONECT C4 4 C1 H8 H9 H7 CONECT N2 2 C7 C6 CONECT C7 3 N2 C8 C18 CONECT C6 3 N2 C9 H12 CONECT C9 3 C6 C10 C12 CONECT C13 4 N3 C14 H15 H16 CONECT C20 3 N5 C18 H27 CONECT C21 3 C19 C22 H28 CONECT C8 3 C7 C10 H14 CONECT N5 2 C20 C22 CONECT C18 3 C7 C20 C19 CONECT C16 4 C15 C17 H22 H21 CONECT C19 3 C21 C18 H26 CONECT O1 2 C1 C2 CONECT C1 4 C4 O1 C3 H1 CONECT C2 4 O1 C5 H3 H2 CONECT C3 4 C1 H5 H6 H4 CONECT C5 4 C2 N1 H11 H10 CONECT N1 3 C5 C12 H13 CONECT C10 3 N3 C9 C8 CONECT C11 3 N3 N4 O2 CONECT N4 2 C11 C12 CONECT C12 3 C9 N1 N4 CONECT O2 1 C11 CONECT C14 4 C13 O3 H18 H17 CONECT O3 2 C14 C15 CONECT C15 4 C16 O3 H19 H20 CONECT C17 4 C16 H25 H24 H23 CONECT C22 3 C21 N5 O4 CONECT O4 2 C22 C23 CONECT C23 4 O4 H31 H29 H30 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H7 1 C4 CONECT H12 1 C6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H14 1 C8 CONECT H22 1 C16 CONECT H21 1 C16 CONECT H26 1 C19 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H2 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H4 1 C3 CONECT H11 1 C5 CONECT H10 1 C5 CONECT H13 1 N1 CONECT H18 1 C14 CONECT H17 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H25 1 C17 CONECT H24 1 C17 CONECT H23 1 C17 CONECT H31 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 END HET 0H3 63 HETNAM 0H3 7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]a HETNAM 2 0H3 mino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-on HETNAM 3 0H3 e FORMUL 0H3 C23 H31 N5 O4 RESIDUE 0H4 50 CONECT N3 2 C19 C3 CONECT C4 3 N1 C5 H3 CONECT N2 3 C2 C3 H2 CONECT C7 3 C6 C9 H5 CONECT C6 3 C7 C8 C5 CONECT C9 3 C7 N1 O2 CONECT C13 4 C12 C14 H12 H11 CONECT C20 4 C18 H22 H21 H20 CONECT C8 4 C6 F1 F2 F3 CONECT C18 3 C20 C19 C17 CONECT C16 3 C3 C17 H17 CONECT C19 3 N3 C18 H19 CONECT N1 3 C4 C9 C1 CONECT C1 4 N1 C2 C10 H1 CONECT C2 3 N2 C1 O1 CONECT O1 1 C2 CONECT C3 3 N3 N2 C16 CONECT C5 3 C4 C6 H4 CONECT O2 1 C9 CONECT C10 4 C1 C11 H6 H7 CONECT C11 4 C10 C12 C15 H8 CONECT C12 4 C13 C11 H9 H10 CONECT C14 4 C13 C15 H14 H13 CONECT C15 4 C11 C14 H16 H15 CONECT C17 3 C18 C16 H18 CONECT F1 1 C8 CONECT F2 1 C8 CONECT F3 1 C8 CONECT H3 1 C4 CONECT H2 1 N2 CONECT H5 1 C7 CONECT H12 1 C13 CONECT H11 1 C13 CONECT H22 1 C20 CONECT H21 1 C20 CONECT H20 1 C20 CONECT H17 1 C16 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H4 1 C5 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H14 1 C14 CONECT H13 1 C14 CONECT H16 1 C15 CONECT H15 1 C15 CONECT H18 1 C17 END HET 0H4 50 HETNAM 0H4 (2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4- HETNAM 2 0H4 (trifluoromethyl)pyridin-1(2H)-yl]propanamide FORMUL 0H4 C20 H22 F3 N3 O2 RESIDUE 0H5 32 CONECT C4 3 C3 C5 N7 CONECT C6 3 C1 C5 H1 CONECT C13 4 O11 H2 H3 H4 CONECT C8 3 N7 N9 H5 CONECT C18 3 C14 C17 H6 CONECT C19 4 N16 H7 H8 H9 CONECT C1 3 C6 C2 O11 CONECT C2 3 C1 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C5 3 C4 C6 C10 CONECT N7 2 C4 C8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N12 CONECT O11 2 C13 C1 CONECT N12 3 C10 C14 H12 CONECT C14 3 C18 N12 N15 CONECT N15 2 C14 N16 CONECT N16 3 C19 N15 C17 CONECT C17 3 C18 N16 H13 CONECT H1 1 C6 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C8 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 N12 CONECT H13 1 C17 END HET 0H5 32 HETNAM 0H5 6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amin HETNAM 2 0H5 e FORMUL 0H5 C13 H13 N5 O1 RESIDUE 0H6 47 CONECT C4 4 C2 C5 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C6 4 C7 C5 H5 H6 CONECT C9 4 C8 C5 H7 H8 CONECT C13 3 C12 C14 H9 CONECT C21 3 N1 C22 H10 CONECT C8 4 C7 C9 H11 H12 CONECT C18 3 C15 O19 O20 CONECT C16 3 C15 N17 H13 CONECT N1 3 C21 C2 C24 CONECT C2 4 C4 N1 C3 H14 CONECT C3 3 C2 N10 O11 CONECT C5 4 C4 C6 C9 H15 CONECT N10 3 C3 C12 H16 CONECT O11 1 C3 CONECT C12 3 C13 N10 N17 CONECT C14 3 C13 C15 H17 CONECT C15 3 C18 C16 C14 CONECT N17 2 C16 C12 CONECT O19 1 C18 CONECT O20 2 C18 H18 CONECT C22 3 C21 N23 C25 CONECT N23 2 C22 C24 CONECT C24 3 N1 N23 H19 CONECT C25 4 C22 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C13 CONECT H10 1 C21 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C16 CONECT H14 1 C2 CONECT H15 1 C5 CONECT H16 1 N10 CONECT H17 1 C14 CONECT H18 1 O20 CONECT H19 1 C24 END HET 0H6 47 HETNAM 0H6 6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidaz HETNAM 2 0H6 ol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid FORMUL 0H6 C18 H19 F3 N4 O3 RESIDUE 0H7 39 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 C11 C17 CONECT C3 4 C2 C4 C8 H2 CONECT C4 4 C3 N5 H3 H4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N5 C7 H6 H7 CONECT C7 4 C6 C8 H8 H9 CONECT C8 4 C3 C7 C9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 N5 C9 H13 H14 CONECT C11 3 C2 C12 S16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 CL1 S16 CONECT CL1 1 C14 CONECT S16 2 C11 C14 CONECT C17 3 C2 C18 S22 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 CL2 S22 CONECT CL2 1 C20 CONECT S22 2 C17 C20 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C18 CONECT H18 1 C19 END HET 0H7 39 HETNAM 0H7 (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2 HETNAM 2 0H7 -yl)]methanol FORMUL 0H7 C16 H17 Cl2 N1 O1 S2 RESIDUE 0H8 67 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 P CB2 HA2 CONECT P 4 CA2 O1P O2P O8 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 4 CB2 CD1 HG1 HG24 CONECT CD1 4 CG3 CE HD1 HD21 CONECT CE 4 CD1 NZ HE1 HE2 CONECT NZ 3 CE HNZ1 HNZ2 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HOP2 1 O2P CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HG1 1 CG3 CONECT HG24 1 CG3 CONECT HD1 1 CD1 CONECT HD21 1 CD1 CONECT HE1 1 CE CONECT HE2 1 CE CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT O8 2 P H35 CONECT H35 1 O8 END HET 0H8 67 HETNAM 0H8 N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosph HETNAM 2 0H8 onopentyl]-L-prolinamide FORMUL 0H8 C19 H35 N4 O8 P RESIDUE 0H9 31 CONECT CAA 4 OAM H1 H2 H3 CONECT CAE 3 CAG CAN H4 CONECT CAF 3 CAH CAN H5 CONECT CAG 3 CAE CAO H6 CONECT CAH 3 CAF CAO H7 CONECT CAI 4 CAK NAL H8 H9 CONECT CAJ 4 CAN NAL H10 H11 CONECT CAK 4 CAI SAP H12 H13 CONECT CAN 3 CAE CAF CAJ CONECT CAO 3 CAG CAH OAM CONECT NAL 3 CAI CAJ H14 CONECT OAB 1 SAP CONECT OAC 2 SAP H15 CONECT OAD 1 SAP CONECT OAM 2 CAA CAO CONECT SAP 4 CAK OAB OAC OAD CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 NAL CONECT H15 1 OAC END HET 0H9 31 HETNAM 0H9 2-[(4-methoxybenzyl)amino]ethanesulfonic acid FORMUL 0H9 C10 H15 N1 O4 S1 RESIDUE 0HD 37 CONECT C10 3 C09 C11 H1 CONECT N12 3 C13 C02 H2 CONECT C13 3 N12 C21 C14 CONECT C15 3 C14 C16 C19 CONECT C20 3 C21 C16 H3 CONECT C21 3 C13 C20 H4 CONECT O01 1 C02 CONECT C02 3 N12 O01 N03 CONECT N03 3 C02 C04 H5 CONECT C04 4 N03 C05 H6 H7 CONECT C05 4 C04 C06 H8 H9 CONECT C06 3 C05 C07 C11 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 C09 H11 CONECT C09 3 C10 C08 H12 CONECT C11 3 C10 C06 H13 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C20 N17 CONECT N17 3 C16 N18 H15 CONECT N18 2 N17 C19 CONECT C19 3 C15 N18 H16 CONECT H1 1 C10 CONECT H2 1 N12 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 N03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 C09 CONECT H13 1 C11 CONECT H14 1 C14 CONECT H15 1 N17 CONECT H16 1 C19 END HET 0HD 37 HETNAM 0HD 1-(1H-indazol-5-yl)-3-(2-phenylethyl)urea FORMUL 0HD C16 H16 N4 O1 RESIDUE 0HG 51 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT CA1 4 C1 N1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N1 3 CD CA1 H1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C7 CONECT BR 1 C4 CONECT C11 3 C2 C6 C7 CONECT C2 3 C11 C3 HC2 CONECT C3 3 C2 C4 H31 CONECT C4 3 BR C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 SG C11 H71 H72 CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C8 HA2 HA3 CONECT C8 3 CA2 O2 OXT1 CONECT O2 1 C8 CONECT OXT1 2 C8 HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H3 1 N CONECT HA1 1 CA1 CONECT H1 1 N1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HC2 1 C2 CONECT H31 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0HG 51 HETSYN 0HG S-(p-bromobenzyl)-glutathione HETNAM 0HG N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)- HETNAM 2 0HG L-cysteinylglycine FORMUL 0HG C17 H23 Br1 N3 O6 S1 1+ RESIDUE 0HH 64 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 C11 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT C11 4 SG C2 H11 H12 CONECT C2 4 C11 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 H91 H92 H93 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 CC HA2 HA3 CONECT CC 3 CA2 O2 OXT1 CONECT O2 1 CC CONECT OXT1 2 CC HXT1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0HH 64 HETNAM 0HH L-gamma-glutamyl-S-nonyl-L-cysteinylglycine FORMUL 0HH C19 H35 N3 O6 S1 RESIDUE 0HJ 193 CONECT C10 4 C09 C11 O19 H1 CONECT C21 4 C12 O23 H2 H3 CONECT C24 3 C26 O23 O25 CONECT C26 4 C24 C27 C43 H4 CONECT C28 4 C27 C29 H5 H6 CONECT C01 4 C02 C06 O16 H7 CONECT C02 4 C01 C03 O17 H8 CONECT C03 4 C02 C04 O22 H9 CONECT C04 4 C03 O05 O07 H10 CONECT C06 4 C01 C14 O05 H11 CONECT C08 4 C09 O07 O13 H12 CONECT C09 4 C10 C08 O18 H13 CONECT C11 4 C10 C12 O20 H14 CONECT C12 4 C21 C11 O13 H15 CONECT C14 4 C06 O15 H16 H17 CONECT C27 4 C26 C28 H18 H19 CONECT C29 4 C28 C30 H20 H21 CONECT C30 4 C29 C31 H22 H23 CONECT C31 4 C30 C32 H24 H25 CONECT C32 4 C31 C33 H26 H27 CONECT C33 4 C32 C34 H28 H29 CONECT C34 4 C33 C35 H30 H31 CONECT C35 4 C34 C36 H32 H33 CONECT C36 4 C35 C37 H34 H35 CONECT C37 4 C36 C38 H36 H37 CONECT C38 4 C37 C39 H38 H39 CONECT C39 4 C38 C40 H40 H41 CONECT C40 4 C39 C41 H42 H43 CONECT C41 4 C40 C42 H44 H45 CONECT C42 4 C41 C62 H46 H47 CONECT C43 4 C26 C45 O44 H48 CONECT C45 4 C43 C46 H49 H50 CONECT C46 4 C45 C47 H51 H52 CONECT C47 4 C46 C48 H53 H54 CONECT C48 4 C47 C49 H55 H56 CONECT C49 4 C48 C50 H57 H58 CONECT C50 4 C49 C51 H59 H60 CONECT C51 4 C50 C52 H61 H62 CONECT C52 4 C51 C53 H63 H64 CONECT C53 4 C52 C54 H65 H66 CONECT C54 4 C53 C55 H67 H68 CONECT C55 4 C54 C56 H69 H70 CONECT C56 4 C55 C57 H71 H72 CONECT C57 4 C56 C58 H73 H74 CONECT C58 4 C57 C59 H75 H76 CONECT C59 4 C58 C60 H77 H78 CONECT C60 4 C59 C61 H79 H80 CONECT C61 4 C60 C67 H81 H82 CONECT C62 4 C42 C63 H83 H84 CONECT C63 4 C62 C64 H85 H86 CONECT C64 4 C63 C65 H87 H88 CONECT C65 4 C64 C66 H89 H90 CONECT C66 4 C65 H91 H92 H93 CONECT C67 4 C61 C68 C71 H94 CONECT C68 4 C67 C69 C71 H95 CONECT C69 4 C68 C70 H96 H97 CONECT C70 4 C69 H98 H99 C1 CONECT C71 4 C67 C68 H101 H102 CONECT O05 2 C04 C06 CONECT O07 2 C04 C08 CONECT O13 2 C08 C12 CONECT O15 2 C14 H103 CONECT O16 2 C01 H104 CONECT O17 2 C02 H105 CONECT O18 2 C09 H106 CONECT O19 2 C10 H107 CONECT O20 2 C11 H108 CONECT O22 2 C03 H109 CONECT O23 2 C21 C24 CONECT O25 1 C24 CONECT O44 2 C43 H110 CONECT H1 1 C10 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C26 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C01 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C04 CONECT H11 1 C06 CONECT H12 1 C08 CONECT H13 1 C09 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C36 CONECT H35 1 C36 CONECT H36 1 C37 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C38 CONECT H40 1 C39 CONECT H41 1 C39 CONECT H42 1 C40 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C41 CONECT H46 1 C42 CONECT H47 1 C42 CONECT H48 1 C43 CONECT H49 1 C45 CONECT H50 1 C45 CONECT H51 1 C46 CONECT H52 1 C46 CONECT H53 1 C47 CONECT H54 1 C47 CONECT H55 1 C48 CONECT H56 1 C48 CONECT H57 1 C49 CONECT H58 1 C49 CONECT H59 1 C50 CONECT H60 1 C50 CONECT H61 1 C51 CONECT H62 1 C51 CONECT H63 1 C52 CONECT H64 1 C52 CONECT H65 1 C53 CONECT H66 1 C53 CONECT H67 1 C54 CONECT H68 1 C54 CONECT H69 1 C55 CONECT H70 1 C55 CONECT H71 1 C56 CONECT H72 1 C56 CONECT H73 1 C57 CONECT H74 1 C57 CONECT H75 1 C58 CONECT H76 1 C58 CONECT H77 1 C59 CONECT H78 1 C59 CONECT H79 1 C60 CONECT H80 1 C60 CONECT H81 1 C61 CONECT H82 1 C61 CONECT H83 1 C62 CONECT H84 1 C62 CONECT H85 1 C63 CONECT H86 1 C63 CONECT H87 1 C64 CONECT H88 1 C64 CONECT H89 1 C65 CONECT H90 1 C65 CONECT H91 1 C66 CONECT H92 1 C66 CONECT H93 1 C66 CONECT H94 1 C67 CONECT H95 1 C68 CONECT H96 1 C69 CONECT H97 1 C69 CONECT H98 1 C70 CONECT H99 1 C70 CONECT H101 1 C71 CONECT H102 1 C71 CONECT H103 1 O15 CONECT H104 1 O16 CONECT H105 1 O17 CONECT H106 1 O18 CONECT H107 1 O19 CONECT H108 1 O20 CONECT H109 1 O22 CONECT H110 1 O44 CONECT C1 4 C70 C2 H100 H111 CONECT C2 4 C1 C3 H112 H113 CONECT C3 4 C2 C4 H114 H115 CONECT C4 4 C3 H116 H117 H118 CONECT H100 1 C1 CONECT H111 1 C1 CONECT H112 1 C2 CONECT H113 1 C2 CONECT H114 1 C3 CONECT H115 1 C3 CONECT H116 1 C4 CONECT H117 1 C4 CONECT H118 1 C4 END HET 0HJ 193 HETNAM 0HJ 6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hyd HETNAM 2 0HJ roxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha HETNAM 3 0HJ -D-glucopyranoside FORMUL 0HJ C62 H118 O13 RESIDUE 0HK 48 CONECT C28 3 O29 O11 C30 CONECT O29 1 C28 CONECT C31 3 C34 S37 C30 CONECT C32 3 C41 S44 C30 CONECT C34 3 C31 C35 H1 CONECT C35 3 C34 C36 H2 CONECT C36 3 C35 S37 H3 CONECT C41 3 C32 C42 H4 CONECT C42 3 C41 C43 H5 CONECT C43 3 C42 S44 H6 CONECT O10 2 C8 C9 CONECT O11 2 C28 C5 CONECT O33 2 C30 H7 CONECT S37 2 C31 C36 CONECT S44 2 C32 C43 CONECT C1 4 N2 H8 H9 H10 CONECT C3 4 C4 C9 N2 H11 CONECT C4 4 C3 C5 H12 H13 CONECT C5 4 O11 C4 C6 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C6 C8 N2 H17 CONECT C8 4 O10 C7 C9 H18 CONECT C9 4 O10 C3 C8 H19 CONECT C12 4 N2 H20 H21 H22 CONECT C30 4 C28 C31 C32 O33 CONECT N2 4 C1 C3 C7 C12 CONECT H1 1 C34 CONECT H2 1 C35 CONECT H3 1 C36 CONECT H4 1 C41 CONECT H5 1 C42 CONECT H6 1 C43 CONECT H7 1 O33 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C12 END HET 0HK 48 HETSYN 0HK Tiotropium HETNAM 0HK (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy HETNAM 2 0HK }-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nona HETNAM 3 0HK ne FORMUL 0HK C19 H22 N1 O4 S2 1+ RESIDUE 0HL 63 CONECT CAN 3 CAS CAG H1 CONECT CAS 3 CAN CAY CAX CONECT CAY 3 CAS CBC H2 CONECT CBC 3 CAY OBG CBF CONECT OBG 2 CBC CBI CONECT CBI 4 OBG H3 H4 H5 CONECT CBF 3 CBC CBB H6 CONECT CBB 3 CBF CAX H7 CONECT CAX 3 CAS CBB CAT CONECT CAT 3 CAX CAO H8 CONECT CAO 3 CAT CAG H9 CONECT CAG 3 CAN CAO SAC CONECT SAC 4 CAG OAH OAI N CONECT OAH 1 SAC CONECT OAI 1 SAC CONECT N 3 SAC CAD CA CONECT CAD 4 N CAJ H10 H11 CONECT CAJ 3 CAD CAP CAQ CONECT CAP 3 CAJ CAU H12 CONECT CAU 3 CAP SAV H13 CONECT SAV 2 CAU CAQ CONECT CAQ 3 CAJ SAV H14 CONECT CA 4 N C CB H15 CONECT C 3 CA O NAK CONECT O 1 C CONECT CB 4 CA CAM H16 H17 CONECT CAM 4 CB NAK H18 H19 CONECT NAK 3 C CAM CAR CONECT CAR 4 NAK CAW H20 H21 CONECT CAW 3 CAR CAZ CBA CONECT CAZ 3 CAW CBD H22 CONECT CBA 3 CAW SBE H23 CONECT SBE 2 CBA CBD CONECT CBD 3 CAZ SBE CBH CONECT CBH 3 CBD NBK NBJ CONECT NBK 2 CBH H24 CONECT NBJ 3 CBH H25 H26 CONECT H1 1 CAN CONECT H2 1 CAY CONECT H3 1 CBI CONECT H4 1 CBI CONECT H5 1 CBI CONECT H6 1 CBF CONECT H7 1 CBB CONECT H8 1 CAT CONECT H9 1 CAO CONECT H10 1 CAD CONECT H11 1 CAD CONECT H12 1 CAP CONECT H13 1 CAU CONECT H14 1 CAQ CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAZ CONECT H23 1 CBA CONECT H24 1 NBK CONECT H25 1 NBJ CONECT H26 1 NBJ END HET 0HL 63 HETNAM 0HL 4-{[(3R)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](thioph HETNAM 2 0HL en-3-ylmethyl)amino}-2-oxopyrrolidin-1-yl]methyl}thioph HETNAM 3 0HL ene-2-carboximidamide FORMUL 0HL C26 H26 N4 O4 S3 RESIDUE 0HM 55 CONECT CAB 3 CAC CAA H1 CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAC CAE H3 CONECT CAE 3 CAD CAF H4 CONECT CAF 3 CAE CAA H5 CONECT CAA 3 CAB CAF CAL CONECT CAL 4 CAA NAG H6 H7 CONECT NAG 3 CAL CAK CAH CONECT CAK 3 NAG CAJ H8 CONECT CAJ 3 CAK NAI H9 CONECT NAI 2 CAJ CAH CONECT CAH 3 NAG NAI CBD CONECT CBD 4 CAH NAN H10 H11 CONECT NAN 3 CBD CAM CAO CONECT CAM 3 NAN CAQ H12 CONECT CAQ 3 CAM CAR H13 CONECT CAR 3 CAQ CAP H14 CONECT CAP 3 CAR OBE CAO CONECT OBE 2 CAP H15 CONECT CAO 3 NAN CAP CAS CONECT CAS 3 CAO OAU NAT CONECT OAU 1 CAS CONECT NAT 3 CAS CAX H16 CONECT CAX 3 NAT CAY CAW CONECT CAY 3 CAX CAZ H17 CONECT CAZ 3 CAY CBA H18 CONECT CAW 3 CAX CAV H19 CONECT CAV 3 CAW CBA H20 CONECT CBA 3 CAZ CAV CBB CONECT CBB 4 CBA NBC H21 H22 CONECT NBC 3 CBB H23 H24 CONECT H1 1 CAB CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAK CONECT H9 1 CAJ CONECT H10 1 CBD CONECT H11 1 CBD CONECT H12 1 CAM CONECT H13 1 CAQ CONECT H14 1 CAR CONECT H15 1 OBE CONECT H16 1 NAT CONECT H17 1 CAY CONECT H18 1 CAZ CONECT H19 1 CAW CONECT H20 1 CAV CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 NBC CONECT H24 1 NBC END HET 0HM 55 HETNAM 0HM 2-{[4-(aminomethyl)phenyl]carbamoyl}-1-[(1-benzyl-1H-im HETNAM 2 0HM idazol-2-yl)methyl]-3-hydroxypyridinium FORMUL 0HM C24 H24 N5 O2 1+ RESIDUE 0HN 18 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE OAH CAK CONECT OAH 2 CAL CAF CONECT CAF 4 OAH OAG H3 H6 CONECT OAG 2 CAF CAK CONECT CAK 3 CAL OAG CAD CONECT CAD 3 CAK CAC H4 CONECT CAC 3 CAJ CAD H5 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAF END HET 0HN 18 HETSYN 0HN benzo[d][1,3]dioxole-5-carboxylic acid HETNAM 0HN 1,3-benzodioxole-5-carboxylic acid FORMUL 0HN C8 H6 O4 RESIDUE 0HO 16 CONECT OAA 1 CAI CONECT CAI 3 OAA OAB CAJ CONECT OAB 2 CAI H1 CONECT CAJ 3 CAI CAE CAC CONECT CAE 3 CAJ CAL H2 CONECT CAL 3 CAE NAG CAK CONECT NAG 2 CAL SAH CONECT SAH 2 NAG NAF CONECT NAF 2 SAH CAK CONECT CAK 3 CAL NAF CAD CONECT CAD 3 CAK CAC H3 CONECT CAC 3 CAJ CAD H4 CONECT H1 1 OAB CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAC END HET 0HO 16 HETNAM 0HO 2,1,3-benzothiadiazole-5-carboxylic acid FORMUL 0HO C7 H4 N2 O2 S1 RESIDUE 0HP 48 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S22 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C23 CONECT C07 3 C06 C08 S22 CONECT C08 4 C07 N09 H081 H082 CONECT C10 3 C12 N09 O11 CONECT C12 4 C10 C13 H122 H121 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 N19 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 N19 H181 CONECT C20 3 C16 C21 H201 CONECT C21 3 C13 C20 H211 CONECT C23 3 C06 C24 C28 CONECT C24 3 C23 C25 H241 CONECT C25 3 C24 C26 H251 CONECT C26 3 C25 C27 H261 CONECT C27 3 C26 C28 H271 CONECT C28 3 C23 C27 H281 CONECT N01 3 C02 H012 H011 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT N19 3 C15 C18 H191 CONECT O11 1 C10 CONECT S22 2 C04 C07 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H122 1 C12 CONECT H121 1 C12 CONECT H141 1 C14 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H012 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H191 1 N19 CONECT H011 1 N01 END HET 0HP 48 HETNAM 0HP ~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2 HETNAM 2 0HP -(1~{H}-indol-6-yl)ethanamide FORMUL 0HP C22 H20 N4 O S RESIDUE 0HQ 5 CONECT C1 3 N1 H1 H2 CONECT N1 2 C1 N2 CONECT N2 1 N1 CONECT H1 1 C1 CONECT H2 1 C1 END HET 0HQ 5 HETSYN 0HQ DIAZOMETHYL GROUP HETNAM 0HQ diazomethane FORMUL 0HQ C H2 N2 RESIDUE 0HT 85 CONECT O 2 C H47 CONECT C 4 O CZ CA H48 CONECT CZ 4 C N1 HZA HZB CONECT CA 4 C N CB HA CONECT N 3 CA HN HNA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG HD2 HD2A HD2B CONECT CD1 4 CG HD1 HD1A HD1B CONECT N1 3 CZ CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 CG2 HB1 CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG11 CG21 HB2 CONECT CG11 4 CB2 CD11 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD11 4 CG11 HD11 HD12 HD13 CONECT N3 3 C2 CA3 HN2 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O3 OXT CONECT CB3 4 CA3 CG3 HBC1 HBC2 CONECT CG3 3 CB3 CD12 CD21 CONECT CD12 3 CG3 CE1 HD14 CONECT CD21 3 CG3 CE2 HD21 CONECT CE1 3 CD12 CZ1 HE1 CONECT CE2 3 CD21 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT O3 1 C3 CONECT CM 4 OXT HMC1 HMC2 HMC3 CONECT OXT 2 C3 CM CONECT HZA 1 CZ CONECT HZB 1 CZ CONECT HA 1 CA CONECT HN 1 N CONECT HNA 1 N CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HD2A 1 CD2 CONECT HD2B 1 CD2 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HN2 1 N3 CONECT HA3 1 CA3 CONECT HBC1 1 CB3 CONECT HBC2 1 CB3 CONECT HD14 1 CD12 CONECT HD21 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT HMC1 1 CM CONECT HMC2 1 CM CONECT HMC3 1 CM CONECT H47 1 O CONECT H48 1 C END HET 0HT 85 HETNAM 0HT methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-va HETNAM 2 0HT lyl-L-isoleucyl-L-phenylalaninate FORMUL 0HT C28 H48 N4 O5 RESIDUE 0HV 35 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 C18 CONECT N07 3 C04 C08 H5 CONECT C08 3 N07 C09 C13 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 H7 CONECT C11 3 C10 C12 N21 CONECT C12 3 C11 C13 C14 CONECT C13 3 C08 C12 C17 CONECT C14 3 C12 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 C13 C16 H11 CONECT C18 3 C06 O19 O20 CONECT O19 2 C18 H12 CONECT O20 1 C18 CONECT N21 3 C11 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C05 CONECT H5 1 N07 CONECT H6 1 C09 CONECT H7 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 O19 END HET 0HV 35 HETNAM 0HV 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid FORMUL 0HV C17 H12 N2 O4 RESIDUE 0HW 52 CONECT C11 4 C21 O5 H11 H12 CONECT C21 4 C11 H21 H22 H23 CONECT O5 2 C11 C1 CONECT O1 1 C1 CONECT C1 3 O5 O1 C2 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C4 H31 CONECT C4 3 C3 O4 N CONECT O4 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 OXT CONECT O3 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT OXT 2 C5 HXT CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET 0HW 52 HETSYN 0HW CA030 HETNAM 0HW N-[(3S)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L HETNAM 2 0HW -proline FORMUL 0HW C17 H26 N2 O7 RESIDUE 0HX 41 CONECT C14 4 C15 C13 H141 H142 CONECT C15 4 C14 H151 H152 H153 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C5 3 C6 C4 O5 CONECT C6 3 C5 O6B O6A CONECT C4 3 C5 C3 H4 CONECT C3 4 C2 C4 O3 H3 CONECT C7 3 C8 N2 O6 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT C13 4 C14 C12 O1 H13 CONECT C11 4 C12 H111 H112 H113 CONECT C12 4 C13 C11 H121 H122 CONECT O1 2 C1 C13 CONECT O5 2 C1 C5 CONECT O6B 2 C6 HO6B CONECT O6A 1 C6 CONECT O3 2 C3 HO3 CONECT O6 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT H13 1 C13 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO6B 1 O6B CONECT HO3 1 O3 END HET 0HX 41 HETSYN 0HX pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-h HETSYN 2 0HX ex-4-enopyranosiduronic acid; pentan-3-yl 2-acetamido-2 HETSYN 3 0HX ,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid; penta HETSYN 4 0HX n-3-yl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduron HETSYN 5 0HX ic acid; pentan-3-yl 2-acetamido-2,4-dideoxy-threo-hex- HETSYN 6 0HX 4-enosiduronic acid HETNAM 0HX pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4 HETNAM 2 0HX -enopyranosiduronic acid FORMUL 0HX C13 H21 N1 O6 RESIDUE 0HY 33 CONECT O1 1 C2 CONECT N1 3 C9 H1 H2 CONECT C1 3 C2 C6 C7 CONECT C2 3 O1 C1 N5 CONECT N2 2 C6 C9 CONECT C3 3 C8 O2 O3 CONECT N3 2 C4 N4 CONECT C4 3 N3 C7 C11 CONECT C5 4 O3 H3 H4 H5 CONECT C6 3 C1 N2 N4 CONECT C7 3 C1 C4 O4 CONECT C8 4 C3 C11 H6 H7 CONECT N4 3 N3 C6 H14 CONECT C9 3 N1 N2 N5 CONECT C10 4 C11 H8 H9 H10 CONECT N5 3 C2 C9 H11 CONECT O2 1 C3 CONECT O3 2 C3 C5 CONECT C11 4 C4 C8 C10 H12 CONECT O4 1 C7 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 N5 CONECT H12 1 C11 CONECT H14 1 N4 END HET 0HY 33 HETNAM 0HY methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyri HETNAM 2 0HY mido[4,5-c]pyridazin-3-yl)butanoate FORMUL 0HY C11 H13 N5 O4 RESIDUE 0HZ 38 CONECT N 3 CA CD C1 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 N CA1 O1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0HZ 38 HETSYN 0HZ CI-4; [cyclo-(l-Arg-d-Pro)] HETNAM 0HZ amino({3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyra HETNAM 2 0HZ zin-3-yl]propyl}amino)methaniminium FORMUL 0HZ C11 H20 N5 O2 1+ RESIDUE 0I0 78 CONECT C13 3 C12 C14 N16 CONECT C15 3 C21 C9 C14 CONECT C17 3 N16 N18 O24 CONECT C21 4 C15 H1 H2 H3 CONECT C22 4 N16 H4 H5 H6 CONECT C26 3 C25 N27 O28 CONECT C1 4 C2 C6 H7 H8 CONECT C2 4 C1 C3 H9 H10 CONECT C3 4 C2 C4 H11 H12 CONECT C4 3 C3 C5 O20 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 O7 CONECT C8 3 C5 C9 O10 CONECT C9 3 C15 C8 C11 CONECT C11 3 C9 C12 H15 CONECT C12 3 C13 C11 H16 CONECT C14 3 C13 C15 C19 CONECT C19 3 C14 N18 O23 CONECT C25 4 C26 N18 H17 H18 CONECT C29 4 C30 N27 H19 H20 CONECT C30 4 C29 O31 H21 H22 CONECT C32 3 C33 C37 O31 CONECT C33 3 C32 C34 C42 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 3 C35 C37 H23 CONECT C37 3 C32 C36 H24 CONECT C38 3 C34 C39 C44 CONECT C39 3 C38 C40 C47 CONECT C40 3 C39 C41 H25 CONECT C41 3 C35 C40 H26 CONECT C42 3 C33 C43 H27 CONECT C43 3 C42 C44 H28 CONECT C44 3 C38 C43 C45 CONECT C45 3 C44 C46 H29 CONECT C46 3 C45 C47 H30 CONECT C47 3 C39 C46 H31 CONECT N16 3 C13 C17 C22 CONECT N18 3 C17 C19 C25 CONECT N27 3 C26 C29 H32 CONECT O7 2 C6 H33 CONECT O10 1 C8 CONECT O20 1 C4 CONECT O23 1 C19 CONECT O24 1 C17 CONECT O28 1 C26 CONECT O31 2 C30 C32 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C36 CONECT H24 1 C37 CONECT H25 1 C40 CONECT H26 1 C41 CONECT H27 1 C42 CONECT H28 1 C43 CONECT H29 1 C45 CONECT H30 1 C46 CONECT H31 1 C47 CONECT H32 1 N27 CONECT H33 1 O7 END HET 0I0 78 HETNAM 0I0 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6- HETNAM 2 0I0 oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl] HETNAM 3 0I0 -N-(2-pyren-1-yloxyethyl)ethanamide FORMUL 0I0 C37 H31 N3 O7 RESIDUE 0I1 46 CONECT C5 4 C2 N4 H1 H2 CONECT C6 3 C8 N4 O7 CONECT C8 4 C6 C13 C9 H3 CONECT C10 4 C9 N11 H4 H5 CONECT C13 4 C8 C12 H6 H7 CONECT C15 3 C14 N16 H8 CONECT C17 3 N16 N18 H9 CONECT C20 3 C21 C26 C19 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 H11 CONECT C26 3 C20 C25 H12 CONECT F1 1 C2 CONECT C2 4 C5 F1 C3 H13 CONECT C3 4 C2 N4 H14 H15 CONECT N4 3 C5 C6 C3 CONECT O7 1 C6 CONECT C9 4 C8 C10 H16 H17 CONECT N11 3 C10 C12 C14 CONECT C12 4 C13 N11 H18 H19 CONECT C14 3 C15 N11 C19 CONECT N16 2 C15 C17 CONECT N18 2 C17 C19 CONECT C19 3 C20 C14 N18 CONECT C23 3 C22 F24 C25 CONECT F24 1 C23 CONECT C25 3 C26 C23 H20 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C26 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C25 END HET 0I1 46 HETNAM 0I1 (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin- HETNAM 2 0I1 5-yl]piperidin-4-yl}methanone FORMUL 0I1 C19 H20 F2 N4 O RESIDUE 0I2 48 CONECT C02 3 C04 N01 N03 CONECT C04 3 C02 C05 S19 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 C20 CONECT C07 3 C06 C08 S19 CONECT C08 4 C07 N09 H082 H081 CONECT C10 3 C12 N09 O11 CONECT C12 4 C10 C13 C18 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 O16 H151 H152 CONECT C17 4 C18 O16 H172 H171 CONECT C18 4 C12 C17 H181 H182 CONECT C20 3 C06 C21 C25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 C25 H241 CONECT C25 3 C20 C24 H251 CONECT N01 3 C02 H012 H011 CONECT N03 2 C02 H031 CONECT N09 3 C08 C10 H091 CONECT O11 1 C10 CONECT O16 2 C15 C17 CONECT S19 2 C04 C07 CONECT H051 1 C05 CONECT H082 1 C08 CONECT H081 1 C08 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H012 1 N01 CONECT H031 1 N03 CONECT H091 1 N09 CONECT H011 1 N01 END HET 0I2 48 HETNAM 0I2 (4~{S})-~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)m HETNAM 2 0I2 ethyl]oxepane-4-carboxamide FORMUL 0I2 C19 H23 N3 O2 S RESIDUE 0I3 62 CONECT CAA 4 CAE CAI CAV CBA CONECT CAB 4 CAU H1 H2 H3 CONECT CAC 4 CAH CAU H4 H5 CONECT CAD 4 CAE CAK CAN OAZ CONECT CAE 4 CAA CAD CAF H6 CONECT CAF 4 CAE CAG H7 H8 CONECT CAG 4 CAF CAH H9 H10 CONECT CAH 4 CAC CAG CAI CAO CONECT CAI 4 CAA CAH CAQ H11 CONECT CAK 4 CAD H12 H13 H14 CONECT CAL 3 CAP CAU OAM CONECT CAN 4 CAD H15 H16 H17 CONECT CAO 4 CAH CAP CAS CBB CONECT CAP 4 CAL CAO CAQ CAR CONECT CAQ 4 CAI CAP H18 H19 CONECT CAR 4 CAP H20 H21 H22 CONECT CAS 4 CAO CAT CBC H23 CONECT CAT 4 CAS CAU H24 H25 CONECT CAU 4 CAB CAC CAL CAT CONECT CAV 3 CAA CAW H26 CONECT CAW 3 CAV CAX H27 CONECT CAX 3 CAW OAY OAZ CONECT CBA 4 CAA H28 H29 H30 CONECT CBB 4 CAO OAJ H31 H32 CONECT CBC 3 CAS OAJ OBD CONECT OAJ 2 CBB CBC CONECT OAM 1 CAL CONECT OAY 1 CAX CONECT OAZ 2 CAD CAX CONECT OBD 1 CBC CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 CAS CONECT H24 1 CAT CONECT H25 1 CAT CONECT H26 1 CAV CONECT H27 1 CAW CONECT H28 1 CBA CONECT H29 1 CBA CONECT H30 1 CBA CONECT H31 1 CBB CONECT H32 1 CBB END HET 0I3 62 HETNAM 0I3 Andilesin C FORMUL 0I3 C25 H32 O5 RESIDUE 0I5 62 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 C CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT C 3 N4 O N CONECT O 1 C CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O2 N1 CONECT O2 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C1 CA1 H1 CONECT CA1 4 N1 C4 CB1 HA1 CONECT C4 3 CA1 O3 CM CONECT O3 1 C4 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 4 CB1 CD HG1 HG2 CONECT CD 3 CG1 CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH1 CONECT CM 4 C4 F1 HM1 HM2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HG1 1 CG1 CONECT HG2 1 CG1 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH1 1 CH CONECT F1 1 CM CONECT HM1 1 CM CONECT HM2 1 CM END HET 0I5 62 HETSYN 0I5 Morpholino-Leu-homoPhe-FMK HETNAM 0I5 N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morph HETNAM 2 0I5 olin-4-ylcarbonyl)-L-leucinamide FORMUL 0I5 C22 H32 F N3 O4 RESIDUE 0I6 51 CONECT C1 4 C H1 H2 TE CONECT O5 1 S CONECT O4 1 S CONECT S 4 O5 O4 N C15 CONECT N 3 S H4 H5 CONECT C15 3 S C14 C16 CONECT C14 3 C15 C13 H6 CONECT C13 3 C14 C12 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C12 H9 CONECT C12 3 C13 C17 SE CONECT SE 2 C12 C11 CONECT C11 4 SE C H10 H11 CONECT C 4 C1 C11 O H12 CONECT O 2 C H13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 N CONECT H5 1 N CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C CONECT H13 1 O CONECT TE 2 C1 C2 CONECT C2 3 TE C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 O2 CONECT C6 3 C5 C7 O3 CONECT C7 3 C2 C6 H14 CONECT O1 2 C4 C8 CONECT O2 2 C5 C9 CONECT O3 2 C6 C10 CONECT H3 1 C3 CONECT H14 1 C7 CONECT C8 4 O1 H15 H16 H17 CONECT C9 4 O2 H18 H19 H20 CONECT C10 4 O3 H21 H22 H23 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C9 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C10 END HET 0I6 51 HETSYN 0I6 4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesul HETSYN 2 0I6 fonamide HETNAM 0I6 4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-pr HETNAM 2 0I6 opyl]selanylbenzenesulfonamide FORMUL 0I6 C18 H23 N O6 S Se Te RESIDUE 0I7 98 CONECT C13 3 C12 C14 H1 CONECT C15 3 C20 C14 C16 CONECT C20 3 C15 N19 O24 CONECT C21 4 C16 H2 H3 H4 CONECT C22 4 N17 H5 H6 H7 CONECT C26 4 C25 N27 H8 H9 CONECT C28 3 C29 N27 H10 CONECT B51 4 F52 F53 N43 N50 CONECT C1 3 C2 C6 H11 CONECT C2 4 C1 C3 H12 H13 CONECT C3 4 C2 C4 H14 H15 CONECT C4 3 C3 C5 O11 CONECT C5 4 C4 C6 C7 H16 CONECT C6 3 C1 C5 O10 CONECT C7 3 C5 C8 O9 CONECT C8 3 C7 C12 C16 CONECT C12 3 C13 C8 H17 CONECT C14 3 C13 C15 N17 CONECT C16 3 C15 C21 C8 CONECT C18 3 N17 N19 O23 CONECT C25 4 C26 N19 H18 H19 CONECT C29 3 C28 C32 N30 CONECT C32 4 C29 O33 H20 H21 CONECT C34 3 C35 C39 O33 CONECT C35 3 C34 C36 H22 CONECT C36 3 C35 C37 H23 CONECT C37 3 C36 C38 C40 CONECT C38 3 C37 C39 H24 CONECT C39 3 C34 C38 H25 CONECT C40 4 C37 C41 C42 H26 CONECT C41 3 C40 C46 N43 CONECT C42 3 C40 C47 N50 CONECT C44 3 C45 C54 N43 CONECT C45 3 C44 C46 H27 CONECT C46 3 C41 C45 C55 CONECT C47 3 C42 C48 C57 CONECT C48 3 C47 C49 H28 CONECT C49 3 C48 C56 N50 CONECT C54 4 C44 H29 H30 H31 CONECT C55 4 C46 H32 H33 H34 CONECT C56 4 C49 H35 H36 H37 CONECT C57 4 C47 H38 H39 H40 CONECT F52 1 B51 CONECT F53 1 B51 CONECT N17 3 C22 C14 C18 CONECT N19 3 C20 C18 C25 CONECT N27 3 C26 C28 N31 CONECT N30 2 C29 N31 CONECT N31 2 N27 N30 CONECT N43 3 B51 C41 C44 CONECT N50 3 B51 C42 C49 CONECT O9 1 C7 CONECT O10 2 C6 H41 CONECT O11 1 C4 CONECT O23 1 C18 CONECT O24 1 C20 CONECT O33 2 C32 C34 CONECT H1 1 C13 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C12 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C35 CONECT H23 1 C36 CONECT H24 1 C38 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C45 CONECT H28 1 C48 CONECT H29 1 C54 CONECT H30 1 C54 CONECT H31 1 C54 CONECT H32 1 C55 CONECT H33 1 C55 CONECT H34 1 C55 CONECT H35 1 C56 CONECT H36 1 C56 CONECT H37 1 C56 CONECT H38 1 C57 CONECT H39 1 C57 CONECT H40 1 C57 CONECT H41 1 O10 END HET 0I7 98 HETNAM 0I7 3-[2-[4-[[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1 HETNAM 2 0I7 ,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6, HETNAM 3 0I7 9,11-tetraen-8-yl]phenoxy]methyl]-1,2,3-triazol-1-yl]et HETNAM 4 0I7 hyl]-1,5-dimethyl-6-[(1S)-2-oxidanyl-6-oxidanylidene-cy HETNAM 5 0I7 clohex-2-en-1-yl]carbonyl-quinazoline-2,4-dione FORMUL 0I7 C41 H41 B F2 N7 O6 RESIDUE 0IC 51 CONECT C7 4 O2 H1 H2 H3 CONECT C8 3 C6 O3 C10 CONECT C9 4 O3 H4 H5 H6 CONECT O1 2 C5 C4 CONECT C1 4 C TE H7 H8 CONECT O5 1 S CONECT C5 4 O1 H9 H10 H11 CONECT C6 3 C8 C4 O2 CONECT C4 3 O1 C6 C3 CONECT O4 1 S CONECT C3 3 C4 C2 H12 CONECT O3 2 C8 C9 CONECT C2 3 C3 TE C10 CONECT S 4 O5 O4 N C15 CONECT N 3 S H13 H14 CONECT C15 3 S C14 C16 CONECT C14 3 C15 C13 H15 CONECT C13 3 C14 C12 H16 CONECT C16 3 C15 C17 H17 CONECT C17 3 C16 C12 H18 CONECT C12 3 C13 C17 SE CONECT SE 2 C12 C11 CONECT C11 4 SE C H19 H20 CONECT C 4 C1 C11 O H21 CONECT O 2 C H22 CONECT TE 2 C1 C2 CONECT C10 3 C8 C2 H23 CONECT O2 2 C7 C6 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C3 CONECT H13 1 N CONECT H14 1 N CONECT H15 1 C14 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C CONECT H22 1 O CONECT H23 1 C10 END HET 0IC 51 HETSYN 0IC 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propy HETSYN 2 0IC l)selanyl)benzenesulfonamide HETNAM 0IC 4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-p HETNAM 2 0IC ropyl]selanylbenzenesulfonamide FORMUL 0IC C18 H23 N O6 S Se Te RESIDUE 0IE 100 CONECT O1 1 C2 CONECT C7 3 C6 C21 C8 CONECT C6 3 C7 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 C20 CONECT C2 3 O1 C3 C30 CONECT C10 3 C11 C9 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C22 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 H10 CONECT C19 4 C18 C24 C28 H11 CONECT C20 4 C3 O29 H12 H13 CONECT C21 4 C7 H14 H15 H16 CONECT C22 4 C12 H17 H18 H19 CONECT C23 4 C16 H20 H21 H22 CONECT C24 4 C19 C25 C43 C44 CONECT C25 4 C24 C26 H23 H24 CONECT C26 4 C25 C27 O42 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C19 C27 C41 CONECT C30 4 C2 C31 H27 H28 CONECT C31 3 C30 C32 C36 CONECT C32 4 C31 C33 C38 C39 CONECT C33 4 C32 C34 H29 H30 CONECT C34 4 C33 C35 O40 H31 CONECT C35 4 C34 C36 H32 H33 CONECT C36 3 C31 C35 C37 CONECT C37 4 C36 H34 H35 H36 CONECT C38 4 C32 H37 H38 H39 CONECT C39 4 C32 H40 H41 H42 CONECT C41 4 C28 H43 H44 H45 CONECT C43 4 C24 H46 H47 H48 CONECT C44 4 C24 H49 H50 H51 CONECT C8 3 C7 C9 H52 CONECT C9 3 C10 C8 H53 CONECT O29 2 C20 H54 CONECT O40 2 C34 H55 CONECT O42 2 C26 H56 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C4 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C34 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C37 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C38 CONECT H38 1 C38 CONECT H39 1 C38 CONECT H40 1 C39 CONECT H41 1 C39 CONECT H42 1 C39 CONECT H43 1 C41 CONECT H44 1 C41 CONECT H45 1 C41 CONECT H46 1 C43 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 C44 CONECT H50 1 C44 CONECT H51 1 C44 CONECT H52 1 C8 CONECT H53 1 C9 CONECT H54 1 O29 CONECT H55 1 O40 CONECT H56 1 O42 END HET 0IE 100 HETNAM 0IE Siphonaxanthin FORMUL 0IE C40 H56 O4 RESIDUE 0IF 15 CONECT C02 3 C03 C08 N01 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C05 C08 F07 CONECT C08 3 C02 C06 C09 CONECT C09 2 C08 N10 CONECT F07 1 C06 CONECT N01 3 C02 H4 H5 CONECT N10 1 C09 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 N01 CONECT H5 1 N01 END HET 0IF 15 HETNAM 0IF 2-amino-6-fluorobenzonitrile FORMUL 0IF C7 H5 F N2 RESIDUE 0IG 47 CONECT O 1 C CONECT C 3 O C1 N4 CONECT N 3 C2 C1 C7 CONECT C5 4 N3 H1 H2 H3 CONECT C4 3 N2 N3 O1 CONECT C3 3 N1 C7 N2 CONECT C2 3 N N1 H4 CONECT C1 4 C N H5 H6 CONECT N1 2 C3 C2 CONECT C10 3 C11 C17 N5 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 N6 CONECT C15 3 C14 C16 H9 CONECT C16 3 C11 C15 H10 CONECT C17 3 C10 S H11 CONECT C6 4 N2 H12 H13 H14 CONECT C7 3 N C3 C8 CONECT C8 3 C7 N3 O2 CONECT C9 3 N4 N5 S CONECT N2 3 C4 C3 C6 CONECT N3 3 C5 C4 C8 CONECT N4 3 C C9 H15 CONECT N5 2 C10 C9 CONECT N6 2 C14 N7 CONECT N7 2 N6 N8 CONECT N8 2 N7 H16 CONECT O1 1 C4 CONECT O2 1 C8 CONECT S 2 C17 C9 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 N4 CONECT H16 1 N8 END HET 0IG 47 HETNAM 0IG ~{N}-[4-[4-[(azanylidene-$l^{4}-azanylidene)amino]pheny HETNAM 2 0IG l]-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylid HETNAM 3 0IG ene)purin-7-yl]ethanamide FORMUL 0IG C18 H16 N9 O3 S RESIDUE 0IH 61 CONECT C4 3 C5 C9 C3 CONECT C14 3 C13 C15 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C11 3 C12 N1 N2 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C9 H5 CONECT C9 3 C4 C8 H6 CONECT C10 4 N1 C2 H7 H8 CONECT C12 3 C11 C13 S1 CONECT C13 3 C14 C12 H9 CONECT N1 3 C11 C10 C29 CONECT N2 2 C11 C16 CONECT C3 4 C4 C2 H11 H12 CONECT N3 3 C26 N4 H13 CONECT O1 2 C1 H14 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C10 C3 C1 H15 CONECT CL1 1 C7 CONECT C15 3 C14 CL2 S1 CONECT CL2 1 C15 CONECT S1 2 C12 C15 CONECT C16 3 N2 C17 C28 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 C27 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C20 C24 C26 CONECT C26 3 N3 C25 N6 CONECT N4 2 N3 N5 CONECT N5 2 N4 N6 CONECT N6 2 C26 N5 CONECT C27 3 C19 C28 H22 CONECT C28 3 C16 C27 C29 CONECT C29 3 N1 C28 O3 CONECT O3 1 C29 CONECT H1 1 C14 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C13 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 N3 CONECT H14 1 O1 CONECT H15 1 C2 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C27 END HET 0IH 61 HETNAM 0IH (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6 HETNAM 2 0IH -[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]me HETNAM 3 0IH thyl]-3-(4-chlorophenyl)propanoic acid FORMUL 0IH C29 H20 Cl2 N6 O3 S RESIDUE 0IL 86 CONECT C0S 4 C1S C9E H0S H0SA CONECT C0T 4 C1T C9F H0T H0TA CONECT C1E 3 O1E C2E O3E CONECT O1E 1 C1E CONECT C1F 3 O1F O2E C2F CONECT O1F 1 C1F CONECT C1S 4 C0S C2S H1S H1SA CONECT C1T 4 C0T C2T H1T H1TA CONECT C28 4 C3T H28 H28A H28B CONECT C2E 4 C1E C3E H2E H2EA CONECT O2E 2 C1F C3E CONECT C2F 4 C1F C3F H2F H2FA CONECT C2S 4 C1S C3S H2S H2SA CONECT C2T 4 C1T C3T H2T H2TA CONECT C3E 4 C2E O2E C4E H3E CONECT O3E 2 C1E HO3E CONECT C3F 4 C2F C4F H3F H3FA CONECT C3S 4 C2S C4S H3S H3SA CONECT C3T 4 C28 C2T H3T H3TA CONECT C4E 4 C3E C5E H4E H4EA CONECT C4F 4 C3F C5F H4F H4FA CONECT C4S 4 C3S H4S H4SA H4SB CONECT C5E 4 C4E C6E H5E H5EA CONECT C5F 4 C4F C6F H5F H5FA CONECT C6E 4 C5E C7E H6E H6EA CONECT C6F 4 C5F C7F H6F H6FA CONECT C7E 4 C6E C8E H7E H7EA CONECT C7F 4 C6F C8F H7F H7FA CONECT C8E 4 C7E C9E H8E H8EA CONECT C8F 4 C7F C9F H8F H8FA CONECT C9E 4 C0S C8E H9E H9EA CONECT C9F 4 C0T C8F H9F H9FA CONECT H0S 1 C0S CONECT H0SA 1 C0S CONECT H0T 1 C0T CONECT H0TA 1 C0T CONECT H1S 1 C1S CONECT H1SA 1 C1S CONECT H1T 1 C1T CONECT H1TA 1 C1T CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H2E 1 C2E CONECT H2EA 1 C2E CONECT H2F 1 C2F CONECT H2FA 1 C2F CONECT H2S 1 C2S CONECT H2SA 1 C2S CONECT H2T 1 C2T CONECT H2TA 1 C2T CONECT H3E 1 C3E CONECT HO3E 1 O3E CONECT H3F 1 C3F CONECT H3FA 1 C3F CONECT H3S 1 C3S CONECT H3SA 1 C3S CONECT H3T 1 C3T CONECT H3TA 1 C3T CONECT H4E 1 C4E CONECT H4EA 1 C4E CONECT H4F 1 C4F CONECT H4FA 1 C4F CONECT H4S 1 C4S CONECT H4SA 1 C4S CONECT H4SB 1 C4S CONECT H5E 1 C5E CONECT H5EA 1 C5E CONECT H5F 1 C5F CONECT H5FA 1 C5F CONECT H6E 1 C6E CONECT H6EA 1 C6E CONECT H6F 1 C6F CONECT H6FA 1 C6F CONECT H7E 1 C7E CONECT H7EA 1 C7E CONECT H7F 1 C7F CONECT H7FA 1 C7F CONECT H8E 1 C8E CONECT H8EA 1 C8E CONECT H8F 1 C8F CONECT H8FA 1 C8F CONECT H9E 1 C9E CONECT H9EA 1 C9E CONECT H9F 1 C9F CONECT H9FA 1 C9F END HET 0IL 86 HETNAM 0IL (3R)-3-(tetradecanoyloxy)tetradecanoic acid FORMUL 0IL C28 H54 O4 RESIDUE 0IM 25 CONECT C03 3 C04 C02 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 N07 CONECT C08 3 C09 C15 N07 CONECT C10 3 C09 N11 H3 CONECT C01 3 C02 C06 H4 CONECT C02 3 C03 C01 H5 CONECT C06 3 C05 C01 H6 CONECT C09 3 C08 C10 C12 CONECT C12 3 C09 O13 O14 CONECT C15 4 C08 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT N07 3 C05 C08 N11 CONECT N11 2 C10 N07 CONECT O13 2 C12 H7 CONECT O14 1 C12 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C10 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C06 CONECT H7 1 O13 END HET 0IM 25 HETNAM 0IM 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid FORMUL 0IM C11 H7 F3 N2 O2 RESIDUE 0IN 30 CONECT CAE 3 CAF CAG CAI CONECT CAF 4 CAE CAJ HAF HAFA CONECT CAG 3 CAE CAH OAO CONECT CAH 3 CAG NAK CAM CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAP CAR CONECT NAK 2 CAH CAQ CONECT NAL 2 CAP CAS CONECT CAM 3 CAH CAN CAT CONECT CAN 3 CAI CAM HAN CONECT OAO 2 CAG HOAO CONECT CAP 3 CAJ NAL HAP CONECT CAQ 3 NAK CAV HAQ CONECT CAR 3 CAJ CAU HAR CONECT CAS 3 NAL CAU HAS CONECT CAT 3 CAM CAV HAT CONECT CAU 3 CAR CAS HAU CONECT CAV 3 CAQ CAT HAV CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAI 1 CAI CONECT HAN 1 CAN CONECT HOAO 1 OAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV END HET 0IN 30 HETNAM 0IN 7-(pyridin-3-ylmethyl)quinolin-8-ol FORMUL 0IN C15 H12 N2 O RESIDUE 0IP 61 CONECT CAA 4 CAB CAF H1 H2 CONECT CAB 3 CAA CAC OAL CONECT CAC 4 CAB CAD CAM CAN CONECT CAD 3 CAC CAE CAG CONECT CAE 4 CAD CAF CAJ CAK CONECT CAF 4 CAA CAE H3 H4 CONECT CAG 3 CAD CAH OAX CONECT CAH 3 CAG CAI OAY CONECT CAI 4 CAH CAJ CAP CBB CONECT CAJ 4 CAE CAI CAS OAO CONECT CAK 4 CAE H5 H6 H7 CONECT CAM 4 CAC H8 H9 H10 CONECT CAN 4 CAC H11 H12 H13 CONECT CAP 4 CAI CAQ CAT H14 CONECT CAQ 4 CAP CAR CAW CBD CONECT CAR 3 CAQ CAS CAZ CONECT CAS 4 CAJ CAR H16 H17 CONECT CAT 3 CAP OAU OBE CONECT CAV 4 CAW CBC OAU H18 CONECT CAW 3 CAQ CAV OBA CONECT CAZ 3 CAR H19 H20 CONECT CBB 4 CAI H22 H23 H24 CONECT CBC 4 CAV H25 H26 H27 CONECT CBD 4 CAQ H28 H29 H30 CONECT OAL 1 CAB CONECT OAO 2 CAJ H31 CONECT OAU 2 CAT CAV CONECT OAX 2 CAG H32 CONECT OAY 1 CAH CONECT OBA 1 CAW CONECT OBE 1 CAT CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAP CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAV CONECT H19 1 CAZ CONECT H20 1 CAZ CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CBB CONECT H25 1 CBC CONECT H26 1 CBC CONECT H27 1 CBC CONECT H28 1 CBD CONECT H29 1 CBD CONECT H30 1 CBD CONECT H31 1 OAO CONECT H32 1 OAX END HET 0IP 61 HETNAM 0IP Terretonin C FORMUL 0IP C24 H30 O7 RESIDUE 0IT 63 CONECT C3 4 S C11 H11 H2A CONECT S 4 C3 O2S O1S N CONECT C11 3 C3 C6 C21 CONECT C6 3 C11 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C31 H4 CONECT C31 3 C4 C21 H3 CONECT C21 3 C11 C31 H21 CONECT O2S 1 S CONECT O1S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 CD C CA1 CONECT CA1 4 N1 C1 HA2 HA3 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 CA2 H2 CONECT CA2 4 N2 C2 CB1 HA1 CONECT C2 3 CA2 O2 HXT CONECT O2 1 C2 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 CG1 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT H11 1 C3 CONECT H2A 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C31 CONECT H21 1 C21 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT HXT 1 C2 CONECT H2 1 N2 CONECT HA1 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 END HET 0IT 63 HETSYN 0IT CVS1578 HETNAM 0IT amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopi HETNAM 2 0IT peridin-1-yl}acetyl)amino]-5-oxopentyl}amino)methanimin HETNAM 3 0IT ium FORMUL 0IT C20 H31 N6 O5 S1 1+ RESIDUE 0IU 98 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N CA CONECT O 1 C CONECT N 3 C1 C2 C CONECT N1 3 C3 CA CB CONECT C3 3 N1 O1 CN CONECT O1 1 C3 CONECT CA 4 C N1 HA2 HA3 CONECT CB 4 N1 CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 O2 CA1 N2 CONECT O2 1 C4 CONECT CA1 4 C4 CN CB1 HA CONECT CN 4 C3 CA1 HN2 HN3 CONECT CB1 4 CA1 CG1 HB1 HB2 CONECT CG1 3 CB1 CD21 ND1 CONECT CD21 3 CG1 SE2 HD21 CONECT SE2 2 CD21 CE11 CONECT CE11 3 SE2 ND1 NZ CONECT ND1 2 CG1 CE11 CONECT NZ 3 CE11 HNZ1 HNZ2 CONECT C11 4 C21 O11 C12 H121 CONECT C21 4 C11 C31 N2 H2 CONECT C31 4 C21 C1' H31 H32 CONECT C1' 4 C31 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C4 C21 HN22 CONECT O11 2 C11 HO1 CONECT C12 4 C11 C22 O12 H122 CONECT C22 4 C12 C32 H211 H221 CONECT C32 4 C22 C41 C5 H3 CONECT C41 4 C32 H41 H42 H43 CONECT C5 4 C32 H51 H52 H53 CONECT O12 2 C12 HO11 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA 1 CA1 CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD21 1 CD21 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT H121 1 C11 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT H122 1 C12 CONECT H211 1 C22 CONECT H221 1 C22 CONECT H3 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HO11 1 O12 END HET 0IU 98 HETSYN 0IU P2-P3 butanediamide renin inhibitor (1) HETNAM 0IU (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R, HETNAM 2 0IU 3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N HETNAM 3 0IU ~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenyl HETNAM 4 0IU ethyl]butanediamide FORMUL 0IU C34 H53 N5 O5 S1 RESIDUE 0IV 69 CONECT C 4 C1 S H1 H2A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 4 C O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N CB C7 HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG N1 HD1 HD2 CONECT C7 3 CA O N1 CONECT O 1 C7 CONECT N1 3 CD C7 CA1 CONECT CA1 4 N1 C8 HA2 HA3 CONECT C8 3 CA1 O1 N2 CONECT O1 1 C8 CONECT C21 4 C31 C11 H21 H22 CONECT C31 4 C21 NE H31 H32 CONECT N2 3 C8 CA2 HN2 CONECT CA2 4 N2 C9 CB1 HA1 CONECT C9 3 CA2 O2 H99 CONECT O2 1 C9 CONECT CB1 4 CA2 CG1 HB1 HB21 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C31 CZ CD1 CONECT C11 4 C21 CG1 H11 H12 CONECT CG1 4 CB1 C11 CD1 HG CONECT CD1 4 NE CG1 HD11 HD21 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ HN21 HN22 CONECT H1 1 C CONECT H2A 1 C CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HA2 1 CA1 CONECT HA3 1 CA1 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT HN2 1 N2 CONECT HA1 1 CA2 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD21 1 CD1 CONECT HN1 1 NH1 CONECT HN21 1 NH2 CONECT HN22 1 NH2 CONECT H99 1 C9 END HET 0IV 69 HETSYN 0IV CVS1694 HETNAM 0IV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}- HETNAM 2 0IV N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopro HETNAM 3 0IV pan-2-yl}acetamide FORMUL 0IV C23 H34 N6 O5 S1 RESIDUE 0IW 81 CONECT N1 3 C C2 C6 CONECT C 3 N1 O N CONECT O 1 C CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 CM C5 CONECT CM 4 N4 HM1 HM2 HM3 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C11 4 C21 S1 H11 H221 CONECT C21 4 C11 C31 H211 H24 CONECT C31 4 C21 N2 C4 H3 CONECT N2 3 C1 C31 HN2 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C1' H511 H521 CONECT C1' 3 C51 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT C12 3 C22 C61 H1 CONECT C22 3 C12 C32 H2 CONECT C32 3 C22 C41 H33 CONECT C41 3 C32 S1 C52 CONECT S1 4 C11 C41 O11 O2 CONECT O11 1 S1 CONECT O2 1 S1 CONECT C52 3 C41 C61 H5 CONECT C61 3 C12 C52 H6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C11 CONECT H221 1 C11 CONECT H211 1 C21 CONECT H24 1 C21 CONECT H3 1 C31 CONECT HN2 1 N2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H511 1 C51 CONECT H521 1 C51 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H1 1 C12 CONECT H2 1 C22 CONECT H33 1 C32 CONECT H5 1 C52 CONECT H6 1 C61 END HET 0IW 81 HETSYN 0IW APC-3316, bound form; 4-Methylpiperazine-1-carboxylic a HETSYN 2 0IW cid [1-[(3-benzenesulfonyl-1-phenethylallyl)carbamoyl]- HETSYN 3 0IW 2-phenylethyl]amide, bound form HETNAM 0IW Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phe HETNAM 2 0IW nyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide FORMUL 0IW C32 H40 N4 O4 S RESIDUE 0IZ 50 CONECT N1 3 C4 C5 H1 CONECT C4 3 N1 O C3 CONECT C5 4 N1 C6 C9 H2 CONECT C6 4 C5 N2 H3 H4 CONECT C7 4 C8 N2 C9 H5 CONECT C8 3 C7 O1 O2 CONECT C10 4 C9 C11 H6 H7 CONECT O1 1 C8 CONECT O2 2 C8 H8 CONECT N2 3 C6 C7 H9 CONECT C9 4 C5 C7 C10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 B H14 H15 CONECT B 4 C12 O5 O4 O3 CONECT O5 2 B H10 CONECT O4 2 B H17 CONECT O3 2 B H18 CONECT O 1 C4 CONECT C3 4 C4 N C1 H19 CONECT N 3 C3 H20 H21 CONECT C1 4 C3 C2 C H23 CONECT C2 4 C1 H24 H25 H26 CONECT C 4 C1 H27 H28 H29 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O2 CONECT H9 1 N2 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H17 1 O4 CONECT H18 1 O3 CONECT H19 1 C3 CONECT H20 1 N CONECT H21 1 N CONECT H23 1 C1 CONECT H24 1 C2 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H27 1 C CONECT H28 1 C CONECT H29 1 C CONECT H10 1 O5 END HET 0IZ 50 HETNAM 0IZ 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-bu HETNAM 2 0IZ tanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-o HETNAM 3 0IZ xidanyl-bis(oxidanyl)boron FORMUL 0IZ C13 H27 B1 N3 O6 1- RESIDUE 0J0 57 CONECT C13 3 C12 N14 H13 CONECT C15 4 C21 N14 C16 H15 CONECT C17 4 C18 N22 C16 H17 CONECT C20 4 C21 C19 N22 H20 CONECT C21 4 C15 C20 H21 H21A CONECT C24 4 N22 H24 H24A H24B CONECT C28 3 O29 N02 C27 CONECT O29 1 C28 CONECT N02 3 C28 C01 C03 CONECT C01 4 N02 H01 H01A H01B CONECT C27 3 C28 C09 H27 CONECT C09 3 C27 C08 O10 CONECT C08 3 C09 C07 C03 CONECT C07 3 C08 C06 H07 CONECT C06 3 C07 C05 H06 CONECT C05 3 C06 C04 H05 CONECT C04 3 C05 C03 H04 CONECT C03 3 N02 C08 C04 CONECT O10 2 C09 C11 CONECT C11 4 O10 C12 H11 H11A CONECT C12 3 C13 C11 N26 CONECT N26 2 C12 N25 CONECT N25 2 N26 N14 CONECT N14 3 C13 C15 N25 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N22 4 C17 C20 C24 C23 CONECT C23 4 N22 H23 H23A H23B CONECT C16 4 C15 C17 H16 H16A CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H27 1 C27 CONECT H07 1 C07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 0J0 57 HETNAM 0J0 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydro HETNAM 2 0J0 quinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azon HETNAM 3 0J0 iabicyclo[3.2.1]octane FORMUL 0J0 C22 H28 N5 O2 1+ RESIDUE 0J1 97 CONECT C02 4 C03 H021 H022 H1 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C03 C05 H042 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H092 H091 CONECT C10 3 C09 O11 O12 CONECT C13 4 C14 O12 H131 H132 CONECT C14 4 C13 C15 O36 H141 CONECT C15 4 C14 O16 H151 H152 CONECT C21 4 C22 C34 O20 H211 CONECT C22 4 C21 C24 O23 H221 CONECT C24 4 C22 C26 O25 H241 CONECT C26 4 C24 C28 O27 H261 CONECT C28 4 C26 C34 O29 H281 CONECT C34 4 C21 C28 O35 H341 CONECT C37 3 C39 O36 O38 CONECT C39 4 C37 C40 H392 H391 CONECT C40 4 C39 C41 H402 H401 CONECT C41 4 C40 C42 H411 H412 CONECT C42 4 C41 C43 H422 H421 CONECT C43 4 C42 C44 H432 H431 CONECT C44 4 C43 C45 H442 H441 CONECT C45 4 C44 C46 H452 H451 CONECT C46 4 C45 H462 H461 H2 CONECT O11 1 C10 CONECT O12 2 C10 C13 CONECT O16 2 C15 P17 CONECT O18 1 P17 CONECT O19 2 P17 H3 CONECT O20 2 C21 P17 CONECT O23 2 C22 H231 CONECT O25 2 C24 H251 CONECT O27 2 C26 H271 CONECT O29 2 C28 P30 CONECT O31 2 P30 H4 CONECT O32 2 P30 H5 CONECT O33 1 P30 CONECT O35 2 C34 H351 CONECT O36 2 C14 C37 CONECT O38 1 C37 CONECT P17 4 O16 O18 O19 O20 CONECT P30 4 O29 O31 O32 O33 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H1 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H241 1 C24 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H341 1 C34 CONECT H392 1 C39 CONECT H391 1 C39 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H422 1 C42 CONECT H421 1 C42 CONECT H432 1 C43 CONECT H431 1 C43 CONECT H442 1 C44 CONECT H441 1 C44 CONECT H452 1 C45 CONECT H451 1 C45 CONECT H462 1 C46 CONECT H461 1 C46 CONECT H2 1 C46 CONECT H3 1 O19 CONECT H231 1 O23 CONECT H251 1 O25 CONECT H271 1 O27 CONECT H4 1 O31 CONECT H5 1 O32 CONECT H351 1 O35 END HET 0J1 97 HETNAM 0J1 (2R)-3-{[(R)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetra HETNAM 2 0J1 hydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}p HETNAM 3 0J1 ropane-1,2-diyl dinonanoate FORMUL 0J1 C27 H52 O16 P2 RESIDUE 0J2 30 CONECT C1 4 C3 C4 H1 H2 CONECT C2 4 C4 H3 H4 H5 CONECT C3 3 C1 O1 O2 CONECT O1 2 C3 H6 CONECT O2 1 C3 CONECT N1 2 N2 C8 CONECT N2 3 N1 C7 H11 CONECT O3 1 C5 CONECT C4 4 C1 C2 C8 H7 CONECT N3 3 C10 H8 H9 CONECT C5 3 O3 C6 N4 CONECT C6 3 C5 C7 C9 CONECT N4 3 C5 C10 H10 CONECT C7 3 N2 C6 N5 CONECT C8 3 N1 C4 C9 CONECT C9 3 C6 C8 O4 CONECT N5 2 C7 C10 CONECT O4 1 C9 CONECT C10 3 N3 N4 N5 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 O1 CONECT H7 1 C4 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 N4 CONECT H11 1 N2 END HET 0J2 30 HETNAM 0J2 (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J2 5-c]pyridazin-3-yl)butanoic acid FORMUL 0J2 C10 H11 N5 O4 RESIDUE 0J3 54 CONECT CAQ 4 CAO NBE H1 H2 CONECT CAO 4 CAQ NBD H3 H4 CONECT NBD 3 CAO CAA CAP CONECT CAA 4 NBD H6 H7 H8 CONECT CAP 4 NBD CAR H9 H10 CONECT CAR 4 CAP NBE H11 H12 CONECT NBE 3 CAQ CAR CAX CONECT CAX 3 NBE CAM CAJ CONECT CAM 3 CAX CBB H13 CONECT CBB 3 CAM CBA CAZ CONECT CAJ 3 CAX NAT H14 CONECT NAT 2 CAJ CBA CONECT CBA 3 CBB NAT CAN CONECT CAN 3 CBA CAY H15 CONECT CAY 3 CAN CBF CAL CONECT CBF 4 CAY FAE FAF FAD CONECT FAE 1 CBF CONECT FAF 1 CBF CONECT FAD 1 CBF CONECT CAL 3 CAY CAZ H16 CONECT CAZ 3 CBB CAL NAU CONECT NAU 3 CAZ CAS H17 CONECT CAS 4 NAU CAV H18 H19 CONECT CAV 3 CAS CAK CAH CONECT CAK 3 CAV CAW H20 CONECT CAH 3 CAV CAG H21 CONECT CAG 3 CAH CAI H22 CONECT CAI 3 CAG CAW H23 CONECT CAW 3 CAK CAI NBC CONECT NBC 3 CAW OAC OAB CONECT OAC 1 NBC CONECT OAB 1 NBC CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAO CONECT H4 1 CAO CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAN CONECT H16 1 CAL CONECT H17 1 NAU CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAG CONECT H23 1 CAI END HET 0J3 54 HETNAM 0J3 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluo HETNAM 2 0J3 romethyl)quinolin-5-amine FORMUL 0J3 C22 H22 F3 N5 O2 RESIDUE 0J4 27 CONECT O1 1 C4 CONECT C4 3 O1 N1 C3 CONECT N1 3 C4 C1 H4 CONECT C1 3 N1 N5 N2 CONECT N5 3 C1 H1 H2 CONECT N2 2 C1 C2 CONECT C2 3 N2 C3 N3 CONECT C3 3 C4 C2 C6 CONECT C6 3 C3 O2 C5 CONECT O2 1 C6 CONECT N3 3 C2 N4 H3 CONECT N4 2 N3 C5 CONECT C5 3 C6 N4 C7 CONECT C7 4 C5 C10 C8 H5 CONECT C10 4 C7 H6 H7 H8 CONECT C8 3 C7 O4 O3 CONECT O4 2 C8 H9 CONECT O3 1 C8 CONECT H1 1 N5 CONECT H2 1 N5 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 O4 CONECT H4 1 N1 CONECT H3 1 N3 END HET 0J4 27 HETNAM 0J4 (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4, HETNAM 2 0J4 5-c]pyridazin-3-yl)propanoic acid FORMUL 0J4 C9 H9 N5 O4 RESIDUE 0J5 24 CONECT O4 2 C8 H1 CONECT C8 3 O4 O3 C7 CONECT O3 1 C8 CONECT C7 4 C8 C5 H2 H3 CONECT C5 3 C7 C6 N4 CONECT C6 3 C5 O2 C3 CONECT O2 1 C6 CONECT C3 3 C6 C4 C2 CONECT C4 3 C3 O1 N1 CONECT O1 1 C4 CONECT N4 2 C5 N3 CONECT N3 3 N4 C2 H4 CONECT C2 3 C3 N3 N2 CONECT N2 2 C2 C1 CONECT C1 3 N2 N5 N1 CONECT N5 3 C1 H5 H6 CONECT N1 3 C4 C1 H7 CONECT H1 1 O4 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 N1 CONECT H4 1 N3 END HET 0J5 24 HETNAM 0J5 (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyr HETNAM 2 0J5 idazin-3-yl)acetic acid FORMUL 0J5 C8 H7 N5 O4 RESIDUE 0J6 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 C19 H1 CONECT C19 3 C20 C23 C18 CONECT C23 3 C19 N22 H2 CONECT N22 3 C23 N21 H3 CONECT N21 2 N22 C18 CONECT C18 3 C19 N21 C17 CONECT C17 3 C18 C16 H4 CONECT C16 3 C15 C17 H5 CONECT N12 3 C13 C8 H6 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C6 H10 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H11 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 C20 CONECT H2 1 C23 CONECT H3 1 N22 CONECT H4 1 C17 CONECT H5 1 C16 CONECT H6 1 N12 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 N3 END HET 0J6 34 HETNAM 0J6 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamid HETNAM 2 0J6 e FORMUL 0J6 C15 H11 N7 O1 RESIDUE 0J7 39 CONECT O26 1 C13 CONECT C13 3 O26 N12 C14 CONECT N12 3 C13 C8 H1 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C6 H5 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 N4 N1 CONECT N4 3 C5 N3 H6 CONECT N3 2 N4 N2 CONECT N2 2 N3 N1 CONECT N1 2 C5 N2 CONECT C14 3 C13 C19 C15 CONECT C19 3 C14 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 C16 H9 CONECT C16 3 C17 C15 C20 CONECT C15 3 C14 C16 H10 CONECT C20 3 C16 N25 N21 CONECT N25 2 C20 C24 CONECT C24 3 N25 C23 H11 CONECT C23 3 C24 C22 H12 CONECT C22 3 C23 N21 H13 CONECT N21 2 C20 C22 CONECT H1 1 N12 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N4 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 CONECT H10 1 C15 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C22 END HET 0J7 39 HETNAM 0J7 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzam HETNAM 2 0J7 ide FORMUL 0J7 C18 H13 N7 O1 RESIDUE 0J8 57 CONECT C4 3 C5 N3 NAS CONECT C5 3 C4 C6 CAL CONECT C6 3 C5 N1 NAX CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAP 4 CAN CBG H1 H2 CONECT CAN 4 CAP NAW H3 H4 CONECT NAW 3 CAN CAO H5 CONECT CAO 4 NAW CAQ H7 H8 CONECT CAQ 4 CAO CBG H9 H10 CONECT CBG 4 CAP CAQ NBI H11 CONECT NBI 3 CBG CAM NAT CONECT CAM 3 NBI CBA H12 CONECT NAT 2 NBI CAJ CONECT CAJ 3 NAT CBA H13 CONECT CBA 3 CAM CAJ CAZ CONECT CAZ 3 CBA CAL CAI CONECT CAL 3 C5 CAZ H14 CONECT CAI 3 CAZ NAS H15 CONECT NAS 2 C4 CAI CONECT C2 3 N1 N3 CBJ CONECT CBJ 4 C2 FAD FAE FAC CONECT FAD 1 CBJ CONECT FAE 1 CBJ CONECT FAC 1 CBJ CONECT NAX 3 C6 CAR H16 CONECT CAR 4 NAX CAY H17 H18 CONECT CAY 3 CAR CAK CAG CONECT CAK 3 CAY CBB H19 CONECT CAG 3 CAY CAF H20 CONECT CAF 3 CAG CAH H21 CONECT CAH 3 CAF CBB H22 CONECT CBB 3 CAK CAH NBH CONECT NBH 3 CBB OAB OAA CONECT OAB 1 NBH CONECT OAA 1 NBH CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAN CONECT H4 1 CAN CONECT H5 1 NAW CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CBG CONECT H12 1 CAM CONECT H13 1 CAJ CONECT H14 1 CAL CONECT H15 1 CAI CONECT H16 1 NAX CONECT H17 1 CAR CONECT H18 1 CAR CONECT H19 1 CAK CONECT H20 1 CAG CONECT H21 1 CAF CONECT H22 1 CAH END HET 0J8 57 HETNAM 0J8 N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl HETNAM 2 0J8 ]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine FORMUL 0J8 C23 H21 F3 N8 O2 RESIDUE 0J9 43 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAW CONECT C5 3 C4 C6 CAR CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAX H2 H3 H4 CONECT CAB 4 CAX H5 H6 H7 CONECT CAC 4 CAX H8 H9 H10 CONECT NAD 3 C6 H11 H12 CONECT CAE 3 CAF CAJ H13 CONECT CAF 3 CAE CAL H14 CONECT CAI 3 CAQ CAG H15 CONECT CAJ 3 CAE CAS H16 CONECT CAK 3 CAS CAG H17 CONECT CAL 3 CAF CAT H18 CONECT NAO 2 CAR NAW CONECT CAQ 3 CAI CAR CAT CONECT CAR 3 C5 NAO CAQ CONECT CAS 3 CAJ CAK CAT CONECT CAT 3 CAL CAQ CAS CONECT NAW 3 C4 NAO CAX CONECT CAX 4 CAA CAB CAC NAW CONECT CAG 3 CAI CAK H19 CONECT H1 1 C2 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 NAD CONECT H12 1 NAD CONECT H13 1 CAE CONECT H14 1 CAF CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAG END HET 0J9 43 HETNAM 0J9 1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyri HETNAM 2 0J9 midin-4-amine FORMUL 0J9 C19 H19 N5 RESIDUE 0JA 57 CONECT F1 1 C2 CONECT C2 3 F1 C3 C23 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 O6 C22 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 N21 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 C20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S19 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 C18 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C16 C17 H9 H10 CONECT S19 2 C12 C20 CONECT C20 3 C10 S19 N21 CONECT N21 2 C7 C20 CONECT C22 3 C5 C23 H11 CONECT C23 3 C2 C22 N24 CONECT N24 3 C23 C25 H12 CONECT C25 3 N24 O26 C27 CONECT O26 1 C25 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H13 CONECT C29 3 C28 C30 H14 CONECT C30 3 C29 C31 H15 CONECT C31 3 C30 C32 C34 CONECT C32 3 C27 C31 CL3 CONECT CL3 1 C32 CONECT C34 4 C31 C35 C36 C37 CONECT C35 4 C34 C36 H16 H17 CONECT C36 4 C34 C35 H18 H19 CONECT C37 2 C34 N38 CONECT N38 1 C37 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 N24 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C36 END HET 0JA 57 HETNAM 0JA 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylc HETNAM 2 0JA arbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-f HETNAM 3 0JA luorophenyl]benzamide FORMUL 0JA C27 H19 Cl1 F1 N5 O3 S1 RESIDUE 0JB 34 CONECT O14 1 C13 CONECT C13 3 O14 C15 N12 CONECT C15 3 C13 C20 C16 CONECT C20 3 C15 N21 C19 CONECT N21 3 C20 C22 H1 CONECT C22 3 N21 N23 H2 CONECT N23 2 C22 C19 CONECT C19 3 C20 N23 C18 CONECT C18 3 C19 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C15 C17 H6 CONECT N12 3 C13 C8 H7 CONECT C8 3 N12 C7 C9 CONECT C7 3 C8 C6 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C6 3 C7 C11 C2 CONECT C2 3 C6 N3 N1 CONECT N3 3 C2 N4 H12 CONECT N4 2 N3 N5 CONECT N5 2 N4 N1 CONECT N1 2 C2 N5 CONECT H1 1 N21 CONECT H2 1 C22 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 N12 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 N3 END HET 0JB 34 HETNAM 0JB N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carbo HETNAM 2 0JB xamide FORMUL 0JB C15 H11 N7 O1 RESIDUE 0JC 28 CONECT PT1 4 N1 N2 I1 I2 CONECT N1 4 PT1 C1 H1 H14 CONECT N2 4 PT1 C2 H2 H16 CONECT C1 4 N1 C2 H3 H4 CONECT C2 4 N2 C1 H5 H6 CONECT I1 2 PT1 PT2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H1 1 N1 CONECT H14 1 N1 CONECT H2 1 N2 CONECT H16 1 N2 CONECT I2 2 PT1 PT2 CONECT PT2 4 I1 I2 N3 N4 CONECT N3 4 PT2 C8 H9 H10 CONECT N4 4 PT2 C9 H11 H12 CONECT C8 4 N3 C9 H51 H7 CONECT C9 4 N4 C8 H61 H8 CONECT H51 1 C8 CONECT H61 1 C9 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H11 1 N4 CONECT H12 1 N4 END HET 0JC 28 HETNAM 0JC Di-mu-iodobis(ethylenediamine)diplatinum(II) FORMUL 0JC C4 H16 I2 N4 Pt2 RESIDUE 0JD 21 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAB CAM CONECT OAB 1 CAJ CONECT CAM 4 CAJ OAI CAG H2 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAF CAK CONECT CAF 3 CAL CAD H3 CONECT CAD 3 CAF CAC H4 CONECT CAC 3 CAD CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAL CAE OAH CONECT OAH 2 CAK CAG CONECT CAG 4 CAM OAH H7 H8 CONECT H1 1 OAA CONECT H2 1 CAM CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAG END HET 0JD 21 HETNAM 0JD (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid FORMUL 0JD C9 H8 O4 RESIDUE 0JE 47 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ OAX H4 H5 CONECT OAX 2 CAY CAB CONECT CAB 3 OAX CAC CAA CONECT CAC 3 CAB CAI H6 CONECT CAA 3 CAB FAW CAD CONECT FAW 1 CAA CONECT CAD 3 CAA CAH H7 CONECT CAH 3 CAD NAG CAI CONECT NAG 3 CAH CAF H8 CONECT CAI 3 CAC CAH NAE CONECT NAE 2 CAI CAF CONECT CAF 3 NAG NAE CAJ CONECT CAJ 3 CAF NAK CAN CONECT NAK 3 CAJ NAL H10 CONECT NAL 2 NAK CAM CONECT CAM 3 NAL CAN H11 CONECT CAN 3 CAJ CAM NAO CONECT NAO 3 CAN CAP H12 CONECT CAP 3 NAO OAR NAQ CONECT OAR 1 CAP CONECT NAQ 3 CAP CAU CAS CONECT CAU 4 NAQ CAV H13 H14 CONECT CAV 4 CAU H15 H16 H17 CONECT CAS 4 NAQ CAT H18 H19 CONECT CAT 4 CAS H20 H21 H22 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 NAG CONECT H10 1 NAK CONECT H11 1 CAM CONECT H12 1 NAO CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 CAV CONECT H16 1 CAV CONECT H17 1 CAV CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 CAT END HET 0JE 47 HETNAM 0JE 3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazo HETNAM 2 0JE l-4-yl]-1,1-diethylurea FORMUL 0JE C17 H21 F1 N6 O2 RESIDUE 0JF 69 CONECT C24 4 O2 H1 H2 H3 CONECT O2 2 C24 C5 CONECT C5 3 O2 C6 C4 CONECT C6 3 C5 C1 H4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 C25 CONECT C25 4 O3 H5 H6 H7 CONECT C3 3 C4 O4 C2 CONECT O4 2 C3 C26 CONECT C26 4 O4 H8 H9 H10 CONECT C2 3 C3 C1 H11 CONECT C1 3 C6 C2 N5 CONECT N5 3 C1 C16 H12 CONECT C16 3 N5 N2 N1 CONECT N2 2 C16 C13 CONECT N1 2 C16 C15 CONECT C15 3 N1 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 N2 C14 N3 CONECT N3 3 C13 C19 C18 CONECT C19 4 N3 C20 H15 H16 CONECT C18 4 N3 C17 H17 H18 CONECT C17 4 C18 C21 H19 H20 CONECT C21 4 C17 C20 H21 H22 CONECT C20 4 C19 C21 C22 H23 CONECT C22 3 C20 O1 N4 CONECT O1 1 C22 CONECT N4 3 C22 C23 H24 CONECT C23 4 N4 C7 H25 H26 CONECT C7 3 C23 C8 C12 CONECT C8 3 C7 C9 H27 CONECT C9 3 C8 C10 H28 CONECT C10 3 C9 C27 C11 CONECT C27 4 C10 H29 H30 H31 CONECT C11 3 C10 C12 H32 CONECT C12 3 C7 C11 H33 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C6 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C2 CONECT H12 1 N5 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C20 CONECT H24 1 N4 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C8 CONECT H28 1 C9 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C11 CONECT H33 1 C12 END HET 0JF 69 HETNAM 0JF (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)a HETNAM 2 0JF mino]pyrimidin-4-yl}piperidine-3-carboxamide FORMUL 0JF C27 H33 N5 O4 RESIDUE 0JG 50 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N29 CONECT C03 3 C02 C04 C19 CONECT C04 3 C03 N05 N27 CONECT N05 3 C04 C06 C10 CONECT C06 3 N05 C07 H3 CONECT C07 3 C06 C08 H4 CONECT C08 4 C07 O09 H5 H6 CONECT O09 2 C08 H7 CONECT C10 3 N05 C11 C19 CONECT C11 4 C10 C12 H8 H9 CONECT C12 4 C11 C13 C17 H10 CONECT C13 3 C12 O14 O16 CONECT O14 2 C13 C15 CONECT C15 4 O14 H11 H12 H13 CONECT O16 1 C13 CONECT C17 2 C12 N18 CONECT N18 1 C17 CONECT C19 3 C03 C10 C20 CONECT C20 3 C19 C21 C26 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 C25 CONECT C24 4 C23 H16 H17 H18 CONECT C25 3 C23 C26 H19 CONECT C26 3 C20 C25 H20 CONECT N27 2 C04 C28 CONECT C28 3 N27 N29 H21 CONECT N29 2 C02 C28 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C06 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 O09 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C28 END HET 0JG 50 HETSYN 0JG (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H- HETSYN 2 0JG pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate HETNAM 0JG methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl] HETNAM 2 0JG -5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2- HETNAM 3 0JG cyanopropanoate FORMUL 0JG C21 H21 N5 O3 RESIDUE 0JH 61 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 C03 N32 CONECT C03 3 C02 C04 C22 CONECT C04 3 C03 N05 N30 CONECT N05 3 C04 C06 C10 CONECT C06 4 N05 C07 H3 H4 CONECT C07 4 C06 C08 H5 H6 CONECT C08 4 C07 O09 H7 H8 CONECT O09 2 C08 H9 CONECT C10 3 N05 C11 C22 CONECT C11 4 C10 C12 H10 H11 CONECT C12 4 C11 C13 C20 H12 CONECT C13 3 C12 O14 O19 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 C17 C18 CONECT C16 4 C15 H13 H14 H15 CONECT C17 4 C15 H16 H17 H18 CONECT C18 4 C15 H19 H20 H21 CONECT O19 1 C13 CONECT C20 2 C12 N21 CONECT N21 1 C20 CONECT C22 3 C03 C10 C23 CONECT C23 3 C22 C24 C29 CONECT C24 3 C23 C25 H22 CONECT C25 3 C24 C26 H23 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H24 H25 H26 CONECT C28 3 C26 C29 H27 CONECT C29 3 C23 C28 H28 CONECT N30 2 C04 C31 CONECT C31 3 N30 N32 H29 CONECT N32 2 C02 C31 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 O09 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C29 CONECT H29 1 C31 END HET 0JH 61 HETSYN 0JH (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl HETSYN 2 0JH -7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, boun HETSYN 3 0JH d form HETNAM 0JH tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-met HETNAM 2 0JH hylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop HETNAM 3 0JH anoate FORMUL 0JH C24 H29 N5 O3 RESIDUE 0JI 24 CONECT C15 4 C08 H1 H2 H3 CONECT C01 3 C02 C06 H4 CONECT C02 3 C01 C03 H5 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 H7 CONECT C06 3 C01 C05 H8 CONECT C08 3 C15 C09 N07 CONECT C09 3 C08 C12 N10 CONECT C12 3 C09 O13 O14 CONECT N07 3 C04 C08 N11 CONECT N10 2 C09 N11 CONECT N11 2 N07 N10 CONECT O13 2 C12 H9 CONECT O14 1 C12 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 O13 END HET 0JI 24 HETNAM 0JI 5-methyl-1-phenyl-1,2,3-triazole-4-carboxylic acid FORMUL 0JI C10 H9 N3 O2 RESIDUE 0JJ 45 CONECT C7 4 C5 H1 H2 H3 CONECT C5 3 C7 C6 N2 CONECT C6 3 C5 C4 H4 CONECT N2 2 C5 S1 CONECT S1 2 N2 C4 CONECT C4 3 C6 S1 C3 CONECT C3 3 C4 C1 N1 CONECT C1 3 C3 C2 H5 CONECT C2 3 C1 C8 H6 CONECT N1 2 C3 N3 CONECT N3 3 N1 C8 C9 CONECT C8 3 C2 N3 N4 CONECT N4 2 C8 N5 CONECT N5 2 N4 C9 CONECT C9 3 N3 N5 C10 CONECT C10 4 C9 N6 H7 H8 CONECT N6 3 C10 C11 H9 CONECT C11 3 N6 C12 C14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 N7 H11 CONECT N7 2 C13 C15 CONECT C15 3 N7 C16 C14 CONECT C16 3 C15 C17 H12 CONECT C14 3 C11 C15 N8 CONECT N8 2 C14 C18 CONECT C18 3 N8 C17 H13 CONECT C17 3 C16 C18 O1 CONECT O1 2 C17 C19 CONECT C19 4 O1 H14 H15 H16 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N6 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 END HET 0JJ 45 HETNAM 0JJ 7-methoxy-N-{[6-(3-methyl-1,2-thiazol-5-yl)[1,2,4]triaz HETNAM 2 0JJ olo[4,3-b]pyridazin-3-yl]methyl}-1,5-naphthyridin-4-ami HETNAM 3 0JJ ne FORMUL 0JJ C19 H16 N8 O1 S1 RESIDUE 0JK 44 CONECT C18 3 C17 C13 H1 CONECT C17 3 C18 C21 C16 CONECT C21 3 C17 C20 H2 CONECT C20 3 C21 C19 H3 CONECT C19 3 C20 N5 H4 CONECT N5 2 C19 C16 CONECT C16 3 C17 N5 C15 CONECT C15 3 C16 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C13 3 C18 C14 C12 CONECT C12 4 C13 N4 H7 H8 CONECT N4 3 C12 C10 N3 CONECT C10 3 N4 C11 C9 CONECT C11 3 C10 O1 N1 CONECT O1 1 C11 CONECT N3 2 N4 N2 CONECT N2 2 N3 C9 CONECT C9 3 C10 N2 C8 CONECT C8 4 C9 C7 H9 H10 CONECT C7 4 C8 N1 H11 H12 CONECT N1 3 C11 C7 C4 CONECT C4 3 N1 C3 C5 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C1 3 C2 C6 H15 CONECT C6 3 C1 C5 H16 CONECT C5 3 C4 C6 H17 CONECT H1 1 C18 CONECT H2 1 C21 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C6 CONECT H17 1 C5 END HET 0JK 44 HETNAM 0JK 5-phenyl-3-(quinolin-6-ylmethyl)-3,5,6,7-tetrahydro-4H- HETNAM 2 0JK [1,2,3]triazolo[4,5-c]pyridin-4-one FORMUL 0JK C21 H17 N5 O1 RESIDUE 0JL 55 CONECT CBF 4 CBE H1 H2 H3 CONECT CBE 3 CBF CBB NBD CONECT CBB 3 CBE CBA H4 CONECT NBD 2 CBE S CONECT S 2 NBD CBA CONECT CBA 3 CBB S NAZ CONECT NAZ 3 CBA CAT CAY CONECT CAT 3 NAZ CAS OBG CONECT CAS 3 CAT CAW NAR CONECT OBG 1 CAT CONECT CAY 3 NAZ CAX H6 CONECT CAX 3 CAY CAW H7 CONECT CAW 3 CAS CAX NAV CONECT NAV 2 CAW NAU CONECT NAU 2 NAV NAR CONECT NAR 3 CAS NAU CAP CONECT CAP 4 NAR CAQ CAO H8 CONECT CAQ 4 CAP H9 H10 H11 CONECT CAO 3 CAP CAI CAN CONECT CAI 3 CAO CAH H12 CONECT CAH 3 CAI CAG CAL CONECT CAG 3 CAH CAF H13 CONECT CAN 3 CAO CAM H14 CONECT CAM 3 CAN CAL H15 CONECT CAL 3 CAH CAM NAK CONECT NAK 2 CAL CAJ CONECT CAJ 3 NAK CAF H16 CONECT CAF 3 CAG CAJ OAE CONECT OAE 2 CAF CAD CONECT CAD 4 OAE CAC H17 H18 CONECT CAC 4 CAD OAB H19 H20 CONECT OAB 2 CAC CAA CONECT CAA 4 OAB H21 H22 H23 CONECT H1 1 CBF CONECT H2 1 CBF CONECT H3 1 CBF CONECT H4 1 CBB CONECT H6 1 CAY CONECT H7 1 CAX CONECT H8 1 CAP CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAN CONECT H15 1 CAM CONECT H16 1 CAJ CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA END HET 0JL 55 HETNAM 0JL 3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3 HETNAM 2 0JL -methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazol HETNAM 3 0JL o[4,5-c]pyridin-4-one FORMUL 0JL C23 H22 N6 O3 S1 RESIDUE 0JM 46 CONECT O5 2 C16 H1 CONECT C16 3 O5 O1 C13 CONECT O1 1 C16 CONECT C13 4 C16 C12 N2 H2 CONECT C12 4 C13 C14 C15 S1 CONECT C14 4 C12 H3 H4 H5 CONECT C15 4 C12 H6 H7 H8 CONECT S1 2 C12 C11 CONECT N2 3 C13 C11 C10 CONECT C11 4 S1 N2 C9 H10 CONECT C10 4 N2 O4 C9 H11 CONECT O4 2 C10 H12 CONECT C9 4 C11 C10 N1 H13 CONECT N1 3 C9 C8 H14 CONECT C8 3 N1 O6 C7 CONECT O6 1 C8 CONECT C7 4 C8 C17 C1 H15 CONECT C17 3 C7 O2 O3 CONECT O2 2 C17 H16 CONECT O3 1 C17 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H17 CONECT C2 3 C1 C3 H18 CONECT C3 3 C2 C4 H19 CONECT C4 3 C3 C5 H20 CONECT C5 3 C6 C4 H21 CONECT H1 1 O5 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H10 1 C11 CONECT H11 1 C10 CONECT H12 1 O4 CONECT H13 1 C9 CONECT H14 1 N1 CONECT H15 1 C7 CONECT H16 1 O2 CONECT H17 1 C6 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C5 END HET 0JM 46 HETSYN 0JM Carbenicillin HETNAM 0JM (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}- HETNAM 2 0JM 7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan HETNAM 3 0JM e-2-carbo xylic acid FORMUL 0JM C17 H20 N2 O6 S1 RESIDUE 0JN 46 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NAX CONECT C5 3 C4 C6 CAS CONECT C6 3 N1 C5 NAD CONECT CAA 4 CAY H2 H3 H4 CONECT CAB 4 CAY H5 H6 H7 CONECT CAE 3 CAF CAI H8 CONECT CAF 3 CAE CAK H9 CONECT CAG 3 CAH CAJ H10 CONECT CAH 3 CAG CAR H11 CONECT CAI 3 CAE CAT H12 CONECT CAJ 3 CAG CAT H13 CONECT CAR 3 CAH CAM CAU CONECT CAS 3 C5 NAP CAM CONECT CAT 3 CAI CAJ CAU CONECT NAX 3 C4 CAY NAP CONECT CAY 4 CAA CAB NAX CAC CONECT CAC 4 CAY H14 H15 H16 CONECT NAP 2 CAS NAX CONECT NAD 3 C6 H17 H18 CONECT CAM 4 CAR CAS H19 H20 CONECT CAU 3 CAR CAT CAK CONECT CAK 3 CAF CAU H21 CONECT H1 1 C2 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 NAD CONECT H18 1 NAD CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAK END HET 0JN 46 HETNAM 0JN 1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4- HETNAM 2 0JN d]pyrimidin-4-amine FORMUL 0JN C20 H21 N5 RESIDUE 0JO 34 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 3 C CB N CONECT CB 3 CA H2 H3 CONECT N 2 CA C4A CONECT C4A 3 N C4 H4 CONECT C4 3 C4A C3 C5 CONECT C3 3 C4 O3 C2 CONECT O3 2 C3 H5 CONECT C2 3 C3 C2A N1 CONECT C2A 4 C2 H6 H7 H8 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H9 CONECT C5 3 C4 C6 C5A CONECT C5A 4 C5 OP4 H10 H11 CONECT OP4 2 C5A P CONECT P 4 OP4 OP3 OP1 OP2 CONECT OP3 1 P CONECT OP1 2 P H12 CONECT OP2 2 P H13 CONECT H1 1 OXT CONECT H2 1 CB CONECT H3 1 CB CONECT H4 1 C4A CONECT H5 1 O3 CONECT H6 1 C2A CONECT H7 1 C2A CONECT H8 1 C2A CONECT H9 1 C6 CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 OP1 CONECT H13 1 OP2 END HET 0JO 34 HETNAM 0JO 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyr HETNAM 2 0JO idin-4-yl}methylidene]amino}prop-2-enoic acid FORMUL 0JO C11 H13 N2 O7 P RESIDUE 0JP 37 CONECT C17 3 C16 C18 H17 CONECT C2 3 C3 C1 H2 CONECT C11 3 C10 N12 H11 CONECT C7 3 N8 N6 H7 CONECT C13 3 N12 S14 H13 CONECT C16 3 C17 C3 C15 CONECT C3 3 C2 C16 C4 CONECT C18 3 C17 C1 O19 CONECT C1 3 C2 C18 O20 CONECT C9 3 C15 C10 N8 CONECT C15 3 C16 C9 N6 CONECT C10 3 C11 C9 S14 CONECT C4 4 C3 C5 H42 H41 CONECT C5 4 C4 N6 H52 H51 CONECT C22 4 O19 H223 H221 H222 CONECT C21 4 O20 H213 H212 H211 CONECT N12 2 C11 C13 CONECT N8 2 C7 C9 CONECT N6 3 C7 C15 C5 CONECT O19 2 C18 C22 CONECT O20 2 C1 C21 CONECT S14 2 C13 C10 CONECT H17 1 C17 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H223 1 C22 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H211 1 C21 END HET 0JP 37 HETNAM 0JP 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5 HETNAM 2 0JP ,1-a]isoquinoline FORMUL 0JP C16 H15 N3 O2 S1 RESIDUE 0JQ 61 CONECT C11 4 O2 H1 H2 H3 CONECT O2 2 C11 C9 CONECT C9 3 O2 C5 C6 CONECT C5 3 C9 C2 H4 CONECT C6 3 C9 O1 C3 CONECT O1 2 C6 C10 CONECT C10 4 O1 H5 H6 H7 CONECT C3 3 C6 C1 H8 CONECT C1 3 C3 C2 C4 CONECT C2 3 C5 C1 N1 CONECT N1 2 C2 N2 CONECT N2 2 N1 C7 CONECT C7 3 N2 C4 H9 CONECT C4 3 C1 C7 C8 CONECT C8 3 C4 C12 C15 CONECT C12 3 C8 C13 H10 CONECT C13 3 C12 C16 C14 CONECT C16 4 C13 H11 H12 H13 CONECT C15 3 C8 N3 H14 CONECT N3 2 C15 C14 CONECT C14 3 C13 N3 N4 CONECT N4 3 C14 C24 C20 CONECT C24 4 N4 C23 H15 H16 CONECT C23 4 C24 C22 H17 H18 CONECT C20 4 N4 C21 H19 H20 CONECT C21 4 C20 C22 H21 H22 CONECT C22 4 C23 C21 C18 H23 CONECT C18 4 C22 C17 C19 O3 CONECT C17 4 C18 H24 H25 H26 CONECT C19 4 C18 H27 H28 H29 CONECT O3 2 C18 H30 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C5 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C3 CONECT H9 1 C7 CONECT H10 1 C12 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C19 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 O3 END HET 0JQ 61 HETNAM 0JQ 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2- HETNAM 2 0JQ yl]piperidin-4-yl}propan-2-ol FORMUL 0JQ C24 H30 N4 O3 RESIDUE 0JR 45 CONECT OAE 1 CAU CONECT CAU 3 OAE CAV NAR CONECT CAV 4 CAU OAG CAW H13 CONECT OAG 2 CAV H14 CONECT CAW 4 CAV CAB CAC CAP CONECT CAB 4 CAW H15 H16 H17 CONECT CAC 4 CAW H18 H19 H20 CONECT CAP 4 CAW OAS H21 H22 CONECT OAS 2 CAP H23 CONECT NAR 3 CAU CAN H12 CONECT CAN 4 NAR CAO H11 H10 CONECT CAO 4 CAN CAT H8 H9 CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT CAM H7 CONECT CAM 4 NAQ CAL H5 H6 CONECT CAL 3 CAM C2 C4 CONECT C2 3 CAL N1 H4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H3 CONECT C5 3 C6 C4 H2 CONECT C4 3 CAL C5 H1 CONECT H13 1 CAV CONECT H14 1 OAG CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAC CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 OAS CONECT H12 1 NAR CONECT H11 1 CAN CONECT H10 1 CAN CONECT H8 1 CAO CONECT H9 1 CAO CONECT H7 1 NAQ CONECT H5 1 CAM CONECT H6 1 CAM CONECT H4 1 C2 CONECT H3 1 C6 CONECT H2 1 C5 CONECT H1 1 C4 END HET 0JR 45 HETNAM 0JR (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(pyridin-3- HETNAM 2 0JR ylmethyl)amino]propyl}butanamide FORMUL 0JR C15 H23 N3 O4 RESIDUE 0JS 61 CONECT N11 2 C12 C10 CONECT C12 3 N11 C31 N13 CONECT C14 3 C15 N13 N18 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C19 N17 CONECT C19 4 C16 H192 H193 H191 CONECT C20 3 C15 C28 C21 CONECT C24 3 C25 C21 H241 CONECT C25 3 C24 C27 BR2 CONECT C27 3 C25 C28 H271 CONECT C28 3 C20 C27 O29 CONECT C30 4 O29 H302 H303 H301 CONECT C01 4 C02 H013 H011 H012 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C03 N05 H041 H042 CONECT C06 4 C07 N05 H062 H061 CONECT C07 4 C06 C08 C09 H071 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C07 C08 H091 H092 CONECT C10 3 N11 N05 N18 CONECT C21 3 C20 C24 O22 CONECT C23 4 O22 H232 H233 H231 CONECT C31 4 C12 H313 H311 H312 CONECT N05 3 C04 C06 C10 CONECT N13 2 C12 C14 CONECT N17 2 C16 N18 CONECT N18 3 C14 C10 N17 CONECT O22 2 C21 C23 CONECT O29 2 C28 C30 CONECT BR2 1 C25 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H191 1 C19 CONECT H241 1 C24 CONECT H271 1 C27 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H301 1 C30 CONECT H013 1 C01 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H231 1 C23 CONECT H313 1 C31 CONECT H311 1 C31 CONECT H312 1 C31 END HET 0JS 61 HETNAM 0JS 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cy HETNAM 2 0JS clopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]tri HETNAM 3 0JS azin-4-amine FORMUL 0JS C23 H30 Br N5 O2 RESIDUE 0JT 25 CONECT N 3 CA H H2 CONECT CA 4 N C19 C17 HA CONECT C19 4 CA C21 C20 H31 CONECT C21 4 C19 H32 H33 H34 CONECT C20 4 C19 H35 H36 H37 CONECT C17 4 CA C16 H38 H39 CONECT C16 4 C17 C H40 H41 CONECT C 3 C16 O OXT CONECT O 1 C CONECT H 1 N CONECT HA 1 CA CONECT H31 1 C19 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C21 CONECT H35 1 C20 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C17 CONECT H39 1 C17 CONECT H40 1 C16 CONECT H41 1 C16 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0JT 25 HETNAM 0JT (4R)-4-amino-5-methylhexanoic acid FORMUL 0JT C7 H15 N O2 RESIDUE 0JU 20 CONECT C 3 NF CA H1 CONECT NF 2 C HNF CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG H7 H8 CONECT CG 4 CB CD H9 H10 CONECT CD 3 CG OE NE CONECT OE 1 CD CONECT NE 3 CD H11 H12 CONECT H1 1 C CONECT HNF 1 NF CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CG CONECT H10 1 CG CONECT H11 1 NE CONECT H12 1 NE END HET 0JU 20 HETNAM 0JU (4S,5Z)-4-amino-5-iminopentanamide FORMUL 0JU C5 H11 N3 O RESIDUE 0JV 87 CONECT O39 2 C40 C2 CONECT C40 4 O39 H1 H2 H3 CONECT C2 3 O39 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 C16 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 C15 H10 CONECT C14 4 C13 H11 H12 H13 CONECT C15 4 C13 H14 H15 H16 CONECT C16 4 N11 C17 H17 H18 CONECT C17 4 C16 O18 C19 H19 CONECT O18 2 C17 H20 CONECT C19 4 C17 N20 C32 H21 CONECT N20 3 C19 C21 H22 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 C31 H23 CONECT C25 4 C24 C26 H24 H25 CONECT C26 4 C25 O27 C30 H26 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H27 H28 CONECT C29 4 C28 C30 N41 H29 CONECT C30 4 C26 C29 C31 H30 CONECT C31 4 C24 C30 H31 H32 CONECT N41 3 C29 C42 H33 CONECT C42 3 N41 O43 O44 CONECT O43 1 C42 CONECT O44 2 C42 C45 CONECT C45 4 O44 H34 H35 H36 CONECT C32 4 C19 C38 H37 H38 CONECT C33 3 C34 C38 H39 CONECT C34 3 C33 C35 H40 CONECT C35 3 C34 C36 H41 CONECT C36 3 C35 C37 H42 CONECT C37 3 C36 C38 H43 CONECT C38 3 C32 C33 C37 CONECT H1 1 C40 CONECT H2 1 C40 CONECT H3 1 C40 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 O18 CONECT H21 1 C19 CONECT H22 1 N20 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 N41 CONECT H34 1 C45 CONECT H35 1 C45 CONECT H36 1 C45 CONECT H37 1 C32 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C37 END HET 0JV 87 HETNAM 0JV methyl N-[(3S,3aR,5R,6aR)-5-[[(2S,3R)-4-[(4-methoxyphen HETNAM 2 0JV yl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl- HETNAM 3 0JV butan-2-yl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-2H-cyc HETNAM 4 0JV lopenta[b]furan-3-yl]carbamate FORMUL 0JV C31 H43 N3 O9 S1 RESIDUE 0JW 25 CONECT N2 1 C12 CONECT C12 2 N2 C10 CONECT C10 3 C12 C11 C9 CONECT C11 4 C10 O14 N12 H1 CONECT O14 2 C11 H2 CONECT N12 3 C11 H3 H4 CONECT C9 3 C10 C5 H6 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H7 CONECT C1 3 C6 O7 C2 CONECT O7 2 C1 H8 CONECT C4 3 C5 C3 H9 CONECT C3 3 C4 C2 H10 CONECT C2 3 C1 C3 O8 CONECT O8 2 C2 H11 CONECT H1 1 C11 CONECT H2 1 O14 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H6 1 C9 CONECT H7 1 C6 CONECT H8 1 O7 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 O8 END HET 0JW 25 HETNAM 0JW (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxypheny HETNAM 2 0JW l)prop-2-enenitrile FORMUL 0JW C10 H10 N2 O3 RESIDUE 0JX 24 CONECT O20 1 P17 CONECT P17 4 O20 O19 O18 O16 CONECT O19 2 P17 H1 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 3 C27 C13 H9 CONECT C13 3 C30 O33 H11 CONECT O33 2 C13 H12 CONECT H1 1 O19 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H9 1 C30 CONECT H11 1 C13 CONECT H12 1 O33 END HET 0JX 24 HETNAM 0JX (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate FORMUL 0JX C4 H10 O8 P2 RESIDUE 0JY 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H2 H CONECT CB 4 CA CAI H6 H7 CONECT CAI 4 CB CAB CAC CAA CONECT CAB 4 CAI H8 H9 H10 CONECT CAC 4 CAI H11 H12 H13 CONECT CAA 4 CAI H14 H15 H16 CONECT HA 1 CA CONECT H2 1 N CONECT H 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0JY 25 HETNAM 0JY 4-methyl-L-leucine FORMUL 0JY C7 H15 N O2 RESIDUE 0JZ 66 CONECT SE1 2 C05 C07 CONECT SE2 2 C12 C14 CONECT SE3 2 C19 C21 CONECT C01 3 C02 C21 N22 CONECT C02 3 C01 N03 O25 CONECT N03 3 C02 C04 HN03 CONECT C04 4 N03 C05 C28 H04 CONECT C05 3 SE1 C04 N24 CONECT C07 3 SE1 C08 H07 CONECT C08 3 C07 C09 N24 CONECT C09 3 C08 N10 O26 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C31 H11 CONECT C12 3 SE2 C11 N23 CONECT C14 3 SE2 C15 H14 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 N17 O27 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 SE3 C18 N22 CONECT C21 3 SE3 C01 H21 CONECT N22 2 C01 C19 CONECT N23 2 C12 C15 CONECT N24 2 C05 C08 CONECT O25 1 C02 CONECT O26 1 C09 CONECT O27 1 C16 CONECT C28 4 C04 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 4 C11 C32 C33 H31 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C18 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT HN03 1 N03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 0JZ 66 HETSYN 0JZ cyclic-tris-(R)-valineselenazole; QZ59-RRR HETNAM 0JZ (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena HETNAM 2 0JZ -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12, HETNAM 3 0JZ 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2, HETNAM 4 0JZ 9,16-trione FORMUL 0JZ C24 H30 N6 O3 Se3 RESIDUE 0K0 52 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 N24 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C1 C8 N9 CONECT C8 3 C7 N10 H5 CONECT N10 2 C8 C12 CONECT C11 3 C12 N9 C13 CONECT C12 3 N10 C11 N23 CONECT O14 1 C13 CONECT C16 4 C17 N15 H6 H7 CONECT C17 4 C16 C18 C19 H8 CONECT C18 4 C17 C20 H9 H10 CONECT C19 4 C17 C21 H11 H12 CONECT C21 4 C19 N22 H13 H14 CONECT N22 3 C21 C20 H15 CONECT O26 1 S25 CONECT C27 4 S25 H17 H18 H19 CONECT O28 1 S25 CONECT S25 4 O26 C27 O28 N24 CONECT N24 3 C4 S25 H20 CONECT N9 2 C7 C11 CONECT N23 3 C12 H21 H22 CONECT C13 3 C11 O14 N15 CONECT N15 3 C16 C13 H23 CONECT C20 4 C18 N22 H24 H25 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N22 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 N24 CONECT H21 1 N23 CONECT H22 1 N23 CONECT H23 1 N15 CONECT H24 1 C20 CONECT H25 1 C20 END HET 0K0 52 HETNAM 0K0 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidi HETNAM 2 0K0 n-4-ylmethyl)pyrazine-2-carboxamide FORMUL 0K0 C18 H24 N6 O3 S1 RESIDUE 0K1 61 CONECT C1 3 C2 C3 C12 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 C17 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C8 N13 N9 CONECT C8 3 C7 N10 C14 CONECT N10 2 C8 C12 CONECT C11 3 C12 N9 H5 CONECT C12 3 C1 N10 C11 CONECT N13 3 C7 H6 H7 CONECT C17 3 C4 C18 C19 CONECT C18 3 C17 N20 H8 CONECT C19 3 C17 N21 H9 CONECT C23 4 C24 C27 N16 H10 CONECT C24 4 C23 C25 C26 H11 CONECT C27 4 C23 C29 C28 H12 CONECT C30 4 C32 O33 C28 C25 CONECT C31 4 C32 C29 C26 H13 CONECT C32 4 C30 C31 H14 H15 CONECT O15 1 C14 CONECT C14 3 C8 O15 N16 CONECT N16 3 C23 C14 H16 CONECT C29 4 C27 C31 H17 H18 CONECT O33 2 C30 H19 CONECT C28 4 C27 C30 H20 H21 CONECT C25 4 C24 C30 H22 H23 CONECT C26 4 C24 C31 H24 H25 CONECT N9 2 C7 C11 CONECT N21 2 C19 N20 CONECT N20 3 C18 N21 C22 CONECT C22 4 N20 H26 H27 H28 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 N13 CONECT H7 1 N13 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C31 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 N16 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 O33 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 END HET 0K1 61 HETNAM 0K1 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2 HETNAM 2 0K1 r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxam HETNAM 3 0K1 ide FORMUL 0K1 C25 H28 N6 O2 RESIDUE 0K2 24 CONECT O20 1 P17 CONECT P17 4 O20 O18 O19 O16 CONECT O18 2 P17 H1 CONECT O19 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 1 P13 CONECT O14 2 P13 H3 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 4 C27 C13 H8 H9 CONECT C13 3 C30 O33 H10 CONECT O33 1 C13 CONECT H1 1 O18 CONECT H2 1 O19 CONECT H3 1 O14 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C30 CONECT H9 1 C30 CONECT H10 1 C13 END HET 0K2 24 HETNAM 0K2 4-oxobutyl trihydrogen diphosphate FORMUL 0K2 C4 H10 O8 P2 RESIDUE 0K3 112 CONECT O2 1 P CONECT P 4 O2 O O1 O3 CONECT O 2 P H1 CONECT O1 2 P H2 CONECT O3 2 P C CONECT C 4 O3 C1 H3 H4 CONECT C1 3 C C2 H5 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 H6 H7 H8 CONECT C4 4 C2 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 3 C5 C7 H13 CONECT C7 3 C6 C8 C9 CONECT C8 4 C7 H14 H15 H16 CONECT C9 4 C7 C10 H17 H18 CONECT C10 4 C9 C11 H19 H20 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H22 H23 H24 CONECT C14 4 C12 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 3 C15 C17 H29 CONECT C17 3 C16 C39 C18 CONECT C39 4 C17 H30 H31 H32 CONECT C18 4 C17 C19 H33 H34 CONECT C19 4 C18 C20 H35 H36 CONECT C20 3 C19 C21 H37 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H38 H39 H40 CONECT C23 4 C21 C24 H41 H42 CONECT C24 4 C23 C25 H43 H44 CONECT C25 3 C24 C26 H45 CONECT C26 3 C25 C27 C28 CONECT C27 4 C26 H46 H47 H48 CONECT C28 4 C26 C29 H49 H50 CONECT C29 4 C28 C30 H51 H52 CONECT C30 3 C29 C31 H53 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H54 H55 H56 CONECT C33 4 C31 C34 H57 H58 CONECT C34 4 C33 C35 H59 H60 CONECT C35 3 C34 C36 H61 CONECT C36 3 C35 C38 C37 CONECT C38 4 C36 H62 H63 H64 CONECT C37 4 C36 H65 H66 H67 CONECT H1 1 O CONECT H2 1 O1 CONECT H3 1 C CONECT H4 1 C CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 C20 CONECT H38 1 C22 CONECT H39 1 C22 CONECT H40 1 C22 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C24 CONECT H45 1 C25 CONECT H46 1 C27 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C29 CONECT H52 1 C29 CONECT H53 1 C30 CONECT H54 1 C32 CONECT H55 1 C32 CONECT H56 1 C32 CONECT H57 1 C33 CONECT H58 1 C33 CONECT H59 1 C34 CONECT H60 1 C34 CONECT H61 1 C35 CONECT H62 1 C38 CONECT H63 1 C38 CONECT H64 1 C38 CONECT H65 1 C37 CONECT H66 1 C37 CONECT H67 1 C37 END HET 0K3 112 HETNAM 0K3 (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octam HETNAM 2 0K3 ethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihy HETNAM 3 0K3 drogen phosphate FORMUL 0K3 C40 H67 O4 P1 RESIDUE 0K5 57 CONECT C35 3 C34 C30 H1 CONECT C33 3 C34 C32 H2 CONECT C34 3 C35 C33 H3 CONECT C32 3 C33 C31 H4 CONECT C4 3 C7 N18 H5 CONECT C7 3 C4 C5 C17 CONECT C6 3 C8 C1 C14 CONECT C9 3 C3 C2 H6 CONECT C13 4 C5 N19 H7 H8 CONECT C8 3 C6 C3 N20 CONECT C16 4 C11 H9 H10 H11 CONECT C3 3 C9 C8 H12 CONECT C31 3 C32 C30 H13 CONECT C1 3 C6 C2 H14 CONECT C5 3 C7 C13 C10 CONECT C30 3 C35 C31 O29 CONECT C2 3 C9 C1 O29 CONECT C10 3 C5 C11 O25 CONECT C11 3 C16 C10 N18 CONECT C14 3 C6 C15 H15 CONECT C15 3 C14 C12 N19 CONECT C12 3 C15 N20 O23 CONECT C17 4 C7 O27 H16 H17 CONECT N18 2 C4 C11 CONECT N20 3 C8 C12 O26 CONECT N19 3 C13 C15 H18 CONECT O22 2 P28 H19 CONECT O24 1 P28 CONECT O23 1 C12 CONECT O21 2 P28 H20 CONECT O25 2 C10 H21 CONECT O26 2 N20 H22 CONECT O29 2 C30 C2 CONECT O27 2 C17 P28 CONECT P28 4 O22 O24 O21 O27 CONECT H1 1 C35 CONECT H2 1 C33 CONECT H3 1 C34 CONECT H4 1 C32 CONECT H5 1 C4 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C3 CONECT H13 1 C31 CONECT H14 1 C1 CONECT H15 1 C14 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 N19 CONECT H19 1 O22 CONECT H20 1 O21 CONECT H21 1 O25 CONECT H22 1 O26 END HET 0K5 57 HETNAM 0K5 (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroqu HETNAM 2 0K5 inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d HETNAM 3 0K5 ihydrogen phosphate FORMUL 0K5 C23 H22 N3 O8 P1 RESIDUE 0K6 63 CONECT O2 1 C19 CONECT C19 3 O2 N7 C18 CONECT N7 3 C19 H1 H2 CONECT C18 3 C19 N6 C20 CONECT N6 3 C18 C13 C12 CONECT C13 4 N6 C17 C14 H3 CONECT C17 4 C13 C16 H4 H5 CONECT C16 4 C17 C15 H6 H7 CONECT C15 4 C16 C14 H8 H9 CONECT C14 4 C13 C15 H10 H11 CONECT C20 3 C18 C21 H12 CONECT C21 3 C20 C12 C22 CONECT C12 3 N6 C21 N5 CONECT N5 2 C12 C11 CONECT C22 3 C21 N8 H13 CONECT N8 2 C22 C11 CONECT C11 3 N5 N8 N4 CONECT N4 3 C11 C10 H14 CONECT C10 3 N4 C9 C23 CONECT C9 3 C10 N3 H15 CONECT N3 3 C9 C8 C7 CONECT C8 4 N3 H16 H17 H18 CONECT C23 3 C10 C7 H19 CONECT C7 3 N3 C23 C1 CONECT C1 3 C7 O1 N1 CONECT O1 1 C1 CONECT N1 3 C1 C6 C2 CONECT C6 4 N1 C5 H20 H21 CONECT C5 4 C6 N2 H22 H23 CONECT N2 3 C5 C4 C3 CONECT C4 4 N2 H25 H26 H27 CONECT C3 4 N2 C2 H28 H29 CONECT C2 4 N1 C3 H30 H31 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 N4 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C8 CONECT H19 1 C23 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C2 END HET 0K6 63 HETNAM 0K6 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)c HETNAM 2 0K6 arbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimid HETNAM 3 0K6 ine-6-carboxamide FORMUL 0K6 C23 H30 N8 O2 RESIDUE 0K7 24 CONECT CAF 3 CAD CAM H1 CONECT CAD 3 CAF CAL H2 CONECT CAL 3 CAD CAA CAE CONECT CAA 4 CAL H3 H4 H5 CONECT CAE 3 CAL CAG H6 CONECT CAG 3 CAE CAM H7 CONECT CAM 3 CAF CAG CAO CONECT CAO 3 CAM NAI SAJ CONECT NAI 2 CAO CAN CONECT SAJ 2 CAO CAH CONECT CAH 3 SAJ CAN H8 CONECT CAN 3 NAI CAH CAK CONECT CAK 3 CAN OAC OAB CONECT OAC 2 CAK H9 CONECT OAB 1 CAK CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 OAC END HET 0K7 24 HETSYN 0K7 MO07123 HETNAM 0K7 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid FORMUL 0K7 C11 H9 N1 O2 S1 RESIDUE 0K8 89 CONECT C10 3 C11 C13 C9 CONECT C11 3 C10 C12 H62 CONECT C12 3 C11 C15 H63 CONECT C13 3 C10 C14 C52 CONECT C14 3 C13 C15 N1 CONECT C15 3 C12 C14 N2 CONECT C17 3 C16 C24 N2 CONECT C16 3 C17 N1 C18 CONECT N7 3 C40 C44 RU1 CONECT N6 3 C38 C39 RU1 CONECT N1 2 C14 C16 CONECT N3 3 C21 C22 RU1 CONECT C18 3 C16 C19 C22 CONECT C19 3 C18 C20 H64 CONECT C20 3 C19 C21 H65 CONECT C21 3 N3 C20 H66 CONECT C22 3 N3 C18 C23 CONECT C23 3 C22 C24 N4 CONECT C24 3 C17 C23 C27 CONECT C25 3 C26 N4 H67 CONECT C26 3 C25 C27 H68 CONECT C27 3 C24 C26 H69 CONECT C28 3 C29 N5 H70 CONECT C29 3 C28 C30 H71 CONECT C30 3 C29 C32 H72 CONECT C31 3 C32 C39 N5 CONECT C32 3 C30 C31 C33 CONECT C33 3 C32 C34 H73 CONECT C34 3 C33 C35 H74 CONECT C35 3 C34 C36 C39 CONECT C36 3 C35 C37 H75 CONECT C37 3 C36 C38 H76 CONECT C38 3 N6 C37 H77 CONECT C39 3 N6 C31 C35 CONECT C40 3 N7 C41 H78 CONECT C41 3 C40 C42 H79 CONECT C42 3 C41 C43 H80 CONECT C43 3 C42 C44 C45 CONECT C44 3 N7 C43 C48 CONECT C45 3 C43 C46 H81 CONECT C46 3 C45 C47 H82 CONECT C47 3 C46 C48 C49 CONECT C48 3 C44 C47 N8 CONECT C49 3 C47 C50 H83 CONECT C50 3 C49 C51 H84 CONECT C51 3 C50 N8 H85 CONECT C52 3 C13 C53 O59 CONECT C53 3 C52 C54 C55 CONECT C54 3 C53 C58 C9 CONECT C55 3 C53 C56 H86 CONECT C56 3 C55 C57 H87 CONECT C57 3 C56 C58 H88 CONECT C58 3 C54 C57 H89 CONECT C9 3 C10 C54 O60 CONECT N2 2 C15 C17 CONECT N4 3 C23 C25 RU1 CONECT N5 3 C28 C31 RU1 CONECT N8 3 C48 C51 RU1 CONECT O59 1 C52 CONECT O60 1 C9 CONECT RU1 6 N7 N6 N3 N4 CONECT RU1 6 N5 N8 CONECT H62 1 C11 CONECT H63 1 C12 CONECT H64 1 C19 CONECT H65 1 C20 CONECT H66 1 C21 CONECT H67 1 C25 CONECT H68 1 C26 CONECT H69 1 C27 CONECT H70 1 C28 CONECT H71 1 C29 CONECT H72 1 C30 CONECT H73 1 C33 CONECT H74 1 C34 CONECT H75 1 C36 CONECT H76 1 C37 CONECT H77 1 C38 CONECT H78 1 C40 CONECT H79 1 C41 CONECT H80 1 C42 CONECT H81 1 C45 CONECT H82 1 C46 CONECT H83 1 C49 CONECT H84 1 C50 CONECT H85 1 C51 CONECT H86 1 C55 CONECT H87 1 C56 CONECT H88 1 C57 CONECT H89 1 C58 END HET 0K8 89 HETSYN 0K8 Ruthenium polypridyl complex HETNAM 0K8 Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodip HETNAM 2 0K8 yridophenazine-12,17-dione FORMUL 0K8 C50 H28 N8 O2 Ru RESIDUE 0K9 86 CONECT C24 4 C25 C18 H1 H2 CONECT C25 4 C24 C26 H3 H4 CONECT C26 4 C25 C18 H5 H6 CONECT C18 4 C24 C26 C19 O17 CONECT C19 4 C18 C14 H7 H8 CONECT O17 2 C18 C16 CONECT C16 3 O17 N23 C15 CONECT N23 2 C16 C22 CONECT C22 3 N23 C21 H9 CONECT C21 3 C22 C27 C20 CONECT C27 4 C21 C28 H10 H11 CONECT C28 4 C27 C30 C31 C29 CONECT C30 4 C28 H12 H13 H14 CONECT C31 4 C28 H15 H16 H17 CONECT C29 4 C28 H18 H19 H20 CONECT C20 3 C21 C15 H21 CONECT C15 3 C16 C20 C14 CONECT C14 4 C19 C15 N4 H22 CONECT N4 3 C14 C3 H23 CONECT C3 4 N4 C2 H25 H26 CONECT C2 4 C3 O5 C1 H27 CONECT O5 2 C2 H28 CONECT C1 4 C2 N6 C7 H29 CONECT N6 3 C1 C33 H30 CONECT C33 3 N6 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C42 O36 H31 CONECT C42 4 C35 H32 H33 H34 CONECT O36 2 C35 C37 CONECT C37 4 O36 H35 H36 H37 CONECT C7 4 C1 C8 H38 H39 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H40 CONECT C13 3 C8 C12 H41 CONECT C12 3 C13 C11 H42 CONECT C11 3 C12 C10 H43 CONECT C10 3 C9 C11 C32 CONECT C32 3 C10 N38 S41 CONECT N38 2 C32 C39 CONECT C39 3 N38 C40 H44 CONECT C40 3 C39 S41 H45 CONECT S41 2 C32 C40 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C20 CONECT H22 1 C14 CONECT H23 1 N4 CONECT H25 1 C3 CONECT H26 1 C3 CONECT H27 1 C2 CONECT H28 1 O5 CONECT H29 1 C1 CONECT H30 1 N6 CONECT H31 1 C35 CONECT H32 1 C42 CONECT H33 1 C42 CONECT H34 1 C42 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C37 CONECT H38 1 C7 CONECT H39 1 C7 CONECT H40 1 C9 CONECT H41 1 C13 CONECT H42 1 C12 CONECT H43 1 C11 CONECT H44 1 C39 CONECT H45 1 C40 END HET 0K9 86 HETNAM 0K9 (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4' HETNAM 2 0K9 -dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4' HETNAM 3 0K9 -yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]buta HETNAM 4 0K9 n-2-yl}-2-methoxypropanamide FORMUL 0K9 C33 H44 N4 O4 S1 RESIDUE 0KA 8 CONECT AG1 3 S1 S3 S4 CONECT FE1 3 S1 S2 S4 CONECT FE2 3 S2 S3 S4 CONECT FE3 3 S1 S2 S3 CONECT S1 3 AG1 FE1 FE3 CONECT S2 3 FE1 FE2 FE3 CONECT S3 3 AG1 FE2 FE3 CONECT S4 3 AG1 FE1 FE2 END HET 0KA 8 HETNAM 0KA SILVER/IRON/SULFUR CLUSTER FORMUL 0KA Ag Fe3 S4 RESIDUE 0KB 38 CONECT OAW 2 PAV H1 CONECT PAV 4 OAW OAY OAX CAQ CONECT OAY 1 PAV CONECT OAX 2 PAV H2 CONECT CAQ 3 PAV CAR CAP CONECT CAR 3 CAQ CAS H3 CONECT CAS 3 CAR CAT H4 CONECT CAT 3 CAS CAU H5 CONECT CAU 3 CAT CAP H6 CONECT CAP 3 CAQ CAU OAO CONECT OAO 2 CAP CAA CONECT CAA 4 OAO CAB H7 H8 CONECT CAB 3 CAA OAD NAC CONECT OAD 1 CAB CONECT NAC 3 CAB CAE H9 CONECT CAE 3 NAC CAF CAJ CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAF CAK CAH CONECT CAK 4 CAG FAM FAN FAL CONECT FAM 1 CAK CONECT FAN 1 CAK CONECT FAL 1 CAK CONECT CAH 3 CAG CAI H11 CONECT CAI 3 CAH CAJ H12 CONECT CAJ 3 CAE CAI H13 CONECT H1 1 OAW CONECT H2 1 OAX CONECT H3 1 CAR CONECT H4 1 CAS CONECT H5 1 CAT CONECT H6 1 CAU CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAC CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ END HET 0KB 38 HETNAM 0KB [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)ph HETNAM 2 0KB enyl]phosphonic acid FORMUL 0KB C15 H13 F3 N1 O5 P1 RESIDUE 0KC 38 CONECT CAS 4 CAR CAP H1 H2 CONECT CAR 4 CAS CAQ H3 H4 CONECT CAQ 4 CAR CAT H5 H6 CONECT CAT 4 CAQ CAP H7 H8 CONECT CAP 4 CAS CAT NAN H9 CONECT NAN 3 CAP CAM H10 CONECT CAM 3 NAN OAO CAL CONECT OAO 1 CAM CONECT CAL 4 CAM OAK H11 H12 CONECT OAK 2 CAL CAB CONECT CAB 3 OAK CAA CAC CONECT CAA 3 CAB CAF H13 CONECT CAF 3 CAA CAE H14 CONECT CAE 3 CAF CAD H15 CONECT CAD 3 CAE CAC H16 CONECT CAC 3 CAB CAD PAG CONECT PAG 4 CAC OAI OAJ OAH CONECT OAI 2 PAG H17 CONECT OAJ 1 PAG CONECT OAH 2 PAG H18 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 CAQ CONECT H6 1 CAQ CONECT H7 1 CAT CONECT H8 1 CAT CONECT H9 1 CAP CONECT H10 1 NAN CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAA CONECT H14 1 CAF CONECT H15 1 CAE CONECT H16 1 CAD CONECT H17 1 OAI CONECT H18 1 OAH END HET 0KC 38 HETNAM 0KC {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic HETNAM 2 0KC acid FORMUL 0KC C13 H18 N1 O5 P1 RESIDUE 0KD 34 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 S3 H2 CONECT S3 2 C2 C4 CONECT C4 3 S3 C5 H3 CONECT C5 3 C1 C4 C6 CONECT C6 3 C5 N7 N10 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 C9 N11 CONECT C9 3 C8 N10 C14 CONECT N10 2 C6 C9 CONECT N11 2 C8 C12 CONECT C12 3 N11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C9 C13 C15 CONECT C15 3 C14 N16 O23 CONECT N16 3 C15 C17 H8 CONECT C17 3 N16 C18 C22 CONECT C18 3 C17 C19 H9 CONECT C19 3 C18 C20 H10 CONECT C20 3 C19 N21 H11 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 H12 CONECT O23 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 N7 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C22 END HET 0KD 34 HETNAM 0KD N-(pyridin-3-yl)-2-(thiophen-3-yl)-3H-imidazo[4,5-b]pyr HETNAM 2 0KD idine-7-carboxamide FORMUL 0KD C16 H11 N5 O1 S1 RESIDUE 0KE 50 CONECT C14 3 C13 C1 H1 CONECT C13 3 C14 C12 H2 CONECT C15 3 C16 C12 H3 CONECT C21 3 C22 N20 H4 CONECT C1 3 C14 C16 C2 CONECT C22 3 C21 C17 C25 CONECT C17 3 C22 C18 C11 CONECT C16 3 C15 C1 N5 CONECT C12 3 C13 C15 O9 CONECT C18 3 C17 C19 O23 CONECT C19 3 C18 C24 N20 CONECT C2 3 C1 C3 H5 CONECT C3 3 C2 C4 N8 CONECT C4 3 C3 N5 O7 CONECT C24 4 C19 H6 H7 H8 CONECT C10 4 O9 H9 H10 H11 CONECT C11 4 C17 N8 H12 H13 CONECT C25 4 C22 O26 H14 H15 CONECT N20 2 C21 C19 CONECT N5 3 C16 C4 O6 CONECT N8 3 C3 C11 H16 CONECT O29 2 P27 H17 CONECT O30 2 P27 H18 CONECT O7 1 C4 CONECT O28 1 P27 CONECT O23 2 C18 H19 CONECT O6 2 N5 H20 CONECT O9 2 C12 C10 CONECT O26 2 C25 P27 CONECT P27 4 O29 O30 O28 O26 CONECT H1 1 C14 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 C2 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 N8 CONECT H17 1 O29 CONECT H18 1 O30 CONECT H19 1 O23 CONECT H20 1 O6 END HET 0KE 50 HETNAM 0KE (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqu HETNAM 2 0KE inolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl d HETNAM 3 0KE ihydrogen phosphate FORMUL 0KE C18 H20 N3 O8 P1 RESIDUE 0KF 53 CONECT C3 3 C4 C2 H1 CONECT C4 3 C3 C5 H2 CONECT C2 3 C3 C1 H3 CONECT C6 3 C5 C1 H4 CONECT C11 3 C10 C12 H5 CONECT C23 3 C24 N22 H6 CONECT C5 3 C4 C6 N7 CONECT C1 3 C2 C6 O17 CONECT C10 3 C11 C8 N14 CONECT C12 3 C11 C16 N13 CONECT C24 3 C23 N25 N26 CONECT C21 3 C20 N25 N22 CONECT C20 3 C21 C19 H7 CONECT C19 3 C20 C18 H8 CONECT C18 3 C19 N32 O17 CONECT C8 3 C10 N7 O9 CONECT C27 3 C29 N26 O28 CONECT C30 4 C31 C29 H9 H10 CONECT C31 4 C30 C29 H11 H12 CONECT C29 4 C27 C30 C31 H13 CONECT C16 4 C12 H14 H15 H16 CONECT C15 4 N14 H17 H18 H19 CONECT N13 2 C12 N14 CONECT N25 2 C24 C21 CONECT N32 2 C18 N22 CONECT N22 3 C23 C21 N32 CONECT N14 3 C10 C15 N13 CONECT N7 3 C5 C8 H20 CONECT N26 3 C24 C27 H21 CONECT O9 1 C8 CONECT O28 1 C27 CONECT O17 2 C1 C18 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C23 CONECT H7 1 C20 CONECT H8 1 C19 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C29 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 N7 CONECT H21 1 N26 END HET 0KF 53 HETNAM 0KF N-[3-({2-[(cyclopropylcarbonyl)amino]imidazo[1,2-b]pyri HETNAM 2 0KF dazin-6-yl}oxy)phenyl]-1,3-dimethyl-1H-pyrazole-5-carbo HETNAM 3 0KF xamide FORMUL 0KF C22 H21 N7 O3 RESIDUE 0KG 41 CONECT CAT 4 CAS CAP H1 H2 CONECT CAS 4 CAT CAR H3 H4 CONECT CAR 4 CAS CAQ H5 H6 CONECT CAQ 4 CAR CAU H7 H8 CONECT CAU 4 CAQ CAP H9 H10 CONECT CAP 4 CAT CAU NAN H11 CONECT NAN 3 CAP CAM H12 CONECT CAM 3 NAN OAO CAL CONECT OAO 1 CAM CONECT CAL 4 CAM OAK H13 H14 CONECT OAK 2 CAL CAB CONECT CAB 3 OAK CAA CAC CONECT CAA 3 CAB CAF H15 CONECT CAF 3 CAA CAE H16 CONECT CAE 3 CAF CAD H17 CONECT CAD 3 CAE CAC H18 CONECT CAC 3 CAB CAD PAG CONECT PAG 4 CAC OAI OAJ OAH CONECT OAI 2 PAG H19 CONECT OAJ 2 PAG H20 CONECT OAH 1 PAG CONECT H1 1 CAT CONECT H2 1 CAT CONECT H3 1 CAS CONECT H4 1 CAS CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H9 1 CAU CONECT H10 1 CAU CONECT H11 1 CAP CONECT H12 1 NAN CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAA CONECT H16 1 CAF CONECT H17 1 CAE CONECT H18 1 CAD CONECT H19 1 OAI CONECT H20 1 OAJ END HET 0KG 41 HETNAM 0KG {2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl}phosphonic a HETNAM 2 0KG cid FORMUL 0KG C14 H20 N1 O5 P1 RESIDUE 0KH 35 CONECT OAC 2 PAW H1 CONECT PAW 4 OAC OAD OAB CAV CONECT OAD 2 PAW H2 CONECT OAB 1 PAW CONECT CAV 3 PAW CAM CAU CONECT CAM 3 CAV CAH H3 CONECT CAH 3 CAM CAG H4 CONECT CAG 3 CAH CAL H5 CONECT CAL 3 CAG CAU H6 CONECT CAU 3 CAV CAL OAP CONECT OAP 2 CAU CAN CONECT CAN 4 OAP CAQ H7 H8 CONECT CAQ 3 CAN OAA NAO CONECT OAA 1 CAQ CONECT NAO 3 CAQ CAS H9 CONECT CAS 3 NAO CAT CAK CONECT CAT 3 CAS CL1 CAR CONECT CL1 1 CAT CONECT CAR 3 CAT CL2 CAJ CONECT CL2 1 CAR CONECT CAJ 3 CAR CAI H10 CONECT CAI 3 CAJ CAK H11 CONECT CAK 3 CAS CAI H12 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAM CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 NAO CONECT H10 1 CAJ CONECT H11 1 CAI CONECT H12 1 CAK END HET 0KH 35 HETNAM 0KH (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)ph HETNAM 2 0KH osphonic acid FORMUL 0KH C14 H12 Cl2 N1 O5 P1 RESIDUE 0KI 34 CONECT C10 4 C9 H1 H2 H3 CONECT C13 3 C12 O1 O2 CONECT C1 3 C2 C6 C9 CONECT C2 3 C1 C3 H4 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H5 CONECT C7 3 C8 C14 N1 CONECT C8 3 C5 C7 C11 CONECT C9 4 C10 C1 H6 H7 CONECT C11 4 C8 C12 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C14 3 C7 O3 O4 CONECT N1 3 C4 C7 H12 CONECT O1 2 C13 H13 CONECT O2 1 C13 CONECT O3 1 C14 CONECT O4 2 C14 H14 CONECT CL1 1 C3 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C2 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N1 CONECT H13 1 O1 CONECT H14 1 O4 END HET 0KI 34 HETNAM 0KI 7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole HETNAM 2 0KI -2-carboxylic acid FORMUL 0KI C14 H14 Cl1 N1 O4 RESIDUE 0KJ 76 CONECT O28 1 C27 CONECT C27 3 O28 N29 C26 CONECT N29 3 C27 C24 H1 CONECT C24 4 N29 C25 C22 H2 CONECT C25 4 C24 C26 H3 H4 CONECT C26 4 C27 C25 H5 H6 CONECT C22 4 C24 O23 H7 H8 CONECT O23 2 C22 C21 CONECT C21 3 O23 O22 N20 CONECT O22 1 C21 CONECT N20 3 C21 C19 H9 CONECT C19 4 N20 C32 C17 H10 CONECT C32 4 C19 C38 H11 H12 CONECT C38 3 C32 C37 C33 CONECT C37 3 C38 C36 H13 CONECT C36 3 C37 C35 H14 CONECT C35 3 C36 C34 H15 CONECT C34 3 C35 C33 H16 CONECT C33 3 C38 C34 H17 CONECT C17 4 C19 O18 C16 H18 CONECT O18 2 C17 H19 CONECT C16 4 C17 N11 H20 H21 CONECT N11 3 C16 C12 S8 CONECT C12 4 N11 C13 H22 H23 CONECT C13 4 C12 C14 C15 H24 CONECT C14 4 C13 H25 H26 H27 CONECT C15 4 C13 C18 H28 H29 CONECT C18 4 C15 H30 H31 H32 CONECT S8 4 N11 O10 O9 C5 CONECT O10 1 S8 CONECT O9 1 S8 CONECT C5 3 S8 C6 C4 CONECT C6 3 C5 C7 H33 CONECT C7 3 C6 C2 H34 CONECT C4 3 C5 C3 H35 CONECT C3 3 C4 S1 C2 CONECT S1 2 C3 C1 CONECT C1 3 S1 N1 H36 CONECT N1 2 C1 C2 CONECT C2 3 C7 C3 N1 CONECT H1 1 N29 CONECT H2 1 C24 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 N20 CONECT H10 1 C19 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H13 1 C37 CONECT H14 1 C36 CONECT H15 1 C35 CONECT H16 1 C34 CONECT H17 1 C33 CONECT H18 1 C17 CONECT H19 1 O18 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C15 CONECT H29 1 C15 CONECT H30 1 C18 CONECT H31 1 C18 CONECT H32 1 C18 CONECT H33 1 C6 CONECT H34 1 C7 CONECT H35 1 C4 CONECT H36 1 C1 END HET 0KJ 76 HETNAM 0KJ [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benz HETNAM 2 0KJ othiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydr HETNAM 3 0KJ oxy-1-phenylbutan-2-yl]carbamate FORMUL 0KJ C28 H36 N4 O6 S2 RESIDUE 0KK 35 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H16 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 H15 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 N1 END HET 0KK 35 HETNAM 0KK (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one FORMUL 0KK C16 H15 N3 O1 RESIDUE 0KL 56 CONECT O3G 2 PG H1 CONECT PG 4 O3G O2G O1G O3B CONECT O2G 2 PG H2 CONECT O1G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C6 3 N1 C5 H14 CONECT C5 3 C6 C4 C29 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 4 C30 C32 H15 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 H21 H22 CONECT H1 1 O3G CONECT H2 1 O2G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 C6 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 N34 CONECT H22 1 N34 END HET 0KL 56 HETNAM 0KL 5-(5-aminopent-1-yn-1-yl)-2'-deoxyuridine 5'-(tetrahydr HETNAM 2 0KL ogen triphosphate) FORMUL 0KL C14 H22 N3 O14 P3 RESIDUE 0KM 49 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H22 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C19 CONECT C16 3 C11 C15 H14 CONECT C17 3 C21 C22 H15 CONECT C18 3 C19 C22 H16 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H17 CONECT C21 3 C17 C20 H18 CONECT C22 3 C17 C18 O2 CONECT O2 2 C22 C23 CONECT C23 4 O2 H19 H20 H21 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 N1 END HET 0KM 49 HETNAM 0KM (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5- HETNAM 2 0KM phenylimidazolidin-4-one FORMUL 0KM C23 H21 N3 O2 RESIDUE 0KN 83 CONECT C29 4 C30 C18 H1 H2 CONECT C30 4 C29 C31 H3 H4 CONECT C31 4 C30 C18 H5 H6 CONECT C18 4 C29 C31 C19 O17 CONECT C19 4 C18 C6 H7 H8 CONECT O17 2 C18 C16 CONECT C16 3 O17 N23 C15 CONECT N23 2 C16 C22 CONECT C22 3 N23 C21 H9 CONECT C21 3 C22 C24 C20 CONECT C24 4 C21 C25 H10 H11 CONECT C25 4 C24 C27 C28 C26 CONECT C27 4 C25 H12 H13 H14 CONECT C28 4 C25 H15 H16 H17 CONECT C26 4 C25 H18 H19 H20 CONECT C20 3 C21 C15 H21 CONECT C15 3 C16 C20 C6 CONECT C6 4 C19 C15 N5 H22 CONECT N5 3 C6 C4 H23 CONECT C4 4 N5 C3 H25 H26 CONECT C3 4 C4 O14 C2 H27 CONECT O14 2 C3 H28 CONECT C2 4 C3 N1 C7 H29 CONECT N1 3 C2 C35 H30 CONECT C35 3 N1 O36 C37 CONECT O36 1 C35 CONECT C37 4 C35 C38 O39 H31 CONECT C38 4 C37 H32 H33 H34 CONECT O39 2 C37 C40 CONECT C40 4 O39 H35 H36 H37 CONECT C7 4 C2 C8 H38 H39 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H40 CONECT C10 3 C9 O32 C11 CONECT O32 2 C10 C33 CONECT C33 4 O32 O34 H41 H42 CONECT O34 2 C33 C11 CONECT C11 3 C10 O34 C12 CONECT C12 3 C11 C13 H43 CONECT C13 3 C8 C12 H44 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C30 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C31 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C20 CONECT H22 1 C6 CONECT H23 1 N5 CONECT H25 1 C4 CONECT H26 1 C4 CONECT H27 1 C3 CONECT H28 1 O14 CONECT H29 1 C2 CONECT H30 1 N1 CONECT H31 1 C37 CONECT H32 1 C38 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H35 1 C40 CONECT H36 1 C40 CONECT H37 1 C40 CONECT H38 1 C7 CONECT H39 1 C7 CONECT H40 1 C9 CONECT H41 1 C33 CONECT H42 1 C33 CONECT H43 1 C12 CONECT H44 1 C13 END HET 0KN 83 HETSYN 0KN (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy- HETSYN 2 0KN 4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2' HETSYN 3 0KN -pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methox HETSYN 4 0KN ypropanamide HETNAM 0KN (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-( HETNAM 2 0KN 2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2' HETNAM 3 0KN -pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl HETNAM 4 0KN ]-2-methoxypropanamide FORMUL 0KN C31 H43 N3 O6 RESIDUE 0KO 61 CONECT C31 4 O30 H1 H2 H3 CONECT O30 2 C31 C27 CONECT C27 3 O30 C28 N26 CONECT C28 3 C27 C29 H4 CONECT C29 3 C28 C24 H5 CONECT N26 2 C27 C25 CONECT C25 3 N26 C24 H6 CONECT C24 3 C29 C25 N7 CONECT N7 3 C24 C2 H7 CONECT C2 3 N7 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H8 CONECT C5 3 C6 C9 C4 CONECT C9 4 C5 N10 H9 H10 CONECT N10 3 C9 C15 C11 CONECT C15 4 N10 C14 H12 H13 CONECT C14 4 C15 N13 H14 H15 CONECT C11 4 N10 C12 H16 H17 CONECT C12 4 C11 N13 H18 H19 CONECT N13 3 C14 C12 S16 CONECT S16 4 N13 C32 O34 O33 CONECT C32 4 S16 H20 H21 H22 CONECT O34 1 S16 CONECT O33 1 S16 CONECT C4 3 C5 C3 H23 CONECT C3 3 C2 C4 C8 CONECT C8 3 C3 N21 N17 CONECT N21 2 C8 C20 CONECT N17 2 C8 C18 CONECT C18 3 N17 C22 N19 CONECT C22 4 C18 H24 H25 H26 CONECT N19 2 C18 C20 CONECT C20 3 N21 N19 N23 CONECT N23 3 C20 H27 H28 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C28 CONECT H5 1 C29 CONECT H6 1 C25 CONECT H7 1 N7 CONECT H8 1 C6 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C4 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 N23 CONECT H28 1 N23 END HET 0KO 61 HETNAM 0KO 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfon HETNAM 2 0KO yl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-t HETNAM 3 0KO riazin-2-amine FORMUL 0KO C21 H27 N9 O3 S1 RESIDUE 0KP 44 CONECT O1 1 C1 CONECT C1 3 O1 C2 N2 CONECT C2 4 C1 N1 C5 C11 CONECT N1 3 C2 C3 H19 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 3 C2 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C19 CONECT C16 3 C11 C15 H14 CONECT C17 3 N4 C21 H15 CONECT N4 2 C17 C18 CONECT C18 3 N4 C19 H16 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 H17 CONECT C21 3 C17 C20 H18 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 N1 END HET 0KP 44 HETNAM 0KP (2E,5R)-2-imino-3-methyl-5-phenyl-5-[3-(pyridin-3-yl)ph HETNAM 2 0KP enyl]imidazolidin-4-one FORMUL 0KP C21 H18 N4 O1 RESIDUE 0KQ 41 CONECT C1 3 C2 N2 O1 CONECT C2 4 C1 N1 C5 C6 CONECT N1 3 C2 C3 H18 CONECT C3 3 N1 N2 N3 CONECT N2 3 C1 C3 C4 CONECT N3 2 C3 H1 CONECT C4 4 N2 H3 H4 H5 CONECT O1 1 C1 CONECT C5 3 C2 C7 C11 CONECT C6 4 C2 C17 C18 H6 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C5 C10 H10 CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 N5 H11 CONECT C15 3 N5 C19 H12 CONECT C16 3 C12 C19 H13 CONECT N5 2 C13 C15 CONECT C17 4 C6 C18 H14 H15 CONECT C18 4 C6 C17 H16 H17 CONECT C19 3 C15 C16 CL1 CONECT CL1 1 C19 CONECT H1 1 N3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 N1 END HET 0KQ 41 HETNAM 0KQ (2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropy HETNAM 2 0KQ l-2-imino-3-methylimidazolidin-4-one FORMUL 0KQ C18 H17 Cl1 N4 O1 RESIDUE 0KR 46 CONECT C1 4 N1 C3 C4 C5 CONECT N1 3 C1 C2 H21 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C3 C11 CONECT C3 3 C1 N2 O1 CONECT C4 4 C1 C12 C13 H1 CONECT O1 1 C3 CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C5 C9 H5 CONECT N3 2 C2 H6 CONECT C11 4 N2 H8 H9 H10 CONECT C12 4 C4 C13 H11 H12 CONECT C13 4 C4 C12 H13 H14 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N5 H16 CONECT C19 3 C14 N5 H17 CONECT C21 2 C16 C22 CONECT N5 2 C17 C19 CONECT C22 2 C21 C23 CONECT C23 4 C22 H18 H19 H20 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N3 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 N1 END HET 0KR 46 HETNAM 0KR (2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1- HETNAM 2 0KR yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one FORMUL 0KR C21 H20 N4 O1 RESIDUE 0KS 40 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C4 C5 N1 CONECT N1 3 C6 S2 C7 CONECT S2 4 N1 O4 O5 C8 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C8 3 S2 C9 C10 CONECT C9 3 C8 C12 H5 CONECT C10 3 C8 C11 H6 CONECT C11 3 C10 C13 H7 CONECT C12 3 C9 C13 H8 CONECT C13 3 C11 C12 H9 CONECT C7 4 N1 H10 H11 H12 CONECT C18 4 C1 C19 C20 O1 CONECT C19 4 C18 F5 F4 F6 CONECT C20 4 C18 F7 F9 F8 CONECT F5 1 C19 CONECT F4 1 C19 CONECT F6 1 C19 CONECT F7 1 C20 CONECT F9 1 C20 CONECT F8 1 C20 CONECT O1 2 C18 H13 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 O1 END HET 0KS 40 HETNAM 0KS N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pheny HETNAM 2 0KS l]-N-methylbenzenesulfonamide FORMUL 0KS C16 H13 F6 N1 O3 S1 RESIDUE 0KT 55 CONECT C1 3 C2 C3 C18 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 H3 CONECT C5 3 C3 C6 H4 CONECT C6 3 C4 C5 N1 CONECT N1 3 C6 S2 C7 CONECT S2 4 N1 O4 O5 C8 CONECT O4 1 S2 CONECT O5 1 S2 CONECT C8 3 S2 C9 C10 CONECT C9 3 C8 C12 H5 CONECT C10 3 C8 C11 H6 CONECT C11 3 C10 C13 H7 CONECT C12 3 C9 C13 H8 CONECT C13 3 C11 C12 H9 CONECT C7 4 N1 H10 H11 H12 CONECT C18 4 C1 C19 C20 O1 CONECT C19 3 C18 C14 N2 CONECT C20 4 C18 F7 F9 F8 CONECT F7 1 C20 CONECT F9 1 C20 CONECT F8 1 C20 CONECT O1 2 C18 H13 CONECT C14 3 C19 C17 H14 CONECT N2 3 C19 C16 C15 CONECT C16 3 N2 C17 H15 CONECT C17 3 C14 C16 H16 CONECT C15 4 N2 C21 H17 H18 CONECT C21 4 C15 O2 H19 H20 CONECT O2 2 C21 C23 CONECT C23 4 O2 H21 H22 H23 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 O1 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 END HET 0KT 55 HETNAM 0KT N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-m HETNAM 2 0KT ethoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfona HETNAM 3 0KT mide FORMUL 0KT C22 H23 F3 N2 O4 S1 RESIDUE 0KU 51 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT CL1 1 C01 CONECT N08 3 C04 C09 H5 CONECT C09 3 N08 C10 O13 CONECT C10 3 C09 N11 O12 CONECT N11 3 C10 C14 H6 CONECT O12 1 C10 CONECT O13 1 C09 CONECT C14 4 N11 C15 C16 H7 CONECT C15 4 C14 C17 N21 H8 CONECT C16 3 C14 N22 S25 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H12 H11 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C19 N21 H16 H15 CONECT N21 3 C15 C20 H17 CONECT N22 2 C16 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C23 S25 C27 CONECT S25 2 C16 C24 CONECT C26 4 C23 H21 H19 H20 CONECT C27 4 C24 O28 H23 H22 CONECT O28 2 C27 H24 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 N11 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H15 1 C20 CONECT H17 1 N21 CONECT H21 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H23 1 C27 CONECT H22 1 C27 CONECT H24 1 O28 END HET 0KU 51 HETNAM 0KU N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl- HETNAM 2 0KU 1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediam HETNAM 3 0KU ide FORMUL 0KU C19 H23 Cl1 N4 O3 S1 RESIDUE 0KV 69 CONECT C7 4 C8 S H7 H7A CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT S 4 C7 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA1 HN1 CONECT C1 3 O1 CA1 N2 CONECT O1 1 C1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CD1 4 CG1 N2 HD1 HD1A CONECT CG1 4 CB1 CD1 HG1 HG1A CONECT C2 3 O2 CA2 N3 CONECT N2 3 C1 CD1 CA2 CONECT O2 1 C2 CONECT CA2 4 C2 N2 HA2 HA2A CONECT C3 3 O3 CA3 H3 CONECT N3 3 C2 CA3 HN3 CONECT O3 1 C3 CONECT C4 4 C5 CG3 H4A H4 CONECT C5 4 C4 C6 H5A H5 CONECT C6 4 C5 NE3 H6A H6 CONECT CA3 4 C3 N3 CB3 HA3 CONECT CB3 4 CA3 CG3 HB3 HB3A CONECT CD3 4 NE3 CG3 HD3 HD3A CONECT NE3 3 C6 CD3 CZ3 CONECT CG3 4 C4 CB3 CD3 HG3 CONECT CZ3 3 NE3 NH1 NH2 CONECT NH1 3 CZ3 HNH1 HNHA CONECT NH2 2 CZ3 HNH2 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HA1 1 CA1 CONECT HN1 1 N1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HN3 1 N3 CONECT H4A 1 C4 CONECT H5A 1 C5 CONECT H6A 1 C6 CONECT HA3 1 CA3 CONECT HB3 1 CB3 CONECT HB3A 1 CB3 CONECT HD3 1 CD3 CONECT HD3A 1 CD3 CONECT HG3 1 CG3 CONECT HNH1 1 NH1 CONECT HNHA 1 NH1 CONECT HNH2 1 NH2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0KV 69 HETSYN 0KV CVS1695 HETNAM 0KV 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}- HETNAM 2 0KV N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopro HETNAM 3 0KV pan-2-yl}acetamide FORMUL 0KV C23 H34 N6 O5 S1 RESIDUE 0KW 54 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 N08 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT CL1 1 C01 CONECT N08 3 C04 C09 H5 CONECT C09 3 N08 C10 O13 CONECT C10 3 C09 N11 O12 CONECT N11 3 C10 C14 H6 CONECT O12 1 C10 CONECT O13 1 C09 CONECT C14 4 N11 C15 C16 H7 CONECT C15 4 C14 C17 N21 H8 CONECT C16 3 C14 N22 S25 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H12 H11 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C19 N21 H16 H15 CONECT N21 3 C15 C20 H17 CONECT N22 2 C16 C23 CONECT C23 3 N22 C24 C26 CONECT C24 3 C23 S25 C27 CONECT S25 2 C16 C24 CONECT C26 4 C23 H20 H19 H21 CONECT C27 4 C24 C28 H22 H23 CONECT C28 4 C27 O29 H25 H24 CONECT O29 2 C28 H26 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 N11 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H16 1 C20 CONECT H15 1 C20 CONECT H17 1 N21 CONECT H20 1 C26 CONECT H19 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H25 1 C28 CONECT H24 1 C28 CONECT H26 1 O29 END HET 0KW 54 HETNAM 0KW N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl HETNAM 2 0KW -1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanedia HETNAM 3 0KW mide FORMUL 0KW C20 H25 Cl1 N4 O3 S1 RESIDUE 0KX 45 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 2 PG H1 CONECT O2G 1 PG CONECT O3G 2 PG H2 CONECT PB 4 O1B O2B O3B N3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A N3A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT N3A 3 PB PA H5 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H6 H7 CONECT C4' 4 C5' O4' C3' H8 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H9 CONECT O3' 2 C3' H10 CONECT C2' 4 C3' C1' H11 H12 CONECT C1' 4 O4' C2' N1 H13 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 N3 O2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 CONECT C5 3 C4 C6 H14 CONECT C6 3 N1 C5 H15 CONECT O2 1 C2 CONECT N4 3 C4 H16 H17 CONECT H1 1 O1G CONECT H2 1 O3G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 N3A CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C4' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C2' CONECT H12 1 C2' CONECT H13 1 C1' CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 N4 CONECT H17 1 N4 END HET 0KX 45 HETNAM 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)ph HETNAM 2 0KX osphoryl]amino}phosphoryl]cytidine FORMUL 0KX C9 H17 N4 O12 P3 RESIDUE 0KY 31 CONECT S 1 C9 CONECT C9 3 S N2 N1 CONECT N2 3 C9 C8 H1 CONECT N1 3 C9 C5 C6 CONECT C5 4 N1 C3 H2 H3 CONECT C3 4 C5 O1 C4 H4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H5 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C4 4 C3 H10 H11 H12 CONECT C6 3 N1 N4 C7 CONECT N4 3 C6 C10 H13 CONECT C10 3 N4 N3 H14 CONECT N3 2 C10 C7 CONECT C7 3 C6 N3 C8 CONECT C8 3 N2 C7 O2 CONECT O2 1 C8 CONECT H1 1 N2 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N4 CONECT H14 1 C10 END HET 0KY 31 HETNAM 0KY 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H- HETNAM 2 0KY purin-6-one FORMUL 0KY C10 H14 N4 O2 S1 RESIDUE 0KZ 39 CONECT C2 3 N3 N1 O2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N1 H2 CONECT C7 4 C5 H3 H4 H5 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H7 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H8 H9 CONECT C4' 4 C5' C6' C7' C3' CONECT C6' 4 C4' C7' C1' H10 CONECT C7' 4 C4' C6' H11 H12 CONECT C1' 4 C6' N1 C2' H13 CONECT N1 3 C2 C6 C1' CONECT O2 1 C2 CONECT O4 1 C4 CONECT C2' 4 C1' C3' H14 H15 CONECT C3' 4 C4' C2' O3' H16 CONECT O3' 2 C3' H17 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H7 1 OP2 CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 C6' CONECT H11 1 C7' CONECT H12 1 C7' CONECT H13 1 C1' CONECT H14 1 C2' CONECT H15 1 C2' CONECT H16 1 C3' CONECT H17 1 O3' CONECT OP3 2 P H19 CONECT H19 1 OP3 END HET 0KZ 39 HETSYN 0KZ 2'-exo-methanocarba-thymidine monophosphate; North-meth HETSYN 2 0KZ anocarba-thymidine monophosphate HETNAM 0KZ [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihy HETNAM 2 0KZ dropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dih HETNAM 3 0KZ ydrogen phosphate FORMUL 0KZ C12 H17 N2 O7 P1 RESIDUE 0L0 63 CONECT N44 3 C26 C30 O31 CONECT C33 4 C1 N10 H1 H2 CONECT C7 4 C3 H3 H4 H5 CONECT C6 3 C8 C1 C5 CONECT C13 3 C12 C14 H6 CONECT C8 4 C6 O47 H7 H8 CONECT C16 3 C15 C17 H9 CONECT C19 4 O18 H10 H11 H12 CONECT C26 3 N44 C25 C27 CONECT C1 3 C33 C6 C2 CONECT C2 3 C1 C3 O45 CONECT C3 3 C7 C2 N4 CONECT N4 2 C3 C5 CONECT C5 3 C6 N4 H13 CONECT O9 1 C30 CONECT N10 3 C33 C29 H14 CONECT C11 4 C12 C23 H15 H16 CONECT C12 3 C13 C11 C17 CONECT C14 3 C13 C15 H17 CONECT C15 3 C16 C14 H18 CONECT C17 3 C16 C12 H19 CONECT O18 2 C19 C22 CONECT C22 3 O18 C23 C25 CONECT C23 3 C11 C22 C24 CONECT C24 3 C23 C27 H20 CONECT C25 3 C26 C22 H21 CONECT C27 3 C26 C24 C28 CONECT C28 3 C27 C29 H22 CONECT C29 3 N10 C28 C30 CONECT C30 3 N44 O9 C29 CONECT O31 2 N44 H23 CONECT O45 2 C2 H24 CONECT P46 4 O47 O48 O49 O50 CONECT O47 2 C8 P46 CONECT O48 1 P46 CONECT O49 2 P46 H25 CONECT O50 2 P46 H26 CONECT H1 1 C33 CONECT H2 1 C33 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C13 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C16 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C5 CONECT H14 1 N10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C28 CONECT H23 1 O31 CONECT H24 1 O45 CONECT H25 1 O49 CONECT H26 1 O50 END HET 0L0 63 HETNAM 0L0 (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroqui HETNAM 2 0L0 nolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl HETNAM 3 0L0 )methyl dihydrogen phosphate FORMUL 0L0 C25 H26 N3 O8 P1 RESIDUE 0L1 20 CONECT O1 2 C2 H1 CONECT C2 3 O1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 3 C6 O4 O3 CONECT O4 1 C7 CONECT O3 2 C7 H10 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 O3 END HET 0L1 20 HETSYN 0L1 Adipic acid HETNAM 0L1 hexanedioic acid FORMUL 0L1 C6 H10 O4 RESIDUE 0L3 90 CONECT O1G 1 PG CONECT PG 4 O1G O3G O2G O3B CONECT O3G 2 PG H1 CONECT O2G 2 PG H2 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O2A O1A O5' CONECT O2A 1 PA CONECT O1A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N9 H12 CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H13 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H14 H15 CONECT C5 3 C4 C6 C7 CONECT C8 3 N9 C7 H16 CONECT C7 3 C5 C8 C31 CONECT C31 2 C7 C32 CONECT C32 2 C31 C33 CONECT C33 4 C32 C34 H17 H18 CONECT C34 4 C33 C35 H19 H20 CONECT C35 4 C34 N36 H21 H22 CONECT N36 3 C35 C37 H23 CONECT C37 3 N36 O38 C39 CONECT O38 1 C37 CONECT C39 4 C37 C40 H24 H25 CONECT C40 4 C39 C41 H26 H27 CONECT C41 4 C40 C42 H28 H29 CONECT C42 4 C41 C43 H30 H31 CONECT C43 4 C42 C44 H32 H33 CONECT C44 4 C43 C45 H34 H35 CONECT C45 4 C44 C46 H36 H37 CONECT C46 4 C45 C47 H38 H39 CONECT C47 4 C46 O48 H40 H41 CONECT O48 2 C47 H42 CONECT H1 1 O3G CONECT H2 1 O2G CONECT H3 1 O1B CONECT H4 1 O1A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 C2 CONECT H14 1 N6 CONECT H15 1 N6 CONECT H16 1 C8 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C35 CONECT H22 1 C35 CONECT H23 1 N36 CONECT H24 1 C39 CONECT H25 1 C39 CONECT H26 1 C40 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C41 CONECT H30 1 C42 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C43 CONECT H34 1 C44 CONECT H35 1 C44 CONECT H36 1 C45 CONECT H37 1 C45 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C47 CONECT H41 1 C47 CONECT H42 1 O48 END HET 0L3 90 HETNAM 0L3 7-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)p HETNAM 2 0L3 hosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl HETNAM 3 0L3 }-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl}-7H-py HETNAM 4 0L3 rrolo[2,3-d]pyrimidin-4-amine FORMUL 0L3 C26 H42 N5 O14 P3 RESIDUE 0L4 60 CONECT O2A 1 PA CONECT PA 4 O2A O1A O3A O5' CONECT O1A 2 PA H1 CONECT O3A 2 PA PB CONECT PB 4 O3A O3B O1B O2B CONECT O3B 2 PB PG CONECT PG 4 O3B O2G O3T O1G CONECT O2G 2 PG H2 CONECT O3T 2 PG H3 CONECT O1G 1 PG CONECT O1B 2 PB H4 CONECT O2B 1 PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' O4' C3' H7 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H8 CONECT C2' 4 C1' C3' H9 H10 CONECT C3' 4 C4' C2' O3' H11 CONECT O3' 2 C3' H12 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 C7 H13 CONECT C7 3 C8 C5 C42 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H14 H15 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H16 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C42 2 C7 C43 CONECT C43 2 C42 C44 CONECT C44 4 C43 C45 H17 H18 CONECT C45 4 C44 C46 H19 H20 CONECT C46 4 C45 N47 H21 H22 CONECT N47 3 C46 H23 H24 CONECT H1 1 O1A CONECT H2 1 O2G CONECT H3 1 O3T CONECT H4 1 O1B CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 C2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C8 CONECT H14 1 N6 CONECT H15 1 N6 CONECT H16 1 C2 CONECT H17 1 C44 CONECT H18 1 C44 CONECT H19 1 C45 CONECT H20 1 C45 CONECT H21 1 C46 CONECT H22 1 C46 CONECT H23 1 N47 CONECT H24 1 N47 END HET 0L4 60 HETNAM 0L4 5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-hydroxy{[ HETNAM 2 0L4 (S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-bet HETNAM 3 0L4 a-D-erythro-pentofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin- HETNAM 4 0L4 4-amine FORMUL 0L4 C16 H24 N5 O12 P3 RESIDUE 0L5 86 CONECT O36 1 C35 CONECT C35 3 O36 C37 N34 CONECT C37 4 C35 C38 H1 H2 CONECT C38 4 C37 C39 H3 H4 CONECT C39 4 C38 C40 H5 H6 CONECT C40 4 C39 C41 H7 H8 CONECT C41 4 C40 C42 H9 H10 CONECT C42 4 C41 C43 H11 H12 CONECT C43 4 C42 C44 H13 H14 CONECT C44 4 C43 C45 H15 H16 CONECT C45 4 C44 O46 H17 H18 CONECT O46 2 C45 H19 CONECT N34 3 C35 C33 H20 CONECT C33 4 N34 C32 H21 H22 CONECT C32 4 C33 C31 H23 H24 CONECT C31 4 C32 C30 H25 H26 CONECT C30 2 C31 C29 CONECT C29 2 C30 C5 CONECT C5 3 C29 C6 C4 CONECT C6 3 C5 N1 H27 CONECT N1 3 C6 C2 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H28 CONECT C4 3 C5 N3 O4 CONECT O4 1 C4 CONECT C1' 4 N1 O4' C2' H29 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H30 CONECT C3' 4 C4' O3' C2' H31 CONECT O3' 2 C3' H32 CONECT C2' 4 C1' C3' H33 H34 CONECT C5' 4 C4' O5' H35 H36 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H37 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H38 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 1 PG CONECT O3G 2 PG H39 CONECT O2G 2 PG H40 CONECT H1 1 C37 CONECT H2 1 C37 CONECT H3 1 C38 CONECT H4 1 C38 CONECT H5 1 C39 CONECT H6 1 C39 CONECT H7 1 C40 CONECT H8 1 C40 CONECT H9 1 C41 CONECT H10 1 C41 CONECT H11 1 C42 CONECT H12 1 C42 CONECT H13 1 C43 CONECT H14 1 C43 CONECT H15 1 C44 CONECT H16 1 C44 CONECT H17 1 C45 CONECT H18 1 C45 CONECT H19 1 O46 CONECT H20 1 N34 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C6 CONECT H28 1 N3 CONECT H29 1 C1' CONECT H30 1 C4' CONECT H31 1 C3' CONECT H32 1 O3' CONECT H33 1 C2' CONECT H34 1 C2' CONECT H35 1 C5' CONECT H36 1 C5' CONECT H37 1 O1A CONECT H38 1 O2B CONECT H39 1 O3G CONECT H40 1 O2G END HET 0L5 86 HETNAM 0L5 2'-deoxy-5-{5-[(10-hydroxydecanoyl)amino]pent-1-yn-1-yl HETNAM 2 0L5 }uridine 5'-(tetrahydrogen triphosphate) FORMUL 0L5 C24 H40 N3 O16 P3 RESIDUE 0L6 59 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H2 H3 CONECT C5 3 C4 C29 C6 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 4 C30 C32 H4 H5 CONECT C32 4 C31 C33 H6 H7 CONECT C33 4 C32 N34 H8 H9 CONECT N34 3 C33 H10 H11 CONECT C6 4 C5 N1 H13 H14 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 O4' C2' H15 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' C3' H16 H17 CONECT C3' 4 C2' O3' C4' H18 CONECT O3' 2 C3' H19 CONECT C4' 4 O4' C3' C5' H20 CONECT C5' 4 C4' O5' H21 H22 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H23 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H24 CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG H25 CONECT O2G 2 PG H26 CONECT O3G 1 PG CONECT H1 1 N3 CONECT H2 1 N4 CONECT H3 1 N4 CONECT H4 1 C31 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C32 CONECT H8 1 C33 CONECT H9 1 C33 CONECT H10 1 N34 CONECT H11 1 N34 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C1' CONECT H16 1 C2' CONECT H17 1 C2' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C4' CONECT H21 1 C5' CONECT H22 1 C5' CONECT H23 1 O1A CONECT H24 1 O2B CONECT H25 1 O1G CONECT H26 1 O2G END HET 0L6 59 HETNAM 0L6 5-(5-aminopent-1-yn-1-yl)-2'-deoxycytidine 5'-(tetrahyd HETNAM 2 0L6 rogen triphosphate) FORMUL 0L6 C14 H25 N4 O13 P3 RESIDUE 0L7 61 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2 H3 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 C7 CONECT C4 3 N3 C5 N9 CONECT C7 3 C5 C32 C8 CONECT C32 2 C7 C33 CONECT C33 2 C32 C34 CONECT C34 4 C33 C35 H4 H5 CONECT C35 4 C34 C36 H6 H7 CONECT C36 4 C35 N37 H8 H9 CONECT N37 3 C36 H10 H11 CONECT C8 3 C7 N9 H13 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H14 CONECT C2' 4 C1' C3' H15 H16 CONECT C3' 4 C2' O3' C4' H17 CONECT O3' 2 C3' H18 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H19 CONECT C5' 4 C4' O5' H20 H21 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 2 PA H22 CONECT O2A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H23 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O2G O1G CONECT O3G 1 PG CONECT O2G 2 PG H24 CONECT O1G 2 PG H25 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C35 CONECT H7 1 C35 CONECT H8 1 C36 CONECT H9 1 C36 CONECT H10 1 N37 CONECT H11 1 N37 CONECT H13 1 C8 CONECT H14 1 C1' CONECT H15 1 C2' CONECT H16 1 C2' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C4' CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 O1A CONECT H23 1 O2B CONECT H24 1 O2G CONECT H25 1 O1G END HET 0L7 61 HETNAM 0L7 2-amino-5-(5-aminopent-1-yn-1-yl)-7-{2-deoxy-5-O-[(S)-h HETNAM 2 0L7 ydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phospho HETNAM 3 0L7 ryl]-beta-D-erythro-pentofuranosyl}-3,7-dihydro-4H-pyrr HETNAM 4 0L7 olo[2,3-d]pyrimidin-4-one FORMUL 0L7 C16 H24 N5 O13 P3 RESIDUE 0L8 34 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 BR1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C13 CONECT C6 3 C1 C5 H2 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 O14 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 H6 CONECT C13 3 C5 C14 C17 CONECT O14 2 C10 H7 CONECT BR1 1 C3 CONECT C16 4 C1 O17 H8 H9 CONECT O17 2 C16 H10 CONECT C14 3 C13 C15 H11 CONECT C17 3 C13 O1 H12 CONECT C15 3 C14 O1 H13 CONECT O1 2 C17 C15 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 O14 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 O17 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C15 END HET 0L8 34 HETNAM 0L8 2'-bromo-6'-(furan-3-yl)-4'-(hydroxymethyl)biphenyl-4-o HETNAM 2 0L8 l FORMUL 0L8 C17 H13 Br1 O3 RESIDUE 0L9 40 CONECT CL1 1 C19 CONECT C19 3 CL1 C20 C18 CONECT C20 3 C19 C21 H1 CONECT C21 3 C20 C10 H2 CONECT C18 3 C19 C17 H3 CONECT C17 3 C18 C10 H4 CONECT C10 3 C21 C17 C9 CONECT C9 3 C10 C8 C5 CONECT C8 3 C9 C11 C7 CONECT C11 4 C8 O13 C12 H5 CONECT O13 2 C11 C14 CONECT C14 4 O13 H6 H7 H8 CONECT C12 3 C11 O1 O2 CONECT O1 2 C12 H9 CONECT O2 1 C12 CONECT C5 3 C9 C6 C4 CONECT C6 3 C5 C1 H10 CONECT C1 3 C6 BR C2 CONECT BR 1 C1 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C5 C3 N CONECT N 2 C4 C7 CONECT C7 3 C8 N C16 CONECT C16 4 C7 H13 H14 H15 CONECT H1 1 C20 CONECT H2 1 C21 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C11 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 O1 CONECT H10 1 C6 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 END HET 0L9 40 HETNAM 0L9 (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl] HETNAM 2 0L9 (methoxy)ethanoic acid FORMUL 0L9 C19 H15 Br1 Cl1 N1 O3 RESIDUE 0LA 31 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C1 3 C2 C9A H2 CONECT C9A 3 C1 N9 C4A CONECT N9 3 C9A C8A H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C9A C4 C4B CONECT C4B 3 C4A C5 C8A CONECT C5 3 C4B C6 H5 CONECT C6 3 C5 C7 H6 CONECT C8A 3 N9 C4B C8 CONECT C8 3 C8A C7 H7 CONECT C7 3 C6 C8 C10 CONECT C10 4 C7 C14 C11 H8 CONECT C14 4 C10 H9 H10 H11 CONECT C11 3 C10 O13 O12 CONECT O13 1 C11 CONECT O12 2 C11 H12 CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 O12 END HET 0LA 31 HETSYN 0LA (S)-carprofen HETNAM 0LA (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid FORMUL 0LA C15 H12 Cl1 N1 O2 RESIDUE 0LB 56 CONECT N29 1 C28 CONECT C28 2 N29 C25 CONECT C25 4 C28 C27 C26 N24 CONECT C27 4 C25 C26 H3 H4 CONECT C26 4 C25 C27 H5 H6 CONECT N24 3 C25 C22 H7 CONECT C22 3 N24 O23 C18 CONECT O23 1 C22 CONECT C18 4 C22 C16 C20 H8 CONECT C16 4 C18 C17 H9 H10 CONECT C20 4 C18 C21 C14 H11 CONECT C21 4 C20 C19 H12 H13 CONECT C19 4 C21 C17 H14 H15 CONECT C17 4 C16 C19 H16 H17 CONECT C14 3 C20 O15 N8 CONECT O15 1 C14 CONECT N8 3 C14 C10 C7 CONECT C10 4 N8 C12 H18 H19 CONECT C12 4 C10 N11 H20 H21 CONECT N11 3 C12 C9 C2 CONECT C9 4 N11 C7 H22 H23 CONECT C7 4 N8 C9 H24 H25 CONECT C2 3 N11 C4 C1 CONECT C4 3 C2 C6 H26 CONECT C6 3 C4 C5 H27 CONECT C5 3 C6 F13 C3 CONECT F13 1 C5 CONECT C3 3 C5 C1 H28 CONECT C1 3 C2 C3 H29 CONECT H3 1 C27 CONECT H4 1 C27 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 N24 CONECT H8 1 C18 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C4 CONECT H27 1 C6 CONECT H28 1 C3 CONECT H29 1 C1 END HET 0LB 56 HETNAM 0LB (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)pi HETNAM 2 0LB perazin-1-yl]carbonyl}cyclohexanecarboxamide FORMUL 0LB C22 H27 F N4 O2 RESIDUE 0LC 55 CONECT O24 1 C23 CONECT C23 3 O24 N25 C18 CONECT N25 3 C23 C26 H1 CONECT C26 4 N25 C29 C28 C27 CONECT C29 2 C26 N30 CONECT N30 1 C29 CONECT C28 4 C26 C27 H4 H5 CONECT C27 4 C26 C28 H6 H7 CONECT C18 4 C23 C19 C17 H8 CONECT C19 4 C18 C20 H9 H10 CONECT C20 4 C19 C22 H11 H12 CONECT C22 4 C20 C21 H13 H14 CONECT C21 4 C22 C17 H15 H16 CONECT C17 4 C18 C21 C15 H17 CONECT C15 3 C17 O16 N10 CONECT O16 1 C15 CONECT N10 3 C15 C12 C11 CONECT C12 4 N10 C13 H18 H19 CONECT C13 4 C12 C1 H20 H21 CONECT C1 3 C13 C2 N3 CONECT C11 4 N10 C2 H22 H23 CONECT C2 3 C1 C11 C5 CONECT C5 3 C2 C7 C4 CONECT C7 3 C5 C6 H24 CONECT C6 3 C7 F14 C8 CONECT F14 1 C6 CONECT C8 3 C6 C9 H25 CONECT C9 3 C8 C4 H26 CONECT C4 3 C5 C9 N3 CONECT N3 3 C1 C4 H27 CONECT H1 1 N25 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C17 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C9 CONECT H27 1 N3 END HET 0LC 55 HETNAM 0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tet HETNAM 2 0LC rahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexane HETNAM 3 0LC carboxamide FORMUL 0LC C23 H25 F N4 O2 RESIDUE 0LD 53 CONECT C33 3 C32 C28 H1 CONECT C32 3 C33 C31 H2 CONECT C4 3 C20 C3 H3 CONECT C13 4 C19 O24 H4 H5 CONECT C20 3 C4 C16 C22 CONECT C21 3 C19 N12 H6 CONECT C18 3 C19 C17 C14 CONECT C16 3 C20 N11 H7 CONECT C19 3 C13 C21 C18 CONECT C31 3 C32 C30 H8 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C28 3 C33 C29 N11 CONECT C17 3 C18 C15 O26 CONECT C15 3 C17 C1 N12 CONECT C22 3 C20 N10 N9 CONECT C3 3 C4 C2 N8 CONECT C2 3 C3 N9 O5 CONECT C1 4 C15 H11 H12 H13 CONECT C14 4 C18 N8 H14 H15 CONECT N12 2 C21 C15 CONECT N10 2 C22 N11 CONECT N11 3 C16 C28 N10 CONECT N9 3 C22 C2 O25 CONECT N8 3 C3 C14 H16 CONECT O6 2 P23 H17 CONECT O27 1 P23 CONECT O5 1 C2 CONECT O7 2 P23 H18 CONECT O26 2 C17 H19 CONECT O25 2 N9 H20 CONECT O24 2 C13 P23 CONECT P23 4 O6 O27 O7 O24 CONECT H1 1 C33 CONECT H2 1 C32 CONECT H3 1 C4 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C21 CONECT H7 1 C16 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 N8 CONECT H17 1 O6 CONECT H18 1 O7 CONECT H19 1 O26 CONECT H20 1 O25 END HET 0LD 53 HETNAM 0LD (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H HETNAM 2 0LD -pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyri HETNAM 3 0LD din-3-yl)methyl dihydrogen phosphate FORMUL 0LD C20 H20 N5 O7 P1 RESIDUE 0LF 40 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CD 4 N CG H33 H32 CONECT CG 4 CD CB O26 H34 CONECT CB 4 CA CG H36 H35 CONECT O26 2 CG C27 CONECT C27 4 O26 C28 H44 H43 CONECT C28 4 C27 C29 H46 H45 CONECT C29 4 C28 C30 H48 H47 CONECT C30 4 C29 C31 H49 H50 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H51 CONECT C33 3 C32 C34 H52 CONECT C34 3 C33 C35 H53 CONECT C35 3 C34 C36 H54 CONECT C36 3 C31 C35 H55 CONECT HA 1 CA CONECT H33 1 CD CONECT H32 1 CD CONECT H34 1 CG CONECT H36 1 CB CONECT H35 1 CB CONECT H44 1 C27 CONECT H43 1 C27 CONECT H46 1 C28 CONECT H45 1 C28 CONECT H48 1 C29 CONECT H47 1 C29 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 C32 CONECT H52 1 C33 CONECT H53 1 C34 CONECT H54 1 C35 CONECT H55 1 C36 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N END HET 0LF 40 HETNAM 0LF (4R)-4-(4-phenylbutoxy)-L-proline FORMUL 0LF C15 H21 N O3 RESIDUE 0LG 90 CONECT O14 1 S11 CONECT S11 4 O14 O13 C12 N7 CONECT O13 1 S11 CONECT C12 4 S11 H1 H2 H3 CONECT N7 3 S11 C10 C6 CONECT C10 4 N7 H4 H5 H6 CONECT C6 3 N7 C1 C5 CONECT C1 3 C6 C2 H7 CONECT C2 3 C1 C3 C9 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C3 C8 CONECT C3 3 C2 C4 H9 CONECT C8 3 C4 O15 N16 CONECT O15 1 C8 CONECT N16 3 C8 C17 H10 CONECT C17 4 N16 C18 C22 H11 CONECT C18 4 C17 C19 O21 H12 CONECT C19 4 C18 N20 H13 H14 CONECT N20 3 C19 C37 H15 CONECT C37 4 N20 C38 H17 H18 CONECT C38 3 C37 C39 C43 CONECT C39 3 C38 C40 H19 CONECT C40 3 C39 C44 C41 CONECT C44 4 C40 C45 C46 H20 CONECT C45 4 C44 H21 H22 H23 CONECT C46 4 C44 H24 H25 H26 CONECT C41 3 C40 C42 H27 CONECT C42 3 C41 C43 H28 CONECT C43 3 C38 C42 H29 CONECT O21 2 C18 H30 CONECT C22 4 C17 O34 H31 H32 CONECT O34 2 C22 C35 CONECT C35 4 O34 C36 H33 H34 CONECT C36 3 C35 C33 H35 CONECT C33 3 C36 C26 H36 CONECT C26 4 C33 C25 H37 H38 CONECT C25 4 C26 N23 C27 H39 CONECT N23 3 C25 C9 H40 CONECT C9 3 C2 N23 O24 CONECT O24 1 C9 CONECT C27 3 C25 C28 C32 CONECT C28 3 C27 C29 H41 CONECT C29 3 C28 C30 H42 CONECT C30 3 C29 C31 H43 CONECT C31 3 C30 C32 H44 CONECT C32 3 C27 C31 H45 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C1 CONECT H8 1 C5 CONECT H9 1 C3 CONECT H10 1 N16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 N20 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 C39 CONECT H20 1 C44 CONECT H21 1 C45 CONECT H22 1 C45 CONECT H23 1 C45 CONECT H24 1 C46 CONECT H25 1 C46 CONECT H26 1 C46 CONECT H27 1 C41 CONECT H28 1 C42 CONECT H29 1 C43 CONECT H30 1 O21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C36 CONECT H36 1 C33 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C25 CONECT H40 1 N23 CONECT H41 1 C28 CONECT H42 1 C29 CONECT H43 1 C30 CONECT H44 1 C31 CONECT H45 1 C32 END HET 0LG 90 HETNAM 0LG N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)ben HETNAM 2 0LG zyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazab HETNAM 3 0LG icyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-m HETNAM 4 0LG ethylmethanesulfonamide FORMUL 0LG C35 H44 N4 O6 S1 RESIDUE 0LH 24 CONECT CAG 3 CAF NAL H1 CONECT CAF 3 CAG CAJ H2 CONECT CAJ 3 CAF CAD CAK CONECT CAD 3 CAJ CAB H3 CONECT CAB 3 CAD CAC H4 CONECT CAC 3 CAB CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAJ CAE NAL CONECT NAL 3 CAG CAK CAI CONECT CAI 4 NAL CAH H7 H8 CONECT CAH 4 CAI NAA H9 H10 CONECT NAA 3 CAH H11 H12 CONECT H1 1 CAG CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAB CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAH CONECT H11 1 NAA CONECT H12 1 NAA END HET 0LH 24 HETNAM 0LH 2-(1H-indol-1-yl)ethanamine FORMUL 0LH C10 H12 N2 RESIDUE 0LI 66 CONECT N1 2 C84 C1 CONECT N3 3 C20 C21 C24 CONECT C4 2 C5 C3 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C10 3 C5 C9 H10 CONECT C13 3 N2 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 C19 CONECT C20 4 N3 C16 H20 H20A CONECT C21 4 N3 C22 H21 H21A CONECT C22 4 C21 N4 H22 H22A CONECT C24 4 N3 C23 H24 H24A CONECT C81 3 C82 C84 H81 CONECT C82 3 C81 C83 H82 CONECT C83 3 C82 N81 H83 CONECT N81 2 C83 N82 CONECT N82 3 N81 C84 C2 CONECT C84 3 N1 C81 N82 CONECT C1 3 N1 C2 H1 CONECT C2 3 N82 C1 C3 CONECT C3 2 C4 C2 CONECT C9 3 C8 C10 C12 CONECT C11 4 C6 H11 H11A H11B CONECT C12 3 C9 O1 N2 CONECT O1 1 C12 CONECT N2 3 C13 C12 HN2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 C20 CONECT C18 3 C13 C17 H18 CONECT C19 4 C17 F1 F2 F3 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT C23 4 C24 N4 H23 H23A CONECT C25 4 N4 H25 H25A H25B CONECT N4 3 C22 C23 C25 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H81 1 C81 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 END HET 0LI 66 HETSYN 0LI Ponatinib HETNAM 0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[ HETNAM 2 0LI (4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phen HETNAM 3 0LI yl}benzam ide FORMUL 0LI C29 H27 F3 N6 O1 RESIDUE 0LJ 44 CONECT C10 3 N09 O11 C12 CONECT C15 4 N13 C16 C19 H1 CONECT C17 4 C16 C18 H2 H3 CONECT C21 3 C22 C18 H4 CONECT C22 3 C21 C23 H5 CONECT C24 3 C19 C23 H6 CONECT C01 3 C02 C06 H7 CONECT C02 3 C01 C03 CL7 CONECT C03 3 C02 C04 F08 CONECT C04 3 C03 C05 H8 CONECT C05 3 C04 C06 N09 CONECT C06 3 C01 C05 H9 CONECT CL7 1 C02 CONECT F08 1 C03 CONECT N09 3 C10 C05 H10 CONECT O11 1 C10 CONECT C12 3 C10 N13 O14 CONECT N13 3 C15 C12 H11 CONECT O14 1 C12 CONECT C16 4 C15 C17 N20 H12 CONECT C18 3 C17 C21 C19 CONECT C19 3 C15 C24 C18 CONECT N20 3 C16 C25 H13 CONECT C23 3 C22 C24 H14 CONECT C25 3 N20 N26 N27 CONECT N26 2 C25 H15 CONECT N27 3 C25 H16 H17 CONECT H1 1 C15 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C24 CONECT H7 1 C01 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 N09 CONECT H11 1 N13 CONECT H12 1 C16 CONECT H13 1 N20 CONECT H14 1 C23 CONECT H15 1 N26 CONECT H16 1 N27 CONECT H17 1 N27 END HET 0LJ 44 HETNAM 0LJ N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl] HETNAM 2 0LJ -N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0LJ C18 H17 Cl1 F1 N5 O2 RESIDUE 0LK 44 CONECT C13 3 C12 N14 O16 CONECT C15 3 C22 N14 C18 CONECT C20 3 C21 C19 CL CONECT C21 3 C20 C22 F24 CONECT C22 3 C15 C21 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT C07 4 C03 C08 N11 H6 CONECT C08 4 C07 C09 N10 H7 CONECT C09 4 C04 C08 H8 H9 CONECT N10 3 C08 C25 H10 CONECT N11 3 C07 C12 H11 CONECT C12 3 C13 N11 O17 CONECT N14 3 C13 C15 H12 CONECT O16 1 C13 CONECT O17 1 C12 CONECT C18 3 C15 C19 H13 CONECT C19 3 C20 C18 H14 CONECT CL 1 C20 CONECT F24 1 C21 CONECT C25 3 N10 N26 N27 CONECT N26 3 C25 H15 H16 CONECT N27 2 C25 H17 CONECT H1 1 C22 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H12 1 N14 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 N26 CONECT H16 1 N26 CONECT H17 1 N27 END HET 0LK 44 HETNAM 0LK N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl] HETNAM 2 0LK -N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0LK C18 H17 Cl1 F1 N5 O2 RESIDUE 0LL 39 CONECT C13 3 C12 N14 O16 CONECT C15 3 C22 N14 C18 CONECT C20 3 C21 C19 CL CONECT C21 3 C20 C22 F24 CONECT C22 3 C15 C21 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT C07 4 C03 C08 N11 H6 CONECT C08 4 C07 C09 N10 H7 CONECT C09 4 C04 C08 H8 H9 CONECT N10 3 C08 H10 H11 CONECT N11 3 C07 C12 H13 CONECT C12 3 C13 N11 O17 CONECT N14 3 C13 C15 H14 CONECT O16 1 C13 CONECT O17 1 C12 CONECT C18 3 C15 C19 H15 CONECT C19 3 C20 C18 H16 CONECT CL 1 C20 CONECT F24 1 C21 CONECT H1 1 C22 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C08 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 N10 CONECT H11 1 N10 CONECT H13 1 N11 CONECT H14 1 N14 CONECT H15 1 C18 CONECT H16 1 C19 END HET 0LL 39 HETNAM 0LL N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chl HETNAM 2 0LL oro-3-fluorophenyl)ethanediamide FORMUL 0LL C17 H15 Cl1 F1 N3 O2 RESIDUE 0LM 50 CONECT C10 3 C08 N11 O12 CONECT C13 4 N11 C14 C18 H1 CONECT C15 4 C21 C22 C14 N16 CONECT C17 4 C20 N16 C18 C19 CONECT C20 4 C17 H2 H3 H4 CONECT C21 4 C15 H5 H6 H7 CONECT C22 4 C15 H8 H9 H10 CONECT C01 3 C02 C06 H11 CONECT C02 3 C01 C03 CL CONECT C03 3 C02 C04 F25 CONECT C04 3 C03 C05 H12 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H13 CONECT N07 3 C05 C08 H14 CONECT C08 3 C10 N07 O09 CONECT O09 1 C08 CONECT N11 3 C10 C13 H15 CONECT O12 1 C10 CONECT C14 4 C13 C15 H16 H17 CONECT N16 3 C15 C17 C23 CONECT C18 4 C13 C17 H19 H20 CONECT C19 4 C17 H21 H22 H23 CONECT C23 4 N16 H24 H25 H26 CONECT CL 1 C02 CONECT F25 1 C03 CONECT H1 1 C13 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C01 CONECT H12 1 C04 CONECT H13 1 C06 CONECT H14 1 N07 CONECT H15 1 N11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 END HET 0LM 50 HETNAM 0LM N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpi HETNAM 2 0LM peridin-4-yl)ethanediamide FORMUL 0LM C18 H25 Cl1 F1 N3 O2 RESIDUE 0LN 80 CONECT O36 1 C34 CONECT C34 3 O36 N35 C19 CONECT N35 3 C34 C38 C37 CONECT C38 4 N35 H1 H2 H3 CONECT C37 4 N35 C39 H4 H5 CONECT C39 4 C37 C40 H6 H7 CONECT C40 4 C39 C41 H8 H9 CONECT C41 4 C40 N31 H10 H11 CONECT N31 3 C41 C42 S30 CONECT C42 4 N31 H12 H13 H14 CONECT S30 4 N31 O32 O33 N29 CONECT O32 1 S30 CONECT O33 1 S30 CONECT N29 3 S30 C27 H15 CONECT C27 3 N29 O28 C1 CONECT O28 1 C27 CONECT C1 3 C27 C6 C2 CONECT C19 3 C34 C20 C18 CONECT C20 4 C19 N9 H16 H17 CONECT N9 3 C20 C5 C8 CONECT C5 3 N9 C6 C4 CONECT C6 3 C1 C5 H18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C24 C16 CONECT C24 3 C17 C23 H20 CONECT C23 3 C24 O25 C22 CONECT O25 2 C23 C26 CONECT C26 4 O25 H21 H22 H23 CONECT C22 3 C23 C21 H24 CONECT C21 3 C22 C16 H25 CONECT C16 3 C17 C21 C8 CONECT C8 3 N9 C16 C7 CONECT C7 3 C8 C4 C10 CONECT C4 3 C5 C7 C3 CONECT C3 3 C4 C2 H26 CONECT C2 3 C1 C3 H27 CONECT C10 4 C7 C15 C11 H28 CONECT C15 4 C10 C14 H29 H30 CONECT C14 4 C15 C13 H31 H32 CONECT C13 4 C14 C12 H33 H34 CONECT C12 4 C13 C11 H35 H36 CONECT C11 4 C10 C12 H37 H38 CONECT H1 1 C38 CONECT H2 1 C38 CONECT H3 1 C38 CONECT H4 1 C37 CONECT H5 1 C37 CONECT H6 1 C39 CONECT H7 1 C39 CONECT H8 1 C40 CONECT H9 1 C40 CONECT H10 1 C41 CONECT H11 1 C41 CONECT H12 1 C42 CONECT H13 1 C42 CONECT H14 1 C42 CONECT H15 1 N29 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C6 CONECT H19 1 C18 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C22 CONECT H25 1 C21 CONECT H26 1 C3 CONECT H27 1 C2 CONECT H28 1 C10 CONECT H29 1 C15 CONECT H30 1 C15 CONECT H31 1 C14 CONECT H32 1 C14 CONECT H33 1 C13 CONECT H34 1 C13 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C11 CONECT H38 1 C11 END HET 0LN 80 HETNAM 0LN 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methano HETNAM 2 0LN iminothioiminobutanoiminomethano)indolo[2,1-a][2]benzaz HETNAM 3 0LN epine-14,23-dione 16,16-dioxide FORMUL 0LN C32 H38 N4 O5 S1 RESIDUE 0LO 24 CONECT CAF 3 CAD CAN H1 CONECT CAD 3 CAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAG H4 CONECT CAG 3 CAE CAN H5 CONECT CAN 3 CAF CAG CAO CONECT CAO 3 CAN CAJ CAI CONECT CAJ 3 CAO CAM H6 CONECT CAI 3 CAO NAK H7 CONECT NAK 2 CAI CAH CONECT CAH 3 NAK CAM H8 CONECT CAM 3 CAJ CAH CAL CONECT CAL 3 CAM OAB OAA CONECT OAB 2 CAL H9 CONECT OAA 1 CAL CONECT H1 1 CAF CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAG CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 OAB END HET 0LO 24 HETNAM 0LO 5-phenylpyridine-3-carboxylic acid FORMUL 0LO C12 H9 N1 O2 RESIDUE 0LP 54 CONECT C11 4 C10 H111 H112 H113 CONECT C10 3 C11 O10 N5 CONECT O10 1 C10 CONECT N5 3 C10 C5 HN5 CONECT C5 4 N5 C4 C6 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 HO7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 HO8 CONECT C9 4 C8 O9 H91 H92 CONECT O9 2 C9 HO9 CONECT O6 2 C6 C2 CONECT C2 3 O6 C1 C3 CONECT C1 3 C2 O1B O1A CONECT O1B 2 C1 HO1B CONECT O1A 1 C1 CONECT C3 3 C4 C2 CAQ CONECT CAQ 4 C3 CAI H17 H18 CONECT CAI 3 CAQ CAJ H19 CONECT CAJ 3 CAI CAX H20 CONECT CAX 3 CAJ CAN CAO CONECT CAN 3 CAX CAL H21 CONECT CAL 3 CAN CAK H22 CONECT CAK 3 CAL CAM H23 CONECT CAM 3 CAK CAO H24 CONECT CAO 3 CAX CAM H25 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT HN5 1 N5 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HO1B 1 O1B CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAI CONECT H20 1 CAJ CONECT H21 1 CAN CONECT H22 1 CAL CONECT H23 1 CAK CONECT H24 1 CAM CONECT H25 1 CAO END HET 0LP 54 HETSYN 0LP 5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-pheny HETSYN 2 0LP lprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid HETNAM 0LP 5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylpro HETNAM 2 0LP p-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid FORMUL 0LP C20 H25 N1 O8 RESIDUE 0LQ 66 CONECT C1 4 N1 C17 C19 H1 CONECT N1 3 C1 C2 C20 CONECT C2 3 N1 O1 C3 CONECT O1 1 C2 CONECT C3 3 C2 O2 N2 CONECT O2 1 C3 CONECT N2 3 C3 C4 C17 CONECT C4 4 N2 C5 C11 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C5 C9 H7 CONECT C11 3 C4 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C14 H9 CONECT C14 3 C13 C15 H10 CONECT C15 3 C14 C16 H11 CONECT C16 3 C11 C15 H12 CONECT C17 4 C1 N2 C18 H13 CONECT C18 4 C17 N3 H14 H15 CONECT N3 3 C18 C19 H16 CONECT C19 4 C1 N3 H18 H19 CONECT C20 4 N1 C21 C27 H20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 C20 C28 C32 CONECT C28 3 C27 C29 H26 CONECT C29 3 C28 C30 H27 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C27 C31 H30 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 N3 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 END HET 0LQ 66 HETNAM 0LQ (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3 HETNAM 2 0LQ ,4-b]pyrazine-2,3-dione FORMUL 0LQ C32 H29 N3 O2 RESIDUE 0LR 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C3 C8 C10 H6 CONECT C8 4 C7 C12 O13 H7 CONECT C9 4 C10 N11 H8 H9 CONECT C10 4 C7 C9 H10 H11 CONECT N11 3 C9 C12 H12 CONECT C12 4 C8 N11 H14 H15 CONECT O13 2 C8 C14 CONECT C14 4 O13 C15 H16 H17 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 C20 H19 CONECT C18 3 C15 C19 H20 CONECT C19 3 C18 C20 C24 CONECT C20 3 C17 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0LR 47 HETNAM 0LR (3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine FORMUL 0LR C22 H23 N1 O1 RESIDUE 0LS 52 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C3 H3 H4 CONECT C3 4 C2 C4 C8 H5 CONECT C4 4 C3 C5 C6 H6 CONECT C5 4 N1 C4 H7 H8 CONECT C6 4 C4 C7 H9 H10 CONECT C7 3 C6 C22 C26 CONECT C8 4 C3 N9 H11 H12 CONECT N9 3 C8 C10 C11 CONECT C10 3 N9 C12 C16 CONECT C11 3 N9 C17 C21 CONECT C12 3 C10 C13 H13 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 CL2 CONECT C15 3 C14 C16 H15 CONECT C16 3 C10 C15 H16 CONECT C17 3 C11 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C11 C20 H21 CONECT C22 3 C7 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C7 C25 H26 CONECT CL2 1 C14 CONECT H1 1 N1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 END HET 0LS 52 HETNAM 0LS N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N- HETNAM 2 0LS phenylaniline FORMUL 0LS C24 H25 Cl1 N2 RESIDUE 0LT 71 CONECT C1 3 N2 C4 O10 CONECT N2 3 C1 C3 C14 CONECT C3 4 N2 C5 H1 H2 CONECT C4 3 C1 C6 C12 CONECT C5 4 C3 C9 C16 H3 CONECT C6 3 C4 C7 H4 CONECT C7 3 C6 C11 O18 CONECT N8 3 C16 C17 H5 CONECT C9 4 C5 C13 C17 H7 CONECT O10 1 C1 CONECT C11 3 C7 C15 O20 CONECT C12 3 C4 C15 H8 CONECT C13 4 C9 C19 H9 H10 CONECT C14 4 N2 C25 C26 H11 CONECT C15 3 C11 C12 H12 CONECT C16 4 C5 N8 H13 H14 CONECT C17 4 N8 C9 H15 H16 CONECT O18 2 C7 C23 CONECT C19 3 C13 C27 C28 CONECT O20 2 C11 C29 CONECT C21 4 C23 C24 H17 H18 CONECT O22 2 C24 C30 CONECT C23 4 O18 C21 H19 H20 CONECT C24 4 C21 O22 H21 H22 CONECT C25 4 C14 H23 H24 H25 CONECT C26 4 C14 H26 H27 H28 CONECT C27 3 C19 C31 H29 CONECT C28 3 C19 C32 H30 CONECT C29 4 O20 H31 H32 H33 CONECT C30 4 O22 H34 H35 H36 CONECT C31 3 C27 C33 H37 CONECT C32 3 C28 C33 H38 CONECT C33 3 C31 C32 H39 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N8 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 END HET 0LT 71 HETNAM 0LT N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3 HETNAM 2 0LT -(3-methoxypropoxy)-N-(propan-2-yl)benzamide FORMUL 0LT C27 H38 N2 O4 RESIDUE 0LU 46 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C5 C6 H1 CONECT C3 3 C1 S7 C8 CONECT C4 3 C1 C9 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H3 H4 CONECT S7 2 C3 C10 CONECT C8 3 C3 C13 H5 CONECT C9 3 C4 C13 H6 CONECT C10 3 C5 S7 C14 CONECT C11 3 C5 C15 H7 CONECT C12 4 C6 C16 O17 H8 CONECT C13 3 C8 C9 H9 CONECT C14 3 C10 C18 H10 CONECT C15 3 C11 C18 H11 CONECT C16 4 C12 N19 H12 H13 CONECT O17 2 C12 H14 CONECT C18 3 C14 C15 H15 CONECT N19 3 C16 C20 C21 CONECT C20 4 N19 C22 H17 H18 CONECT C21 4 N19 C23 H19 H20 CONECT C22 4 C20 C23 H21 H22 CONECT C23 4 C21 C22 H23 H24 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 O17 CONECT H15 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 END HET 0LU 46 HETNAM 0LU (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan- HETNAM 2 0LU 2-ol FORMUL 0LU C20 H23 N1 O1 S1 RESIDUE 0LV 27 CONECT CAH 4 CAM CAK H1 H2 CONECT CAM 4 CAH CAA CAB OAI CONECT CAA 4 CAM H3 H4 H5 CONECT CAB 4 CAM H6 H7 H8 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAK CAJ CONECT CAK 3 CAH CAL CAF CONECT CAF 3 CAK CAD H9 CONECT CAD 3 CAF CAE H10 CONECT CAE 3 CAD CAJ H11 CONECT CAJ 3 CAL CAE CAG CONECT CAG 4 CAJ OAC H12 H13 CONECT OAC 2 CAG H14 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAF CONECT H10 1 CAD CONECT H11 1 CAE CONECT H12 1 CAG CONECT H13 1 CAG CONECT H14 1 OAC END HET 0LV 27 HETNAM 0LV (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol FORMUL 0LV C11 H14 O2 RESIDUE 0LW 46 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C5 C6 H1 CONECT C3 3 C1 S7 C8 CONECT C4 3 C1 C9 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 C12 H3 H4 CONECT S7 2 C3 C10 CONECT C8 3 C3 C13 H5 CONECT C9 3 C4 C13 H6 CONECT C10 3 C5 S7 C14 CONECT C11 3 C5 C15 H7 CONECT C12 4 C6 C16 O17 H8 CONECT C13 3 C8 C9 H9 CONECT C14 3 C10 C18 H10 CONECT C15 3 C11 C18 H11 CONECT C16 4 C12 N19 H12 H13 CONECT O17 2 C12 H14 CONECT C18 3 C14 C15 H15 CONECT N19 3 C16 C20 C21 CONECT C20 4 N19 C22 H17 H18 CONECT C21 4 N19 C23 H19 H20 CONECT C22 4 C20 C23 H21 H22 CONECT C23 4 C21 C22 H23 H24 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 O17 CONECT H15 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 END HET 0LW 46 HETNAM 0LW (2R)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan- HETNAM 2 0LW 2-ol FORMUL 0LW C20 H23 N1 O1 S1 RESIDUE 0LX 57 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H1 CONECT O04 2 N03 H2 CONECT C05 4 C02 C06 C19 H3 CONECT C06 4 C05 C07 H4 H5 CONECT C07 4 C06 C08 H6 H7 CONECT C08 4 C07 C09 H8 H9 CONECT C09 4 C08 N10 H10 H11 CONECT N10 3 C09 C11 H12 CONECT C11 4 N10 C12 H14 H15 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 H17 CONECT C15 3 C14 C16 F18 CONECT C16 3 C15 C17 H18 CONECT C17 3 C12 C16 H19 CONECT F18 1 C15 CONECT C19 4 C05 C20 H20 H21 CONECT C20 4 C19 O21 C23 H22 CONECT O21 2 C20 C22 CONECT C22 4 O21 H23 H24 H25 CONECT C23 3 C20 C24 C28 CONECT C24 3 C23 C25 H26 CONECT C25 3 C24 C26 H27 CONECT C26 3 C25 C27 F29 CONECT C27 3 C26 C28 H28 CONECT C28 3 C23 C27 H29 CONECT F29 1 C26 CONECT H1 1 N03 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 C09 CONECT H12 1 N10 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C22 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C27 CONECT H29 1 C28 END HET 0LX 57 HETNAM 0LX (2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluoropheny HETNAM 2 0LX l)-2-methoxyethyl]-N-hydroxyhexanamide FORMUL 0LX C22 H28 F2 N2 O3 RESIDUE 0LY 47 CONECT C2 3 C7 C3 BR CONECT C7 3 C2 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C5 3 C6 N8 C4 CONECT N8 3 C5 C9 H3 CONECT C9 3 N8 O23 C10 CONECT O23 1 C9 CONECT C10 3 C9 O22 N11 CONECT O22 1 C10 CONECT N11 3 C10 C12 H4 CONECT C12 4 N11 C17 C13 H5 CONECT C17 4 C12 C16 H6 H7 CONECT C16 4 C17 C21 C20 N15 CONECT C21 4 C16 H8 H9 H10 CONECT C20 4 C16 H11 H12 H13 CONECT N15 3 C16 C14 H14 CONECT C14 4 N15 C19 C18 C13 CONECT C19 4 C14 H16 H17 H18 CONECT C18 4 C14 H19 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C4 3 C5 C3 H24 CONECT C3 3 C2 C4 H25 CONECT BR 1 C2 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 N8 CONECT H4 1 N11 CONECT H5 1 C12 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N15 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C4 CONECT H25 1 C3 END HET 0LY 47 HETSYN 0LY NBD-557 HETNAM 0LY N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl HETNAM 2 0LY )ethanediamide FORMUL 0LY C17 H24 Br1 N3 O2 RESIDUE 0LZ 42 CONECT N01 3 C02 C15 H1 CONECT C02 3 N01 C03 O07 CONECT C03 3 C02 N04 O06 CONECT N04 3 C03 C05 H2 CONECT C05 3 N04 C08 C12 CONECT O06 1 C03 CONECT O07 1 C02 CONECT C08 3 C05 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 CL1 CONECT C11 3 C10 C12 F14 CONECT C12 3 C05 C11 H5 CONECT CL1 1 C10 CONECT F14 1 C11 CONECT C15 4 N01 C16 H7 H6 CONECT C16 4 C15 N17 C21 H8 CONECT N17 3 C16 C18 H9 CONECT C18 4 N17 C19 H11 H12 CONECT C19 4 C18 C20 H13 H14 CONECT C20 3 C19 C21 C22 CONECT C21 3 C16 C20 C25 CONECT C22 3 C20 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C21 C24 H18 CONECT H1 1 N01 CONECT H2 1 N04 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C12 CONECT H7 1 C15 CONECT H6 1 C15 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 END HET 0LZ 42 HETNAM 0LZ N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydro HETNAM 2 0LZ isoquinolin-1-ylmethyl]ethanediamide FORMUL 0LZ C18 H17 Cl1 F1 N3 O2 RESIDUE 0M1 43 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 F08 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C01 CONECT F08 1 C02 CONECT N09 3 C04 C10 H4 CONECT C10 3 N09 C11 O14 CONECT C11 3 C10 N12 O13 CONECT N12 3 C11 C15 H5 CONECT O13 1 C11 CONECT O14 1 C10 CONECT C15 4 N12 C16 H6 H7 CONECT C16 4 C15 C17 O20 H8 CONECT C17 4 C16 O18 C21 H9 CONECT O18 2 C17 C19 CONECT C19 4 O18 O20 C23 C24 CONECT O20 2 C16 C19 CONECT C21 4 C17 N22 H10 H11 CONECT N22 3 C21 H12 H13 CONECT C23 4 C19 H15 H16 H17 CONECT C24 4 C19 H18 H19 H20 CONECT H1 1 C03 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 N09 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N22 CONECT H13 1 N22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 END HET 0M1 43 HETNAM 0M1 N-{[(4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4 HETNAM 2 0M1 -yl]methyl}-N'-(4-chloro-3-fluorophenyl)ethanediamide FORMUL 0M1 C15 H19 Cl1 F1 N3 O4 RESIDUE 0M2 42 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 C8 CONECT C4 4 C1 N9 H1 H2 CONECT C5 3 C2 C10 C11 CONECT C6 4 C2 N9 H3 H4 CONECT C7 3 C3 N12 C13 CONECT C8 3 C3 C14 H5 CONECT N9 3 C4 C6 C15 CONECT C10 3 C5 N12 C16 CONECT C11 3 C5 C17 H7 CONECT N12 3 C7 C10 H8 CONECT C13 3 C7 C18 H9 CONECT C14 3 C8 C18 H10 CONECT C15 4 N9 C19 H11 H12 CONECT C16 3 C10 C20 H13 CONECT C17 3 C11 C20 H14 CONECT C18 3 C13 C14 H15 CONECT C19 4 C15 C21 O22 H16 CONECT C20 3 C16 C17 H17 CONECT C21 4 C19 H18 H19 H20 CONECT O22 2 C19 H21 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H7 1 C11 CONECT H8 1 N12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 O22 END HET 0M2 42 HETNAM 0M2 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1 HETNAM 2 0M2 H)-yl)propan-2-ol FORMUL 0M2 C19 H20 N2 O1 RESIDUE 0M3 65 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 C5 O9 O10 N11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT N11 3 S8 C12 H8 CONECT C12 4 N11 C13 C17 H9 CONECT C13 4 C12 N14 H10 H11 CONECT N14 3 C13 C15 H12 CONECT C15 4 N14 C16 H14 H15 CONECT C16 4 C15 C17 C18 H16 CONECT C17 4 C12 C16 H17 H18 CONECT C18 3 C16 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H19 CONECT C21 4 N20 C22 H20 H21 CONECT C22 4 C21 C23 C29 H22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C23 C27 H27 CONECT C29 3 C22 C30 C34 CONECT C30 3 C29 C31 H28 CONECT C31 3 C30 C32 H29 CONECT C32 3 C31 C33 H30 CONECT C33 3 C32 C34 H31 CONECT C34 3 C29 C33 H32 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 N11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 N20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C34 END HET 0M3 65 HETNAM 0M3 (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfo HETNAM 2 0M3 nyl]amino}piperidine-3-carboxamide FORMUL 0M3 C27 H31 N3 O3 S1 RESIDUE 0M4 42 CONECT C01 3 C02 C06 CL1 CONECT C02 3 C01 C03 F08 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 N09 CONECT C05 3 C04 C06 H2 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C01 CONECT F08 1 C02 CONECT N09 3 C04 C10 H4 CONECT C10 3 N09 C11 O14 CONECT C11 3 C10 N12 O13 CONECT N12 3 C11 C15 H5 CONECT O13 1 C11 CONECT O14 1 C10 CONECT C15 4 N12 C16 H6 H7 CONECT C16 4 C15 C17 C20 C21 CONECT C17 4 C16 N18 H9 H8 CONECT N18 3 C17 C19 H10 CONECT C19 4 N18 C20 H12 H13 CONECT C20 4 C16 C19 C22 H14 CONECT C21 4 C16 C23 H15 H16 CONECT C22 4 C20 C23 H18 H17 CONECT C23 4 C21 C22 H20 H19 CONECT H1 1 C03 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 N09 CONECT H5 1 N12 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H9 1 C17 CONECT H8 1 C17 CONECT H10 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H18 1 C22 CONECT H17 1 C22 CONECT H20 1 C23 CONECT H19 1 C23 END HET 0M4 42 HETNAM 0M4 N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocycl HETNAM 2 0M4 openta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide FORMUL 0M4 C16 H19 Cl1 F1 N3 O2 RESIDUE 0M5 42 CONECT C01 3 C02 C06 F CONECT C02 3 C01 C03 CL CONECT C03 3 C02 C04 H01 CONECT C04 3 C03 C05 H02 CONECT C05 3 C04 C06 N01 CONECT C06 3 C01 C05 H03 CONECT C10 4 C11 C09 C13 H08 CONECT C11 4 C10 C12 H09 H10 CONECT C15 4 C14 C H17 H16 CONECT CL 1 C02 CONECT F 1 C01 CONECT N01 3 C05 C07 H04 CONECT C07 3 N01 O01 C08 CONECT O01 1 C07 CONECT C08 3 C07 N02 O CONECT N02 3 C08 C09 H05 CONECT O 1 C08 CONECT C09 4 C10 N02 H06 H07 CONECT C12 4 C11 N H11 H12 CONECT N 3 C12 C13 C14 CONECT C13 4 C10 N H13 H14 CONECT C14 4 C15 N C H15 CONECT C 4 C15 C14 H H18 CONECT H01 1 C03 CONECT H02 1 C04 CONECT H03 1 C06 CONECT H08 1 C10 CONECT H09 1 C11 CONECT H10 1 C11 CONECT H17 1 C15 CONECT H16 1 C15 CONECT H04 1 N01 CONECT H05 1 N02 CONECT H06 1 C09 CONECT H07 1 C09 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H 1 C CONECT H18 1 C END HET 0M5 42 HETNAM 0M5 N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrr HETNAM 2 0M5 olidin-3-yl]methyl}ethanediamide FORMUL 0M5 C16 H19 Cl1 F1 N3 O2 RESIDUE 0M6 51 CONECT CAK 3 CAI CAV H1 CONECT CAI 3 CAK CAH H2 CONECT CAH 3 CAI CAJ H3 CONECT CAJ 3 CAH CAL H4 CONECT CAL 3 CAJ CAV H5 CONECT CAV 3 CAK CAL NAP CONECT NAP 3 CAV CAU H6 CONECT CAU 3 NAP SAG N CONECT SAG 1 CAU CONECT N 3 CAU CA H7 CONECT CA 4 N CB C H8 CONECT CB 4 CA CG H9 H10 CONECT CG 4 CB CD2 CD1 H11 CONECT CD2 4 CG H12 H13 H14 CONECT CD1 4 CG H15 H16 H17 CONECT C 3 CA O NAQ CONECT O 1 C CONECT NAQ 3 C CAZ H18 CONECT CAZ 4 NAQ CAX CAN H19 CONECT CAX 4 CAZ OAF H20 H21 CONECT OAF 2 CAX H22 CONECT CAN 4 CAZ CAM H23 H24 CONECT CAM 4 CAN OAE H25 H26 CONECT OAE 2 CAM H27 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 NAP CONECT H7 1 N CONECT H8 1 CA CONECT H9 1 CB CONECT H10 1 CB CONECT H11 1 CG CONECT H12 1 CD2 CONECT H13 1 CD2 CONECT H14 1 CD2 CONECT H15 1 CD1 CONECT H16 1 CD1 CONECT H17 1 CD1 CONECT H18 1 NAQ CONECT H19 1 CAZ CONECT H20 1 CAX CONECT H21 1 CAX CONECT H22 1 OAF CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAM CONECT H26 1 CAM CONECT H27 1 OAE END HET 0M6 51 HETSYN 0M6 SNJ-1715, bound form HETNAM 0M6 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothi HETNAM 2 0M6 oyl)-L-leucinamide FORMUL 0M6 C17 H27 N3 O3 S RESIDUE 0M7 35 CONECT O11 2 P3 H1 CONECT P3 4 O11 O13 O12 C2 CONECT O13 1 P3 CONECT O12 2 P3 H2 CONECT C2 4 P3 P1 C4 H3 CONECT P1 4 C2 O15 O14 O16 CONECT O15 2 P1 H4 CONECT O14 1 P1 CONECT O16 2 P1 H5 CONECT C4 4 C2 N5 H6 H7 CONECT N5 3 C4 C6 H8 CONECT C6 4 N5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 4 C8 C10 H16 H17 CONECT C10 4 C9 H18 H19 H20 CONECT H1 1 O11 CONECT H2 1 O12 CONECT H3 1 C2 CONECT H4 1 O15 CONECT H5 1 O16 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 N5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C10 END HET 0M7 35 HETNAM 0M7 [2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M7 C7 H19 N1 O6 P2 RESIDUE 0M8 41 CONECT O1 2 P1 H1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 1 P1 CONECT O3 2 P1 H2 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O5 O4 O6 CONECT O5 1 P2 CONECT O4 2 P2 H4 CONECT O6 2 P2 H5 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C3 H16 H17 CONECT C3 4 C4 C2 H18 H19 CONECT C2 4 C3 C1 H20 H21 CONECT C1 4 C2 H22 H23 H24 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O4 CONECT H5 1 O6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 END HET 0M8 41 HETNAM 0M8 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M8 C9 H23 N1 O6 P2 RESIDUE 0M9 29 CONECT O1 2 P1 H1 CONECT P1 4 O1 O3 O2 C9 CONECT O3 2 P1 H2 CONECT O2 1 P1 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O4 O5 O6 CONECT O4 2 P2 H4 CONECT O5 2 P2 H5 CONECT O6 1 P2 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 H14 H15 H16 CONECT H1 1 O1 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O4 CONECT H5 1 O5 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 END HET 0M9 29 HETNAM 0M9 [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0M9 C5 H15 N1 O6 P2 RESIDUE 0MA 80 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C4 C2 H3 CONECT C4 4 C3 C23 C24 C5 CONECT C23 4 C4 H231 H232 H233 CONECT C24 4 C4 H241 H242 H243 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C26 C14 C9 CONECT C26 4 C8 H261 H262 H263 CONECT C14 4 C8 C27 C15 C13 CONECT C27 4 C14 H271 H272 H273 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C28 C22 C18 CONECT C28 3 C17 O28 O29 CONECT O28 1 C28 CONECT O29 2 C28 HO29 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 4 C21 C29 C30 C19 CONECT C29 4 C20 H291 H292 H293 CONECT C30 4 C20 H301 H302 H303 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C17 C19 C13 H18 CONECT C13 3 C14 C18 C12 CONECT C12 3 C13 C11 H12 CONECT C11 4 C12 C9 H111 H112 CONECT C9 4 C8 C11 C10 H9 CONECT C10 4 C5 C9 C25 C1 CONECT C25 4 C10 H251 H252 H253 CONECT C1 4 C10 C2 H11 H12A CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HO29 1 O29 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H9 1 C9 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 0MA 80 HETSYN 0MA (2beta,3beta,5beta,18alpha)-2,3-dihydroxyoleana-12,21-d HETSYN 2 0MA ien-28-oic acid HETNAM 0MA maslinic acid FORMUL 0MA C30 H46 O4 RESIDUE 0MB 34 CONECT NJ 2 SAM CAO CONECT NK 2 CAO CAP CONECT NL 3 CAF CAG HL CONECT NQ 3 CAI CAP C10 CONECT CAA 3 CAC CAB HAA CONECT CAC 3 CAA CAE HAC CONECT CAB 3 CAA CAD HAB CONECT CAE 3 CAC CAN HAE CONECT CAD 3 CAB CAN HAD CONECT CAF 4 NL C9 HAF1 HAF2 CONECT CAG 4 NL CAI HAG1 HAG2 CONECT CAI 4 NQ CAG HAI1 HAI2 CONECT SAM 2 NJ CAP CONECT CAN 3 CAE CAD CAO CONECT CAO 3 NJ NK CAN CONECT C9 4 CAF C10 H91C H92C CONECT CAP 3 NK NQ SAM CONECT C10 4 NQ C9 H101 H102 CONECT HL 1 NL CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT H101 1 C10 CONECT H102 1 C10 CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT H91C 1 C9 CONECT H92C 1 C9 END HET 0MB 34 HETNAM 0MB 1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE FORMUL 0MB C13 H16 N4 S1 RESIDUE 0MC 91 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA CBQ H4 H5 CONECT CBQ 4 CAQ CAX CBT H6 CONECT CAX 4 CBQ CAS H7 H8 CONECT CAS 4 CAX CAU H9 H10 CONECT CAU 4 CAS CBB H11 H12 CONECT CBB 4 CAU CBT H13 H14 CONECT CBT 4 CBQ CBB OAI CBJ CONECT OAI 2 CBT H15 CONECT CBJ 3 CBT OAG CBI CONECT OAG 1 CBJ CONECT CBI 3 CBJ OAF N CONECT OAF 1 CBI CONECT N 3 CBI CBA CA CONECT CBA 4 N CAT H16 H17 CONECT CAT 4 CBA CAR H18 H19 CONECT CAR 4 CAT CB H20 H21 CONECT CB 4 CAR CA H22 H23 CONECT CA 4 N CB C H24 CONECT C 3 CA O OBF CONECT O 1 C CONECT OBF 2 C CBP CONECT CBP 4 OBF CAZ CBM H25 CONECT CAZ 4 CBP CAV H26 H27 CONECT CAV 4 CAZ CBK H28 H29 CONECT CBK 3 CAV CAO CAM CONECT CAO 3 CBK CBO H30 CONECT CAM 3 CBK CAN H31 CONECT CAN 3 CAM CBN H32 CONECT CBN 3 CAN OBC CBO CONECT OBC 2 CBN CAB CONECT CAB 4 OBC H33 H34 H35 CONECT CBO 3 CAO CBN OBD CONECT OBD 2 CBO CAC CONECT CAC 4 OBD H36 H37 H38 CONECT CBM 3 CBP CAP CAL CONECT CAP 3 CBM CBL H39 CONECT CAL 3 CBM CAJ H40 CONECT CAJ 3 CAL CAK H41 CONECT CAK 3 CAJ CBL H42 CONECT CBL 3 CAP CAK OBE CONECT OBE 2 CBL CAW CONECT CAW 4 OBE CBG H43 H44 CONECT CBG 3 CAW OAH OAD CONECT OAH 1 CBG CONECT OAD 2 CBG H45 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CBQ CONECT H7 1 CAX CONECT H8 1 CAX CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 OAI CONECT H16 1 CBA CONECT H17 1 CBA CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CA CONECT H25 1 CBP CONECT H26 1 CAZ CONECT H27 1 CAZ CONECT H28 1 CAV CONECT H29 1 CAV CONECT H30 1 CAO CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAB CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CAC CONECT H39 1 CAP CONECT H40 1 CAL CONECT H41 1 CAJ CONECT H42 1 CAK CONECT H43 1 CAW CONECT H44 1 CAW CONECT H45 1 OAD END HET 0MC 91 HETNAM 0MC {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)- HETNAM 2 0MC 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl] HETNAM 3 0MC carbonyl}oxy)propyl]phenoxy}acetic acid FORMUL 0MC C35 H45 N1 O10 RESIDUE 0MD 91 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA CBQ H4 H5 CONECT CBQ 4 CAQ CAX CBT H6 CONECT CAX 4 CBQ CAS H7 H8 CONECT CAS 4 CAX CAU H9 H10 CONECT CAU 4 CAS CBB H11 H12 CONECT CBB 4 CAU CBT H13 H14 CONECT CBT 4 CBQ CBB OAI CBJ CONECT OAI 2 CBT H15 CONECT CBJ 3 CBT OAG CBI CONECT OAG 1 CBJ CONECT CBI 3 CBJ OAF N CONECT OAF 1 CBI CONECT N 3 CBI CBA CA CONECT CBA 4 N CAT H16 H17 CONECT CAT 4 CBA CAR H18 H19 CONECT CAR 4 CAT CB H20 H21 CONECT CB 4 CAR CA H22 H23 CONECT CA 4 N CB C H24 CONECT C 3 CA O OBF CONECT O 1 C CONECT OBF 2 C CBP CONECT CBP 4 OBF CAZ CBM H25 CONECT CAZ 4 CBP CAV H26 H27 CONECT CAV 4 CAZ CBK H28 H29 CONECT CBK 3 CAV CAO CAM CONECT CAO 3 CBK CBO H30 CONECT CAM 3 CBK CAN H31 CONECT CAN 3 CAM CBN H32 CONECT CBN 3 CAN OBC CBO CONECT OBC 2 CBN CAB CONECT CAB 4 OBC H33 H34 H35 CONECT CBO 3 CAO CBN OBD CONECT OBD 2 CBO CAC CONECT CAC 4 OBD H36 H37 H38 CONECT CBM 3 CBP CAP CAL CONECT CAP 3 CBM CBL H39 CONECT CAL 3 CBM CAJ H40 CONECT CAJ 3 CAL CAK H41 CONECT CAK 3 CAJ CBL H42 CONECT CBL 3 CAP CAK OBE CONECT OBE 2 CBL CAW CONECT CAW 4 OBE CBG H43 H44 CONECT CBG 3 CAW OAH OAD CONECT OAH 1 CBG CONECT OAD 2 CBG H45 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 CBQ CONECT H7 1 CAX CONECT H8 1 CAX CONECT H9 1 CAS CONECT H10 1 CAS CONECT H11 1 CAU CONECT H12 1 CAU CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 OAI CONECT H16 1 CBA CONECT H17 1 CBA CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CA CONECT H25 1 CBP CONECT H26 1 CAZ CONECT H27 1 CAZ CONECT H28 1 CAV CONECT H29 1 CAV CONECT H30 1 CAO CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAB CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAC CONECT H37 1 CAC CONECT H38 1 CAC CONECT H39 1 CAP CONECT H40 1 CAL CONECT H41 1 CAJ CONECT H42 1 CAK CONECT H43 1 CAW CONECT H44 1 CAW CONECT H45 1 OAD END HET 0MD 91 HETNAM 0MD {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1R,2S)- HETNAM 2 0MD 2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl] HETNAM 3 0MD carbonyl}oxy)propyl]phenoxy}acetic acid FORMUL 0MD C35 H45 N1 O10 RESIDUE 0ME 46 CONECT C1 3 C2 C4 C8 CONECT C2 3 C1 O3 C7 CONECT O3 2 C2 C10 CONECT C4 4 C1 C9 C15 H1 CONECT C5 3 C6 C8 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C1 C5 H5 CONECT C9 3 C4 C10 C14 CONECT C10 3 O3 C9 C11 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C9 C13 H9 CONECT C15 4 C4 N16 H10 H11 CONECT N16 3 C15 C17 H12 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C24 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C20 C22 H16 H17 CONECT C22 4 C21 N23 H18 H19 CONECT N23 3 C22 C24 H20 CONECT C24 4 C19 N23 H22 H23 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 N23 CONECT H22 1 C24 CONECT H23 1 C24 END HET 0ME 46 HETNAM 0ME (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide FORMUL 0ME C20 H22 N2 O2 RESIDUE 0MF 64 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C15 H5 CONECT C6 3 C3 C18 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C3 O37 H9 CONECT C10 3 C4 C15 C17 CONECT C11 3 C17 C19 C20 CONECT C12 3 C7 C16 N29 CONECT C13 3 C7 C14 N31 CONECT C14 3 C8 C13 N32 CONECT C15 3 C5 C10 O39 CONECT C16 3 C8 C12 CL4 CONECT C17 3 C10 C11 N28 CONECT C18 3 C6 C21 O37 CONECT C19 3 C11 C26 O38 CONECT C20 3 C11 N30 O34 CONECT C21 3 C18 N31 O35 CONECT C22 4 C24 N29 H10 H11 CONECT C23 4 C25 N29 H12 H13 CONECT C24 4 C22 N30 H14 H15 CONECT C25 4 C23 N30 H16 H17 CONECT C26 4 C19 H18 H19 H20 CONECT C27 4 O39 H21 H22 H23 CONECT N28 2 C17 O38 CONECT N29 3 C12 C22 C23 CONECT N30 3 C20 C24 C25 CONECT N31 3 C13 C21 H24 CONECT N32 3 C14 O33 O36 CONECT O33 1 N32 CONECT O34 1 C20 CONECT O35 1 C21 CONECT O36 1 N32 CONECT O37 2 C9 C18 CONECT O38 2 C19 N28 CONECT O39 2 C15 C27 CONECT CL4 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 N31 END HET 0MF 64 HETNAM 0MF N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MF oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]fur HETNAM 3 0MF an-2-carboxamide FORMUL 0MF C27 H24 Cl1 N5 O7 RESIDUE 0MG 29 CONECT N 3 CB H H2 CONECT CB 4 N CA C3 HB CONECT CA 3 CB O1 C CONECT O1 1 CA CONECT C3 4 CB C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 N2 H7 H8 CONECT N2 3 C5 C6 H9 CONECT C6 3 N2 N3 N4 CONECT N3 3 C6 H10 H11 CONECT N4 3 C6 H12 H13 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HB 1 CB CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N2 CONECT H10 1 N3 CONECT H11 1 N3 CONECT H12 1 N4 CONECT H13 1 N4 CONECT HXT 1 OXT CONECT H2 1 N END HET 0MG 29 HETNAM 0MG amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methani HETNAM 2 0MG minium FORMUL 0MG C7 H15 N4 O3 RESIDUE 0MH 64 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C6 C9 H3 CONECT C4 3 C1 C10 H4 CONECT C5 3 C2 C15 H5 CONECT C6 3 C3 C18 H6 CONECT C7 3 C12 C13 H7 CONECT C8 3 C14 C16 H8 CONECT C9 3 C3 S39 H9 CONECT C10 3 C4 C15 C17 CONECT C11 3 C17 C19 C20 CONECT C12 3 C7 C16 N29 CONECT C13 3 C7 C14 N31 CONECT C14 3 C8 C13 N32 CONECT C15 3 C5 C10 O38 CONECT C16 3 C8 C12 CL4 CONECT C17 3 C10 C11 N28 CONECT C18 3 C6 C21 S39 CONECT C19 3 C11 C26 O37 CONECT C20 3 C11 N30 O34 CONECT C21 3 C18 N31 O35 CONECT C22 4 C24 N29 H10 H11 CONECT C23 4 C25 N29 H12 H13 CONECT C24 4 C22 N30 H14 H15 CONECT C25 4 C23 N30 H16 H17 CONECT C26 4 C19 H18 H19 H20 CONECT C27 4 O38 H21 H22 H23 CONECT N28 2 C17 O37 CONECT N29 3 C12 C22 C23 CONECT N30 3 C20 C24 C25 CONECT N31 3 C13 C21 H24 CONECT N32 3 C14 O33 O36 CONECT O33 1 N32 CONECT O34 1 C20 CONECT O35 1 C21 CONECT O36 1 N32 CONECT O37 2 C19 N28 CONECT O38 2 C15 C27 CONECT S39 2 C9 C18 CONECT CL4 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 N31 END HET 0MH 64 HETNAM 0MH N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MH oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]thi HETNAM 3 0MH ophene-2-carboxamide FORMUL 0MH C27 H24 Cl1 N5 O6 S1 RESIDUE 0MI 33 CONECT N1 2 C7 N2 CONECT C7 4 N1 C6 H1 H2 CONECT C8 3 N4 N O2 CONECT N2 2 N1 N3 CONECT C9 3 C1 O3 N4 CONECT O1 2 C6 C3 CONECT C1 3 C9 C2 C CONECT C5 4 C6 C4 O H3 CONECT C6 4 C7 O1 C5 H4 CONECT N3 2 N2 H5 CONECT C4 4 C5 C3 H6 H7 CONECT C3 4 O1 C4 N H8 CONECT O3 1 C9 CONECT C2 3 C1 N H9 CONECT N4 3 C8 C9 H10 CONECT N 3 C8 C3 C2 CONECT C 4 C1 H11 H12 H13 CONECT O 2 C5 H14 CONECT O2 1 C8 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 N4 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H14 1 O END HET 0MI 33 HETNAM 0MI 1-[(2~{R},4~{S},5~{R})-5-[[(azanylidene-$l^{4}-azanylid HETNAM 2 0MI ene)amino]methyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyri HETNAM 3 0MI midine-2,4-dione FORMUL 0MI C10 H14 N5 O4 RESIDUE 0MJ 64 CONECT C1 4 C3 C4 C7 H1 CONECT O2 2 C5 C6 CONECT C3 3 C1 C5 C9 CONECT C4 3 C1 C6 C8 CONECT C5 3 O2 C3 C10 CONECT C6 3 O2 C4 C11 CONECT C7 4 C1 N16 H2 H3 CONECT C8 3 C4 C13 H4 CONECT C9 3 C3 C12 H5 CONECT C10 3 C5 C14 H6 CONECT C11 3 C6 C15 H7 CONECT C12 3 C9 C14 H8 CONECT C13 3 C8 C15 H9 CONECT C14 3 C10 C12 H10 CONECT C15 3 C11 C13 H11 CONECT N16 3 C7 C17 H12 CONECT C17 3 N16 C18 O24 CONECT C18 4 C17 C19 C23 H13 CONECT C19 4 C18 C22 H14 H15 CONECT C20 4 N21 C22 H16 H17 CONECT N21 3 C20 C23 H18 CONECT C22 4 C19 C20 N25 H20 CONECT C23 4 C18 N21 H21 H22 CONECT O24 1 C17 CONECT N25 3 C22 S26 H23 CONECT S26 4 N25 O27 O28 C29 CONECT O27 1 S26 CONECT O28 1 S26 CONECT C29 3 S26 C30 C34 CONECT C30 3 C29 C33 H24 CONECT C31 3 C32 C33 C35 CONECT C32 3 C31 C34 H25 CONECT C33 3 C30 C31 H26 CONECT C34 3 C29 C32 H27 CONECT C35 4 C31 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 N21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 N25 CONECT H24 1 C30 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C35 END HET 0MJ 64 HETNAM 0MJ (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanth HETNAM 2 0MJ en-9-ylmethyl)piperidine-3-carboxamide FORMUL 0MJ C27 H29 N3 O4 S1 RESIDUE 0MK 20 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 0MK 20 HETSYN 0MK beta-L-ribose; L-ribose; ribose; L-ribopyranose HETNAM 0MK beta-L-ribopyranose FORMUL 0MK C5 H10 O5 RESIDUE 0ML 31 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 O1 C4 H14 CONECT O1 2 C2 H15 CONECT C3 4 C1 H3 H4 H5 CONECT C4 3 C2 O2 N2 CONECT O2 1 C4 CONECT N2 3 C4 C5 H6 CONECT C5 4 N2 C6 H7 H8 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C8 I1 C10 CONECT I1 1 C9 CONECT C10 3 C9 C11 H11 CONECT C11 3 C6 C10 H12 CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N2 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H2 1 N CONECT H14 1 C2 CONECT H15 1 O1 END HET 0ML 31 HETNAM 0ML (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide FORMUL 0ML C11 H15 I1 N2 O2 RESIDUE 0MM 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C4 C9 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C10 C11 H5 CONECT C6 3 C1 N21 H6 CONECT C7 3 C2 C12 C14 CONECT C8 3 C12 C13 C15 CONECT C9 3 C3 C11 N23 CONECT C10 3 C4 C5 N25 CONECT C11 3 C5 C9 CL30 CONECT C12 3 C7 C8 N22 CONECT C13 3 C8 C20 O29 CONECT C14 3 C7 N21 CL31 CONECT C15 3 C8 N24 O27 CONECT C16 4 C18 N23 H16 H16A CONECT C17 4 C19 N23 H17 H17A CONECT C18 4 C16 N24 H18 H18A CONECT C19 4 C17 N24 H19 H19A CONECT C20 4 C13 H20 H20A H20B CONECT N21 2 C6 C14 CONECT N22 2 C12 O29 CONECT N23 3 C9 C16 C17 CONECT N24 3 C15 C18 C19 CONECT N25 3 C10 O26 O28 CONECT O26 1 N25 CONECT O27 1 C15 CONECT O28 1 N25 CONECT O29 2 C13 N22 CONECT CL30 1 C11 CONECT CL31 1 C14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 0MM 48 HETNAM 0MM [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chlorop HETNAM 2 0MM yridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL 0MM C20 H17 Cl2 N5 O4 RESIDUE 0MN 46 CONECT O3 1 C8 CONECT C8 3 O3 C7 N1 CONECT C7 4 C8 O2 H1 H2 CONECT O2 2 C7 C6 CONECT C6 3 O2 C5 C22 CONECT C5 3 C6 C4 H3 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H5 CONECT C22 3 C6 C2 H6 CONECT C2 3 C3 C22 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H7 H8 H9 CONECT N1 3 C8 C9 H10 CONECT C9 3 N1 C14 C10 CONECT C14 3 C9 C13 H11 CONECT C13 3 C14 C12 H12 CONECT C12 3 C13 C11 C15 CONECT C11 3 C12 C10 H13 CONECT C10 3 C9 C11 H14 CONECT C15 3 C12 S N2 CONECT S 2 C15 C21 CONECT C21 3 S C16 C20 CONECT C16 3 C21 N2 C17 CONECT N2 2 C15 C16 CONECT C20 3 C21 C19 H15 CONECT C19 3 C20 C18 H16 CONECT C18 3 C19 C17 H17 CONECT C17 3 C16 C18 H18 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C3 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 N1 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C20 CONECT H16 1 C19 CONECT H17 1 C18 CONECT H18 1 C17 END HET 0MN 46 HETNAM 0MN N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy HETNAM 2 0MN )acetamide FORMUL 0MN C22 H18 N2 O3 S1 RESIDUE 0MO 42 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C13 C14 H41 CONECT O1 2 C4 C5 CONECT C2 4 C1 C3 H2 H2A CONECT N2 3 C12 C14 HN2 CONECT O2 2 C6 C7 CONECT C3 4 C2 C4 H3 H3A CONECT O3 1 C14 CONECT C4 4 O1 C3 H4 H4A CONECT C5 3 O1 C6 C15 CONECT C6 3 O2 C5 C8 CONECT C7 4 O2 H7 H7A H7B CONECT C8 3 C6 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C15 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 N2 C11 C13 H12 CONECT C13 4 N1 C12 H13 H22 CONECT C14 3 N1 N2 O3 CONECT C15 3 C5 C10 H15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H41 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H22 1 C13 END HET 0MO 42 HETSYN 0MO 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone HETNAM 0MO (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one FORMUL 0MO C15 H22 N2 O3 RESIDUE 0MP 73 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C13 O12 CONECT C13 4 C1 C11 H7 H8 CONECT O12 2 C1 C5 CONECT C5 3 O12 N10 C6 CONECT N10 2 C5 C9 CONECT C9 3 N10 C8 H9 CONECT C8 3 C9 C14 C7 CONECT C14 4 C8 C15 H10 H11 CONECT C15 4 C14 C17 C18 C16 CONECT C17 4 C15 H12 H13 H14 CONECT C18 4 C15 H15 H16 H17 CONECT C16 4 C15 H18 H19 H20 CONECT C7 3 C8 C6 H21 CONECT C6 3 C5 C7 C11 CONECT C11 4 C13 C6 N29 H22 CONECT N29 3 C11 C28 H23 CONECT C28 4 N29 C26 H25 H26 CONECT C26 4 C28 O30 C25 H27 CONECT O30 2 C26 H28 CONECT C25 4 C26 N27 C31 H29 CONECT N27 3 C25 C33 H30 CONECT C33 3 N27 C35 O34 CONECT C35 4 C33 H31 H32 H33 CONECT O34 1 C33 CONECT C31 4 C25 C19 H34 H35 CONECT C19 3 C31 C20 C24 CONECT C20 3 C19 C21 H36 CONECT C21 3 C20 C22 H37 CONECT C22 3 C21 F32 C23 CONECT F32 1 C22 CONECT C23 3 C22 C24 H38 CONECT C24 3 C19 C23 H39 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C9 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C7 CONECT H22 1 C11 CONECT H23 1 N29 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C26 CONECT H28 1 O30 CONECT H29 1 C25 CONECT H30 1 N27 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C35 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C20 CONECT H37 1 C21 CONECT H38 1 C23 CONECT H39 1 C24 END HET 0MP 73 HETNAM 0MP N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopenty HETNAM 2 0MP l-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyri HETNAM 3 0MP din]-4'-yl)amino)butan-2-yl)acetamide FORMUL 0MP C28 H38 F1 N3 O3 RESIDUE 0MQ 36 CONECT O6 2 P2 H1 CONECT P2 4 O6 O4 O5 C1 CONECT O4 2 P2 H2 CONECT O5 1 P2 CONECT C1 4 P2 P1 C2 H3 CONECT P1 4 C1 O3 O2 O1 CONECT O3 1 P1 CONECT O2 2 P1 H4 CONECT O1 2 P1 H5 CONECT C2 4 C1 N1 H6 H7 CONECT N1 3 C2 C3 H8 CONECT C3 4 N1 C4 C8 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 4 C5 C7 H15 H16 CONECT C7 4 C6 C8 H17 H18 CONECT C8 4 C3 C7 H19 H20 CONECT H1 1 O6 CONECT H2 1 O4 CONECT H3 1 C1 CONECT H4 1 O2 CONECT H5 1 O1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 N1 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 C8 END HET 0MQ 36 HETNAM 0MQ [2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid FORMUL 0MQ C8 H19 N1 O6 P2 RESIDUE 0MR 66 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C7 H3 CONECT C4 3 C3 C10 H4 CONECT C5 3 C1 C11 H5 CONECT C6 3 C2 C16 H6 CONECT C7 3 C3 C19 H7 CONECT C8 3 C13 C14 H8 CONECT C9 3 C15 C17 H9 CONECT C10 3 C4 N29 H10 CONECT C11 3 C5 C16 C18 CONECT C12 3 C18 C20 C21 CONECT C13 3 C8 C17 N31 CONECT C14 3 C8 C15 N33 CONECT C15 3 C9 C14 N34 CONECT C16 3 C6 C11 O40 CONECT C17 3 C9 C13 CL4 CONECT C18 3 C11 C12 N30 CONECT C19 3 C7 C22 N29 CONECT C20 3 C12 C27 O39 CONECT C21 3 C12 N32 O36 CONECT C22 3 C19 N33 O37 CONECT C23 4 C25 N31 H11 H12 CONECT C24 4 C26 N31 H13 H14 CONECT C25 4 C23 N32 H15 H16 CONECT C26 4 C24 N32 H17 H18 CONECT C27 4 C20 H19 H20 H21 CONECT C28 4 O40 H22 H23 H24 CONECT N29 2 C10 C19 CONECT N30 2 C18 O39 CONECT N31 3 C13 C23 C24 CONECT N32 3 C21 C25 C26 CONECT N33 3 C14 C22 H25 CONECT N34 3 C15 O35 O38 CONECT O35 1 N34 CONECT O36 1 C21 CONECT O37 1 C22 CONECT O38 1 N34 CONECT O39 2 C20 N30 CONECT O40 2 C16 C28 CONECT CL4 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 N33 END HET 0MR 66 HETNAM 0MR N-[4-chloranyl-5-[4-[[3-(2-methoxyphenyl)-5-methyl-1,2- HETNAM 2 0MR oxazol-4-yl]carbonyl]piperazin-1-yl]-2-nitro-phenyl]pyr HETNAM 3 0MR idine-2-carboxamide FORMUL 0MR C28 H25 Cl1 N6 O6 RESIDUE 0MS 49 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C7 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C9 C11 H5 CONECT C6 3 C11 N22 H6 CONECT C7 3 C3 C10 C12 CONECT C8 3 C12 C13 C15 CONECT C9 3 C5 C14 C20 CONECT C10 3 C4 C7 CL2 CONECT C11 3 C5 C6 BR2 CONECT C12 3 C7 C8 N23 CONECT C13 3 C8 C21 O27 CONECT C14 3 C9 N22 N24 CONECT C15 3 C8 N25 O26 CONECT C16 4 C18 N24 H7 H8 CONECT C17 4 C19 N24 H9 H10 CONECT C18 4 C16 N25 H11 H12 CONECT C19 4 C17 N25 H13 H14 CONECT C20 4 C9 H15 H16 H17 CONECT C21 4 C13 H18 H19 H20 CONECT N22 2 C6 C14 CONECT N23 2 C12 O27 CONECT N24 3 C14 C16 C17 CONECT N25 3 C15 C18 C19 CONECT O26 1 C15 CONECT O27 2 C13 N23 CONECT CL2 1 C10 CONECT BR2 1 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET 0MS 49 HETNAM 0MS [4-(5-bromanyl-3-methyl-pyridin-2-yl)piperazin-1-yl]-[3 HETNAM 2 0MS -(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone FORMUL 0MS C21 H20 Br1 Cl1 N4 O2 RESIDUE 0MT 49 CONECT CAO 3 CAI CAZ H1 CONECT CAI 3 CAO CAW H2 CONECT CAW 3 CAI CAU CAJ CONECT CAU 3 CAW OAD OAA CONECT OAD 2 CAU H3 CONECT OAA 1 CAU CONECT CAJ 3 CAW CAP H4 CONECT CAP 3 CAJ CAZ H5 CONECT CAZ 3 CAO CAP NBF CONECT NBF 3 CAZ CAV CBE CONECT CAV 3 NBF OAB CBC CONECT OAB 1 CAV CONECT CBC 3 CAV NAT CBD CONECT NAT 3 CBC NAS H6 CONECT NAS 2 NAT CBB CONECT CBB 3 NAS CAX CBD CONECT CAX 3 CBB CAK CAL CONECT CAK 3 CAX CAG H7 CONECT CAG 3 CAK CAF H8 CONECT CAF 3 CAG CAH H9 CONECT CAH 3 CAF CAL H10 CONECT CAL 3 CAX CAH H11 CONECT CBD 3 CBC CBB CBE CONECT CBE 4 NBF CBD CAY H12 CONECT CAY 3 CBE CAM CAN CONECT CAM 3 CAY CAQ H13 CONECT CAQ 3 CAM CBA H14 CONECT CBA 3 CAQ NBG CAR CONECT NBG 3 CBA OAE OAC CONECT OAE 1 NBG CONECT OAC 1 NBG CONECT CAR 3 CBA CAN H15 CONECT CAN 3 CAY CAR H16 CONECT H1 1 CAO CONECT H2 1 CAI CONECT H3 1 OAD CONECT H4 1 CAJ CONECT H5 1 CAP CONECT H6 1 NAT CONECT H7 1 CAK CONECT H8 1 CAG CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 CAL CONECT H12 1 CBE CONECT H13 1 CAM CONECT H14 1 CAQ CONECT H15 1 CAR CONECT H16 1 CAN END HET 0MT 49 HETNAM 0MT 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4- HETNAM 2 0MT dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid FORMUL 0MT C24 H16 N4 O5 RESIDUE 0MU 51 CONECT S1 2 C2 C6 CONECT C2 4 S1 C3 H1 H24 CONECT C3 4 C2 C3' C4 H25 CONECT C3' 4 C3 H3 H4 O3 CONECT C4 3 C3 C4' N5 CONECT C4' 3 C4 O4A O4B CONECT O4A 1 C4' CONECT O4B 2 C4' H6 CONECT N5 2 C4 C6 CONECT C6 4 S1 N5 C7 H9 CONECT C7 4 C6 C8 N10 H10 CONECT C8 3 C7 O9 H11 CONECT O9 1 C8 CONECT N10 3 C7 C11 H12 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 C14 H13 H14 CONECT C14 4 C13 C15 H15 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 4 C15 N17 C18 H19 CONECT N17 3 C16 H20 H21 CONECT C18 3 C16 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H23 CONECT H1 1 C2 CONECT H3 1 C3' CONECT H4 1 C3' CONECT H6 1 O4B CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 N10 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 N17 CONECT H21 1 N17 CONECT H23 1 O20 CONECT O3 2 C3' C12 CONECT C12 3 O3 O1 C1 CONECT O1 1 C12 CONECT C1 4 C12 H2 H8 H22 CONECT H2 1 C1 CONECT H8 1 C1 CONECT H22 1 C1 CONECT H24 1 C2 CONECT H25 1 C3 END HET 0MU 51 HETSYN 0MU CEPHALOSPORIN C, bound form HETNAM 0MU (2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-ox HETNAM 2 0MU idanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene- HETNAM 3 0MU ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid FORMUL 0MU C16 H23 N3 O8 S RESIDUE 0MV 38 CONECT O 1 C CONECT C 3 O NAM CA CONECT NAM 3 C CAS H1 CONECT CAS 3 NAM CAG CAT CONECT CAG 3 CAS CAC H2 CONECT CAC 3 CAG CAD H3 CONECT CAD 3 CAC CAH H4 CONECT CAH 3 CAD CAT H5 CONECT CAT 3 CAS CAH CAP CONECT CAP 3 CAT OAA N CONECT OAA 1 CAP CONECT N 3 CAP CA H6 CONECT CA 4 C N CB H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD2 CD1 CONECT CD2 3 CG CE3 CE2 CONECT CE3 3 CD2 CZ3 H10 CONECT CZ3 3 CE3 CH2 H11 CONECT CH2 3 CZ3 CZ2 H12 CONECT CZ2 3 CH2 CE2 H13 CONECT CE2 3 CD2 CZ2 NE1 CONECT NE1 3 CE2 CD1 H14 CONECT CD1 3 CG NE1 H15 CONECT H1 1 NAM CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 N CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CE3 CONECT H11 1 CZ3 CONECT H12 1 CH2 CONECT H13 1 CZ2 CONECT H14 1 NE1 CONECT H15 1 CD1 END HET 0MV 38 HETNAM 0MV (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodi HETNAM 2 0MV azepine-2,5-dione FORMUL 0MV C18 H15 N3 O2 RESIDUE 0MW 38 CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 C9 CONECT O2 2 P1 H1 CONECT O3 2 P1 H2 CONECT C9 4 P1 P2 C8 H3 CONECT P2 4 C9 O5 O4 O6 CONECT O5 2 P2 H4 CONECT O4 1 P2 CONECT O6 2 P2 H5 CONECT C8 4 C9 N1 H6 H7 CONECT N1 3 C8 C7 H8 CONECT C7 4 N1 C6 H10 H11 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C3 H16 H17 CONECT C3 4 C4 C2 H18 H19 CONECT C2 4 C3 H20 H21 H22 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C9 CONECT H4 1 O5 CONECT H5 1 O6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N1 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C2 END HET 0MW 38 HETNAM 0MW [2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid) FORMUL 0MW C8 H21 N1 O6 P2 RESIDUE 0MX 51 CONECT C1 3 C2 C4 C8 CONECT N1 3 N2 C6 HN1 CONECT O1 1 S1 CONECT S1 4 O1 O2 N4 C14 CONECT CL1 1 C18 CONECT C2 3 C1 C3 H2 CONECT N2 2 N1 C7 CONECT O2 1 S1 CONECT C3 3 C2 C6 H3 CONECT N3 3 C7 C20 HN3 CONECT O3 1 C20 CONECT C4 3 C1 C5 H4 CONECT N4 3 S1 C11 HN4 CONECT O4 2 C21 C22 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C3 C5 CONECT C7 3 N2 N3 C5 CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N4 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 S1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 CL1 C17 C19 CONECT C19 3 C14 C18 H19 CONECT C20 3 N3 O3 C21 CONECT C21 3 O4 C20 C24 CONECT C22 3 O4 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C21 C23 H24 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0MX 51 HETNAM 0MX N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-ind HETNAM 2 0MX azol-3-yl]furan-2-carboxamide FORMUL 0MX C24 H17 Cl1 N4 O4 S1 RESIDUE 0MY 42 CONECT O2 1 S1 CONECT S1 4 O2 O1 C14 N4 CONECT O1 1 S1 CONECT C14 3 S1 C17 C15 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 CL1 C19 CONECT CL1 1 C18 CONECT C19 3 C18 C16 H19 CONECT C16 3 C19 C15 H16 CONECT C15 3 C14 C16 H15 CONECT N4 3 S1 C11 HN4 CONECT C11 3 N4 C10 C12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C8 H13 CONECT C8 3 C9 C13 C1 CONECT C1 3 C8 C4 C2 CONECT C4 3 C1 C6 H4 CONECT C6 3 C4 C5 C7 CONECT C5 3 C6 N3 N2 CONECT N3 3 C5 HN3 HN3A CONECT N2 2 C5 N1 CONECT C7 3 C6 N1 C3 CONECT N1 3 N2 C7 HN1 CONECT C3 3 C7 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN4 1 N4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H4 1 C4 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H2 1 C2 END HET 0MY 42 HETNAM 0MY N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesu HETNAM 2 0MY lfonamide FORMUL 0MY C19 H15 Cl1 N4 O2 S1 RESIDUE 0MZ 45 CONECT F28 1 C27 CONECT C27 4 F28 F30 F29 C25 CONECT F30 1 C27 CONECT F29 1 C27 CONECT C25 3 C27 C26 C24 CONECT C26 3 C25 C21 H26 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C26 C22 N18 CONECT N18 3 C21 C17 H1 CONECT C17 3 N18 O19 C16 CONECT O19 1 C17 CONECT C16 4 C17 C13 H161 H162 CONECT C13 4 C16 C14 S12 H13 CONECT C14 3 C13 O20 N15 CONECT O20 2 C14 HO20 CONECT N15 2 C14 C11 CONECT C11 3 N15 S12 N10 CONECT S12 2 C13 C11 CONECT N10 2 C11 N9 CONECT N9 2 N10 C8 CONECT C8 3 N9 C6 H8 CONECT C6 3 C8 C5 C1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 HO1 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H1 1 N18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H13 1 C13 CONECT HO20 1 O20 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 END HET 0MZ 45 HETNAM 0MZ 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydr HETNAM 2 0MZ azinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(triflu HETNAM 3 0MZ oromethyl)phenyl]acetamide FORMUL 0MZ C19 H15 F3 N4 O3 S1 RESIDUE 0N0 80 CONECT C1 4 C2 N6 H1 H2 CONECT C2 4 C1 C3 N7 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 C8 H6 CONECT C5 4 C4 N6 H7 H8 CONECT N6 3 C1 C5 H9 CONECT N7 3 C2 S9 H11 CONECT C8 3 C4 O19 N20 CONECT S9 4 N7 C10 O11 O12 CONECT C10 3 S9 C13 C17 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 3 C10 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C10 C16 H15 CONECT C18 4 C15 H16 H17 H18 CONECT O19 1 C8 CONECT N20 3 C8 C21 H19 CONECT C21 4 N20 C22 H20 H21 CONECT C22 4 C21 C24 C31 C36 CONECT O23 2 C25 C30 CONECT C24 3 C22 C25 C29 CONECT C25 3 O23 C24 C26 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C24 C28 H25 CONECT C30 3 O23 C31 C35 CONECT C31 3 C22 C30 C32 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H27 CONECT C34 3 C33 C35 H28 CONECT C35 3 C30 C34 H29 CONECT C36 4 C22 C37 H30 H31 CONECT C37 4 C36 C38 H32 H33 CONECT C38 4 C37 C39 H34 H35 CONECT C39 4 C38 O40 H36 H37 CONECT O40 2 C39 C41 CONECT C41 4 O40 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 N6 CONECT H11 1 N7 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 N20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C38 CONECT H36 1 C39 CONECT H37 1 C39 CONECT H38 1 C41 CONECT H39 1 C41 CONECT H40 1 C41 END HET 0N0 80 HETNAM 0N0 (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}- HETNAM 2 0N0 5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxa HETNAM 3 0N0 mide FORMUL 0N0 C32 H39 N3 O5 S1 RESIDUE 0N1 82 CONECT C12 3 C17 C11 C13 CONECT C6 3 C1 C5 H1 CONECT C1 3 C6 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C5 3 C6 C4 C8 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 C25 CONECT C8 3 C5 N10 O9 CONECT C17 3 C12 C16 H4 CONECT C18 4 C19 C11 H5 H6 CONECT C19 3 C18 C20 H7 CONECT C37 3 C36 C32 H8 CONECT C38 4 C39 C40 C36 H9 CONECT C39 4 C38 H10 H11 H12 CONECT C40 4 C38 H13 H14 H15 CONECT C41 4 C23 O22 H16 H17 CONECT C35 3 C36 C34 H18 CONECT C36 3 C37 C38 C35 CONECT C33 3 C32 C34 H19 CONECT C25 3 C3 O26 N24 CONECT C27 4 C29 C23 O28 H20 CONECT C29 4 C27 N30 H21 H22 CONECT C31 4 C32 N30 H23 H24 CONECT C32 3 C37 C33 C31 CONECT O26 1 C25 CONECT N24 3 C25 C23 H25 CONECT C23 4 C41 C27 N24 H26 CONECT N30 3 C29 C31 H27 CONECT C34 3 C35 C33 H29 CONECT O28 2 C27 H30 CONECT O22 2 C41 C21 CONECT C21 4 O22 C20 H31 H32 CONECT C20 3 C19 C21 H33 CONECT C11 4 C12 C18 N10 H34 CONECT C16 3 C17 C15 H35 CONECT C15 3 C16 C14 H36 CONECT C14 3 C15 C13 H37 CONECT C13 3 C12 C14 H38 CONECT N10 3 C8 C11 H39 CONECT O9 1 C8 CONECT C7 4 C1 H40 H41 H42 CONECT H1 1 C6 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C37 CONECT H9 1 C38 CONECT H10 1 C39 CONECT H11 1 C39 CONECT H12 1 C39 CONECT H13 1 C40 CONECT H14 1 C40 CONECT H15 1 C40 CONECT H16 1 C41 CONECT H17 1 C41 CONECT H18 1 C35 CONECT H19 1 C33 CONECT H20 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 N24 CONECT H26 1 C23 CONECT H27 1 N30 CONECT H29 1 C34 CONECT H30 1 O28 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C20 CONECT H34 1 C11 CONECT H35 1 C16 CONECT H36 1 C15 CONECT H37 1 C14 CONECT H38 1 C13 CONECT H39 1 N10 CONECT H40 1 C7 CONECT H41 1 C7 CONECT H42 1 C7 END HET 0N1 82 HETNAM 0N1 (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl HETNAM 2 0N1 ]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyc HETNAM 3 0N1 lo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione FORMUL 0N1 C34 H41 N3 O4 RESIDUE 0N2 61 CONECT O41 1 C41 CONECT C41 3 O41 C51 N31 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H1 H2 H3 CONECT C61 3 C51 N11 H4 CONECT N31 3 C41 C21 H5 CONECT C21 3 N31 O21 N11 CONECT O21 1 C21 CONECT N11 3 C61 C21 C1X CONECT C1X 4 N11 O4X C2X H6 CONECT O4X 2 C1X C4X CONECT C2X 4 C1X C3X H7 H8 CONECT C3X 4 C2X O3X C4X H9 CONECT O3X 2 C3X H10 CONECT C4X 4 O4X C3X C5X H11 CONECT C5X 4 C4X O5X H12 H13 CONECT O5X 2 C5X P CONECT P 4 O5X O1P O2P OPP CONECT O1P 2 P H14 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 OPP O3P O4P O1 CONECT O3P 1 P2 CONECT O4P 2 P2 H15 CONECT O1 2 P2 C1 CONECT C1 4 O1 C2 O5 H16 CONECT C2 4 C1 C3 H17 H18 CONECT C3 4 C2 N3 C4 H19 CONECT N3 3 C3 H20 H21 CONECT C4 4 C3 O4 C5 H23 CONECT O4 2 C4 H24 CONECT C5 4 C4 O5 C6 H25 CONECT O5 2 C1 C5 CONECT C6 4 C5 H26 H27 H28 CONECT H1 1 C5A CONECT H2 1 C5A CONECT H3 1 C5A CONECT H4 1 C61 CONECT H5 1 N31 CONECT H6 1 C1X CONECT H7 1 C2X CONECT H8 1 C2X CONECT H9 1 C3X CONECT H10 1 O3X CONECT H11 1 C4X CONECT H12 1 C5X CONECT H13 1 C5X CONECT H14 1 O1P CONECT H15 1 O4P CONECT H16 1 C1 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C3 CONECT H20 1 N3 CONECT H21 1 N3 CONECT H23 1 C4 CONECT H24 1 O4 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H27 1 C6 CONECT H28 1 C6 END HET 0N2 61 HETNAM 0N2 (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-p HETNAM 2 0N2 yran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3 HETNAM 3 0N2 ,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methy HETNAM 4 0N2 l dihydrogen diphosphate FORMUL 0N2 C16 H27 N3 O13 P2 RESIDUE 0N3 30 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 4 S08 C12 H6 H7 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H11 CONECT O19 1 C17 CONECT C20 3 C12 C16 H12 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 O18 CONECT H12 1 C20 END HET 0N3 30 HETNAM 0N3 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic HETNAM 2 0N3 acid FORMUL 0N3 C9 H12 B N O6 S RESIDUE 0N4 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H9 CONECT N07 3 C06 S08 H10 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H6 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H7 CONECT C21 3 C11 C20 H8 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 N16 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C06 CONECT H10 1 N07 END HET 0N4 29 HETNAM 0N4 [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]bo HETNAM 2 0N4 ronic acid FORMUL 0N4 C8 H10 B N5 O4 S RESIDUE 0N5 47 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 O2 CONECT O2 2 C7 H6 CONECT N1 2 C5 C8 CONECT C8 3 N1 N2 H7 CONECT N2 2 C8 C9 CONECT C9 3 C4 N2 N3 CONECT N3 3 C9 C10 H8 CONECT C10 3 N3 C11 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 N4 CONECT C14 3 C13 C15 H11 CONECT C15 3 C10 C14 H12 CONECT N4 3 C13 C16 H13 CONECT C16 3 N4 O3 C17 CONECT O3 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C17 C21 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C6 CONECT H6 1 O2 CONECT H7 1 C8 CONECT H8 1 N3 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 N4 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 END HET 0N5 47 HETNAM 0N5 N-{4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl} HETNAM 2 0N5 benzamide FORMUL 0N5 C22 H18 N4 O3 RESIDUE 0N6 57 CONECT C9 3 C5 C8 H1 CONECT C5 3 C9 C3 C4 CONECT C3 4 C5 C2 H2 H3 CONECT C2 4 C3 N1 H4 H5 CONECT N1 3 C2 C1 H6 CONECT C1 4 N1 C4 H8 H9 CONECT C4 3 C5 C1 C6 CONECT C6 3 C4 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C9 C7 S1 CONECT S1 4 C8 O1 O3 N2 CONECT O1 1 S1 CONECT O3 1 S1 CONECT N2 3 S1 C10 H12 CONECT C10 4 N2 C12 C11 H13 CONECT C12 3 C10 O2 N3 CONECT O2 1 C12 CONECT N3 3 C12 C13 C16 CONECT C13 4 N3 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 N3 C15 H20 H21 CONECT C11 4 C10 C17 H22 H23 CONECT C17 3 C11 C22 C18 CONECT C22 3 C17 C21 H24 CONECT C18 3 C17 C19 H25 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H27 CONECT C21 3 C22 C20 C23 CONECT C23 2 C21 N4 CONECT N4 1 C23 CONECT H1 1 C9 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 N2 CONECT H13 1 C10 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C11 CONECT H23 1 C11 CONECT H24 1 C22 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C20 END HET 0N6 57 HETNAM 0N6 (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan- HETNAM 2 0N6 2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide FORMUL 0N6 C23 H26 N4 O3 S1 RESIDUE 0N7 20 CONECT O13 1 C10 CONECT C10 3 O13 N9 C3 CONECT N9 3 C10 O12 C8 CONECT O12 2 N9 H1 CONECT C8 3 N9 O11 C7 CONECT O11 1 C8 CONECT C7 4 C8 C2 H2 H3 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 H7 CONECT H1 1 O12 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C1 END HET 0N7 20 HETNAM 0N7 2-hydroxyisoquinoline-1,3(2H,4H)-dione FORMUL 0N7 C9 H7 N1 O3 RESIDUE 0N8 53 CONECT CL2 1 C19 CONECT C19 3 CL2 C18 C20 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C20 3 C19 C21 H3 CONECT C21 3 C20 C16 H4 CONECT C16 3 C17 C21 C15 CONECT C15 4 C16 C11 H5 H6 CONECT C11 4 C15 C10 C14 C12 CONECT C10 4 C11 C9 H7 H8 CONECT C9 4 C10 N8 H9 H10 CONECT C14 3 C11 O27 C22 CONECT O27 1 C14 CONECT C22 3 C14 C23 H11 CONECT C23 3 C22 O28 C24 CONECT O28 2 C23 H14 CONECT C24 3 C23 O26 O25 CONECT O26 2 C24 H15 CONECT O25 1 C24 CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 N8 H18 H19 CONECT N8 3 C9 C13 C7 CONECT C7 4 N8 C2 H21 H22 CONECT C2 3 C7 C3 C1 CONECT C3 3 C2 C4 H23 CONECT C4 3 C3 C5 H24 CONECT C5 3 C4 C6 H25 CONECT C6 3 C5 C1 H26 CONECT C1 3 C2 C6 H27 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C22 CONECT H14 1 O28 CONECT H15 1 O26 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C3 CONECT H24 1 C4 CONECT H25 1 C5 CONECT H26 1 C6 CONECT H27 1 C1 END HET 0N8 53 HETNAM 0N8 (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hy HETNAM 2 0N8 droxy-4-oxobut-2-enoic acid FORMUL 0N8 C23 H24 Cl1 N1 O4 RESIDUE 0N9 25 CONECT O16 2 C14 H1 CONECT C14 3 O16 O15 C3 CONECT O15 1 C14 CONECT C3 3 C14 C2 N4 CONECT C2 3 C3 O13 C1 CONECT O13 2 C2 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 C7 CONECT N6 3 C5 C1 H2 CONECT C1 3 C2 N6 O12 CONECT O12 1 C1 CONECT C7 3 C5 N11 C8 CONECT N11 2 C7 C10 CONECT C10 3 N11 N9 H4 CONECT N9 3 C10 C17 C8 CONECT C17 4 N9 H5 H6 H7 CONECT C8 3 C7 N9 H8 CONECT H1 1 O16 CONECT H3 1 O13 CONECT H4 1 C10 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C8 CONECT H2 1 N6 END HET 0N9 25 HETNAM 0N9 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihyd HETNAM 2 0N9 ropyrimidine-4-carboxylic acid FORMUL 0N9 C9 H8 N4 O4 RESIDUE 0NA 28 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H8 CONECT N07 3 C06 S08 H9 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H4 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H6 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT N20 2 C14 C21 CONECT C21 3 C11 N20 H7 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 N16 CONECT H7 1 C21 CONECT H8 1 C06 CONECT H9 1 N07 END HET 0NA 28 HETNAM 0NA [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)met HETNAM 2 0NA hyl]boronic acid FORMUL 0NA C7 H9 B N6 O4 S RESIDUE 0NB 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C22 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 CL2 C22 CONECT CL2 1 C20 CONECT C22 3 C11 C20 H9 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C22 END HET 0NB 29 HETNAM 0NB [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino) HETNAM 2 0NB methyl]boronic acid FORMUL 0NB C8 H9 B Cl N5 O4 S RESIDUE 0NC 17 CONECT N 3 CA HN HNA CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB HBA HBB CONECT HN 1 N CONECT N1 3 C C1 HN1 CONECT C1 4 N1 H1 H1A H1B CONECT HN1 1 N1 CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HBB 1 CB CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 0NC 17 HETNAM 0NC N-methyl-L-alaninamide FORMUL 0NC C4 H10 N2 O RESIDUE 0ND 29 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H9 CONECT C21 3 C11 C20 CL2 CONECT CL2 1 C21 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C20 END HET 0ND 29 HETNAM 0ND [({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino) HETNAM 2 0ND methyl]boronic acid FORMUL 0ND C8 H9 B Cl N5 O4 S RESIDUE 0NE 32 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 3 S08 C12 C21 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 N16 N19 CONECT N16 3 C15 N17 H8 CONECT N17 2 N16 N18 CONECT N18 2 N17 N19 CONECT N19 2 C15 N18 CONECT C20 3 C14 C21 H9 CONECT C21 3 C11 C20 C22 CONECT C22 4 C21 F23 F24 F25 CONECT F23 1 C22 CONECT F24 1 C22 CONECT F25 1 C22 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 N16 CONECT H9 1 C20 END HET 0NE 32 HETNAM 0NE [({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulf HETNAM 2 0NE onyl}amino)methyl]boronic acid FORMUL 0NE C9 H9 B F3 N5 O4 S RESIDUE 0NF 68 CONECT C4 3 C5 C10 C3 CONECT C5 3 C4 C6 O11 CONECT C6 3 C5 C1 H6 CONECT C8 3 C9 O31 N7 CONECT C10 4 C4 C9 H10 H10A CONECT C13 3 C14 C12 H13 CONECT C15 3 C18 C16 C14 CONECT C17 3 C16 C12 H17 CONECT C20 4 C21 C22 C19 H20 CONECT C21 4 C20 C16 H21 H21A CONECT C22 3 C20 N24 O23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 H28 CONECT N33 3 C32 HN33 HN3A CONECT C32 4 N33 C38 C39 C29 CONECT C38 4 C32 H38 H38A H38B CONECT C39 4 C32 H39 H39A H39B CONECT C29 3 C28 C32 C30 CONECT C30 3 C29 C25 H30 CONECT C27 3 C26 C28 C34 CONECT C34 4 C27 F37 F35 F36 CONECT F37 1 C34 CONECT F35 1 C34 CONECT F36 1 C34 CONECT C25 3 C26 C30 N24 CONECT N24 3 C22 C25 HN24 CONECT O23 1 C22 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C15 C19 H18 H18A CONECT C16 3 C15 C17 C21 CONECT C14 3 C13 C15 H14 CONECT C12 3 C13 C17 O11 CONECT O11 2 C5 C12 CONECT C1 3 C6 N2 H1 CONECT N2 2 C1 C3 CONECT C3 3 C4 N2 N7 CONECT C9 4 C8 C10 H9 H9A CONECT O31 1 C8 CONECT N7 3 C8 C3 HN7 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H30 1 C30 CONECT HN24 1 N24 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN7 1 N7 END HET 0NF 68 HETNAM 0NF (2S)-N-[3-(2-aminopropan-2-yl)-5-(trifluoromethyl)pheny HETNAM 2 0NF l]-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)o HETNAM 3 0NF xy]-1,2,3,4-tetrahydronaphthalene-2-carboxamide FORMUL 0NF C29 H29 F3 N4 O3 RESIDUE 0NG 17 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 4 B03 N07 H3 H4 CONECT N07 3 C06 S08 H5 CONECT S08 4 N07 O09 O10 C11 CONECT O09 1 S08 CONECT O10 1 S08 CONECT C11 4 S08 CL1 H6 H7 CONECT CL1 1 C11 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 C11 CONECT H7 1 C11 END HET 0NG 17 HETNAM 0NG ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid FORMUL 0NG C2 H7 B Cl N O4 S RESIDUE 0NH 42 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C7 N12 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 N5 H4 H4A CONECT N5 3 C4 C6 S8 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C2 C6 H7 H7A CONECT S8 4 N5 O9 O10 C11 CONECT O9 1 S8 CONECT O10 1 S8 CONECT C11 4 S8 H11 H11A H11B CONECT N12 3 C2 C13 C16 CONECT C13 3 N12 N14 H13 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 C24 CONECT C16 3 N12 C15 C17 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 N20 H19 CONECT N20 3 C19 C22 HN20 CONECT C22 3 C17 N20 N23 CONECT N23 2 C22 C24 CONECT C24 3 C15 N23 H24 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H24 1 C24 END HET 0NH 42 HETNAM 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihyd HETNAM 2 0NH roimidazo[4,5-d]pyrrolo[2,3-b]pyridine FORMUL 0NH C15 H19 N5 O2 S1 RESIDUE 0NI 60 CONECT N 3 C1 C9 H24 CONECT C 4 C1 H1 H2 H3 CONECT O 1 C3 CONECT C1 3 N C C2 CONECT C10 4 C11 C2 H4 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 H9 H10 H11 CONECT C14 4 C12 C15 H12 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 C17 H19 H20 H21 CONECT C19 4 C17 C20 H22 H23 CONECT C2 3 C1 C10 C3 CONECT C20 4 C19 C21 H25 H26 CONECT C21 3 C20 C22 H27 CONECT C22 3 C21 C23 C24 CONECT C23 4 C22 H30 H31 H32 CONECT C24 4 C22 H33 H34 H35 CONECT C3 3 O C2 C4 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H36 CONECT C6 3 C5 C7 H37 CONECT C7 3 C6 C8 H38 CONECT C8 3 C7 C9 H39 CONECT C9 3 N C4 C8 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H30 1 C23 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 C5 CONECT H37 1 C6 CONECT H38 1 C7 CONECT H39 1 C8 CONECT H24 1 N END HET 0NI 60 HETSYN 0NI 2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien HETSYN 2 0NI yl]-1H-quinolin-4-one HETNAM 0NI Aurachin D FORMUL 0NI C25 H33 N1 O1 RESIDUE 0NJ 28 CONECT F16 1 C11 CONECT C11 3 F16 C12 C10 CONECT C12 3 C11 C13 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C10 H4 CONECT C10 3 C11 C15 C8 CONECT C8 3 C10 S7 N9 CONECT S7 2 C8 C2 CONECT C2 3 S7 C3 C1 CONECT N9 2 C8 C3 CONECT C3 3 C2 N9 C4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C1 O17 CONECT C1 3 C2 C6 H7 CONECT O17 2 C6 C18 CONECT C18 4 O17 H8 H9 H10 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C1 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 END HET 0NJ 28 HETNAM 0NJ 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole FORMUL 0NJ C14 H10 F1 N1 O1 S1 RESIDUE 0NK 45 CONECT N1 3 C5 C12 H1 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C4 C5 CONECT C3 3 C1 C6 O1 CONECT N2 2 C1 C7 CONECT C4 3 C2 C8 H2 CONECT C5 3 N1 C2 N3 CONECT C6 3 C3 C8 O2 CONECT O1 2 C3 C9 CONECT C7 3 N2 N3 H3 CONECT C8 3 C4 C6 O3 CONECT N3 2 C5 C7 CONECT O2 2 C6 C10 CONECT C9 4 O1 H4 H5 H6 CONECT O3 2 C8 C11 CONECT C10 4 O2 H7 H8 H9 CONECT C11 4 O3 H10 H11 H12 CONECT C12 4 N1 C13 C14 H13 CONECT C13 4 C12 C15 H14 H15 CONECT C14 4 C12 C16 H16 H17 CONECT C15 4 C13 H18 H19 H20 CONECT C16 4 C14 H21 H22 H23 CONECT H1 1 N1 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 END HET 0NK 45 HETNAM 0NK 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine FORMUL 0NK C16 H23 N3 O3 RESIDUE 0NL 48 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 C4 O5 CONECT C3 4 C2 H3 H3A H3B CONECT C4 4 C2 H4 H4A H4B CONECT O5 2 C2 C6 CONECT C6 3 O5 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 HN8 CONECT C9 4 N8 C11 C15 H9 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C15 N16 H13 CONECT C15 4 C9 C13 H15 H15A CONECT N16 3 C13 C17 C20 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C28 CONECT C20 3 N16 C19 C21 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C26 HN24 CONECT C26 3 C21 N24 N27 CONECT N27 2 C26 C28 CONECT C28 3 C19 N27 H28 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN24 1 N24 CONECT H28 1 C28 END HET 0NL 48 HETNAM 0NL tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyri HETNAM 2 0NL din-1(6H)-yl)cyclopentyl]carbamate FORMUL 0NL C18 H23 N5 O2 RESIDUE 0NM 4 CONECT N 1 C CONECT C 2 N O CONECT O 2 C H CONECT H 1 O END HET 0NM 4 HETNAM 0NM cyanic acid FORMUL 0NM C1 H1 N1 O1 RESIDUE 0NN 67 CONECT C4 3 C3 C5 H1 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT O2 1 C16 CONECT C1 3 C2 C6 C8 CONECT O1 2 C7 C8 CONECT N1 3 C10 C12 C13 CONECT C10 4 N1 C9 H5 H6 CONECT C11 4 C12 C8 H7 H8 CONECT C12 4 N1 C11 H9 H10 CONECT C13 4 N1 C14 H11 H12 CONECT C14 4 C13 C15 H13 H14 CONECT C15 4 C14 N2 H15 H16 CONECT C16 3 O2 C17 N2 CONECT C17 4 C16 C18 N3 H17 CONECT C18 4 C17 C19 H18 H19 CONECT C19 4 C18 C20 H20 H21 CONECT N2 3 C15 C16 H22 CONECT C20 4 C19 N3 H23 H24 CONECT C21 4 C22 N3 H25 H26 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H27 CONECT C24 3 C23 C25 H28 CONECT C25 3 C24 C26 H29 CONECT C26 3 C25 C27 H30 CONECT C27 3 C22 C26 H31 CONECT N3 3 C17 C20 C21 CONECT C5 3 C4 C6 H33 CONECT C6 3 C1 C5 C7 CONECT C7 4 O1 C6 H34 H35 CONECT C8 4 C1 O1 C11 C9 CONECT C9 4 C10 C8 H36 H37 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 N2 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C25 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C5 CONECT H34 1 C7 CONECT H35 1 C7 CONECT H36 1 C9 CONECT H37 1 C9 END HET 0NN 67 HETNAM 0NN 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin HETNAM 2 0NN ]-1'-yl)propyl]-D-prolinamide FORMUL 0NN C27 H35 N3 O2 RESIDUE 0NP 30 CONECT C2 3 O2 N1 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H1 CONECT N19 2 N18 H2 CONECT N18 2 N19 N3' CONECT N3' 2 N18 C3' CONECT C3' 4 N3' C4' C2' H3 CONECT C4' 4 C3' C5' O4' H4 CONECT C5' 4 C4' O5' H5 H6 CONECT O5' 2 C5' H7 CONECT O4' 2 C4' C1' CONECT C2' 4 C3' F2' C1' H8 CONECT F2' 1 C2' CONECT C1' 4 O4' C2' N1 H9 CONECT N1 3 C2 C6 C1' CONECT N3 3 C2 C4 H10 CONECT C5 3 C6 C4 H11 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT H1 1 C6 CONECT H2 1 N19 CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 O5' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N3 CONECT H11 1 C5 END HET 0NP 30 HETNAM 0NP 2',3'-dideoxy-2'-fluoro-3'-triaza-1,2-dien-2-ium-1-ylur HETNAM 2 0NP idine FORMUL 0NP C9 H11 F1 N5 O4 1+ RESIDUE 0NQ 73 CONECT O26 1 C24 CONECT C24 3 O26 N23 C1 CONECT N23 3 C24 C31 C22 CONECT C31 4 N23 C32 H1 H2 CONECT C32 4 C31 C33 H3 H4 CONECT C33 4 C32 C36 C35 C34 CONECT C36 4 C33 H5 H6 H7 CONECT C35 4 C33 H8 H9 H10 CONECT C34 4 C33 H11 H12 H13 CONECT C22 4 N23 C27 C21 H14 CONECT C27 4 C22 C30 C29 C28 CONECT C30 4 C27 H15 H16 H17 CONECT C29 4 C27 H18 H19 H20 CONECT C28 4 C27 H21 H22 H23 CONECT C21 3 C22 O25 C1 CONECT O25 2 C21 H24 CONECT C1 3 C24 C21 C2 CONECT C2 3 C1 N5 N3 CONECT N5 2 C2 P4 CONECT P4 4 N5 O6 O7 C8 CONECT O6 1 P4 CONECT O7 2 P4 C19 CONECT C19 4 O7 C20 H25 H26 CONECT C20 4 C19 H27 H28 H29 CONECT C8 3 P4 C13 C9 CONECT C13 3 C8 C12 H30 CONECT C12 3 C13 N14 C11 CONECT N14 3 C12 S15 H31 CONECT S15 4 N14 C18 O17 O16 CONECT C18 4 S15 H32 H33 H34 CONECT O17 1 S15 CONECT O16 1 S15 CONECT C11 3 C12 C10 H35 CONECT C10 3 C11 C9 H36 CONECT C9 3 C8 C10 N3 CONECT N3 3 C2 C9 H37 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C32 CONECT H4 1 C32 CONECT H5 1 C36 CONECT H6 1 C36 CONECT H7 1 C36 CONECT H8 1 C35 CONECT H9 1 C35 CONECT H10 1 C35 CONECT H11 1 C34 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C22 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C30 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 O25 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C13 CONECT H31 1 N14 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C11 CONECT H36 1 C10 CONECT H37 1 N3 END HET 0NQ 73 HETSYN 0NQ IDX375 HETNAM 0NQ N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hy HETNAM 2 0NQ droxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxid HETNAM 3 0NQ o-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesu HETNAM 4 0NQ lfonamide FORMUL 0NQ C24 H37 N4 O6 P1 S1 RESIDUE 0NR 76 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 H3 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C8 C9 CONECT C8 3 N7 C15 C19 CONECT C9 3 N7 C10 C20 CONECT C10 3 C9 C11 C13 CONECT C11 4 C10 C12 H4 H5 CONECT C12 3 C11 C24 C28 CONECT C13 3 C1 C10 O14 CONECT O14 1 C13 CONECT C15 3 C8 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H9 CONECT C19 3 C8 C18 H10 CONECT C20 3 C9 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 C23 CONECT C23 4 O22 H11 H12 H13 CONECT C24 3 C12 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H16 CONECT C28 3 C12 C27 H17 CONECT C29 3 C26 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 H18 CONECT C32 4 N31 C33 C37 H19 CONECT C33 4 C32 C34 C41 H20 CONECT C34 4 C33 C35 H21 H22 CONECT C35 4 C34 C36 C38 H23 CONECT C36 4 C35 C37 H24 H25 CONECT C37 4 C32 C36 C40 H26 CONECT C38 4 C35 C39 H27 H28 CONECT C39 4 C38 C40 C41 N42 CONECT C40 4 C37 C39 H29 H30 CONECT C41 4 C33 C39 H31 H32 CONECT N42 3 C39 H33 H34 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 N31 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C37 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C40 CONECT H30 1 C40 CONECT H31 1 C41 CONECT H32 1 C41 CONECT H33 1 N42 CONECT H34 1 N42 END HET 0NR 76 HETNAM 0NR methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~ HETNAM 2 0NR 3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihy HETNAM 3 0NR dro-1,8-naphthyridine-2-carboxylate FORMUL 0NR C34 H34 N4 O4 RESIDUE 0NS 41 CONECT CAX 4 OAW H1 H2 H3 CONECT OAW 2 CAX CAE CONECT CAE 3 OAW CAF CAD CONECT CAF 3 CAE CAA H4 CONECT CAA 3 CAF CAB H5 CONECT CAB 3 CAA CAC H6 CONECT CAC 3 CAB CAD H7 CONECT CAD 3 CAE CAC SAT CONECT SAT 4 CAD OAU OAV NAG CONECT OAU 1 SAT CONECT OAV 1 SAT CONECT NAG 3 SAT CAH H8 CONECT CAH 3 NAG CAM CAI CONECT CAM 3 CAH CAL H9 CONECT CAL 3 CAM CAQ CAK CONECT CAQ 4 CAL NAP H10 H11 CONECT NAP 3 CAQ CAS CAO CONECT CAS 4 NAP H12 H13 H14 CONECT CAO 3 NAP OAR NAN CONECT OAR 1 CAO CONECT NAN 3 CAO CAK H15 CONECT CAK 3 CAL NAN CAJ CONECT CAJ 3 CAK CAI H16 CONECT CAI 3 CAH CAJ H17 CONECT H1 1 CAX CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAF CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 NAG CONECT H9 1 CAM CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 NAN CONECT H16 1 CAJ CONECT H17 1 CAI END HET 0NS 41 HETNAM 0NS 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoli HETNAM 2 0NS n-6-yl)benzenesulfonamide FORMUL 0NS C16 H17 N3 O4 S1 RESIDUE 0NT 56 CONECT C7 4 C6 C8 H1 H2 CONECT C2 4 C1 C3 N4 H3 CONECT C10 3 C8 O11 N12 CONECT C6 4 C7 C5 H4 H5 CONECT C1 4 C2 H6 H7 H8 CONECT C3 4 C2 H10 H11 H12 CONECT N4 3 C2 C5 C8 CONECT C5 4 C6 N4 H14 H15 CONECT C8 4 C7 C10 N4 H9 CONECT O11 1 C10 CONECT N12 3 C10 C13 C17 CONECT C13 4 N12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 C16 N18 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 N12 C16 H23 H24 CONECT N18 3 C15 C19 C22 CONECT C19 3 N18 N20 H25 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C30 CONECT C22 3 N18 C21 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H26 CONECT C25 3 C24 N26 H28 CONECT N26 3 C25 C28 H27 CONECT C28 3 C23 N26 N29 CONECT N29 2 C28 C30 CONECT C30 3 C21 N29 H29 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C2 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H9 1 C8 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C19 CONECT H26 1 C24 CONECT H28 1 C25 CONECT H27 1 N26 CONECT H29 1 C30 END HET 0NT 56 HETNAM 0NT [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperi HETNAM 2 0NT din-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone FORMUL 0NT C21 H28 N6 O1 RESIDUE 0NU 39 CONECT N5 1 C15 CONECT C15 2 N5 C14 CONECT C14 4 C15 C13 H14 H15 CONECT C13 3 C14 O N4 CONECT O 1 C13 CONECT N4 3 C13 C11 C12 CONECT C11 4 N4 C10 H11 H10 CONECT C10 4 C11 C9 H8 H9 CONECT C9 4 C10 C8 H6 H7 CONECT C12 4 N4 C8 H13 H12 CONECT C8 4 C9 C12 N3 H1 CONECT N3 3 C8 C4 C7 CONECT C4 3 N3 C3 C5 CONECT C3 3 C4 C C2 CONECT C 3 C3 C1 H2 CONECT C7 3 N3 N2 H5 CONECT N2 2 C7 C5 CONECT C5 3 C4 N2 C6 CONECT C6 3 C5 N1 H4 CONECT N1 2 C6 C2 CONECT C2 3 C3 N1 N CONECT N 3 C2 C1 H CONECT C1 3 C N H3 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H11 1 C11 CONECT H10 1 C11 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H13 1 C12 CONECT H12 1 C12 CONECT H1 1 C8 CONECT H2 1 C CONECT H5 1 C7 CONECT H4 1 C6 CONECT H 1 N CONECT H3 1 C1 END HET 0NU 39 HETNAM 0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl HETNAM 2 0NU )piperidin-1-yl]-3-oxopropanenitrile FORMUL 0NU C16 H16 N6 O1 RESIDUE 0NV 46 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 N3 H3 H4 CONECT N3 3 C2 C4 C19 CONECT C4 4 N3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 N7 H10 CONECT N7 3 C6 C8 C18 CONECT C8 3 N7 N9 H11 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C18 CONECT C11 3 C10 N12 H12 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 C17 CONECT N14 3 C13 C15 H5 CONECT C15 3 N14 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C13 C16 C18 CONECT C18 3 N7 C10 C17 CONECT C19 4 N3 C20 H16 H17 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C20 C24 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C11 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H5 1 N14 END HET 0NV 46 HETNAM 0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyr HETNAM 2 0NV rolo[2,3-b]pyridine FORMUL 0NV C20 H21 N5 RESIDUE 0NW 73 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C44 C4 CONECT C7 4 C8 C5 H3 H4 CONECT C8 4 C7 C9 N24 H5 CONECT C9 3 C8 N11 O10 CONECT C12 4 C13 N11 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 C13 C15 C17 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 N11 H13 H14 CONECT C30 3 C31 C29 H15 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 C34 CONECT C33 3 C32 C28 H17 CONECT C34 3 C32 C35 C39 CONECT C35 3 C34 C36 CL1 CONECT C44 3 C3 N46 N45 CONECT N46 2 C44 H18 CONECT N45 3 C44 H19 H20 CONECT C4 3 C3 C5 H21 CONECT C5 3 C7 C4 C6 CONECT N24 3 C8 S25 H22 CONECT S25 4 N24 C28 O27 O26 CONECT C28 3 C33 S25 C29 CONECT C39 3 C34 C38 H23 CONECT C38 3 C39 C37 H24 CONECT C37 3 C38 CL2 C36 CONECT CL2 1 C37 CONECT C36 3 C35 C37 H25 CONECT CL1 1 C35 CONECT C29 3 C30 C28 H26 CONECT O27 1 S25 CONECT O26 1 S25 CONECT N11 3 C9 C12 C16 CONECT C17 4 C14 C18 H27 H28 CONECT C18 4 C17 N19 H29 H30 CONECT N19 3 C18 H31 H32 CONECT O10 1 C9 CONECT C6 3 C1 C5 H34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 N46 CONECT H19 1 N45 CONECT H20 1 N45 CONECT H21 1 C4 CONECT H22 1 N24 CONECT H23 1 C39 CONECT H24 1 C38 CONECT H25 1 C36 CONECT H26 1 C29 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C18 CONECT H30 1 C18 CONECT H31 1 N19 CONECT H32 1 N19 CONECT H34 1 C6 END HET 0NW 73 HETNAM 0NW 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-d HETNAM 2 0NW ichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzen HETNAM 3 0NW ecarboximidamide FORMUL 0NW C29 H33 Cl2 N5 O3 S1 RESIDUE 0NX 22 CONECT O13 2 C12 H1 CONECT C12 4 O13 C9 H2 H3 CONECT C9 3 C12 C8 N10 CONECT C8 3 C9 C7 H4 CONECT N10 2 C9 O11 CONECT O11 2 N10 C7 CONECT C7 3 C8 O11 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C2 C6 H9 CONECT H1 1 O13 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C8 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C1 END HET 0NX 22 HETNAM 0NX (5-phenyl-1,2-oxazol-3-yl)methanol FORMUL 0NX C10 H9 N1 O2 RESIDUE 0NY 45 CONECT C1 3 C2 N2 C8 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 C4 CONECT C4 3 N1 N2 H1 CONECT N2 2 C1 C4 CONECT C5 3 C6 C8 O2 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 H3 CONECT C8 3 C1 C5 O1 CONECT O1 2 C8 C9 CONECT C9 4 O1 H4 H5 H6 CONECT O2 2 C5 C10 CONECT C10 4 O2 H7 H8 H9 CONECT N3 3 C3 C11 H10 CONECT C11 4 N3 C12 C13 H11 CONECT C12 4 C11 H12 H13 H14 CONECT C13 4 C11 C14 H15 H16 CONECT C14 3 C13 N4 C16 CONECT N4 3 C14 N5 H17 CONECT N5 2 N4 C15 CONECT C15 3 N5 C16 C17 CONECT C16 3 C14 C15 H18 CONECT C17 4 C15 H19 H20 H21 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 N4 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C17 END HET 0NY 45 HETNAM 0NY 7,8-dimethoxy-N-[(2S)-1-(3-methyl-1H-pyrazol-5-yl)propa HETNAM 2 0NY n-2-yl]quinazolin-4-amine FORMUL 0NY C17 H21 N5 O2 RESIDUE 0NZ 28 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H2 H3A CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H12 CONECT O3P 2 P H13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H12 1 O2P CONECT H13 1 O3P END HET 0NZ 28 HETSYN 0NZ 2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose; 2-de HETSYN 2 0NZ oxy-beta-D-glucopyranose 6-phosphate; 2-deoxy-6-O-phosp HETSYN 3 0NZ hono-beta-D-glucose; 2-deoxy-6-O-phosphono-D-glucose; 2 HETSYN 4 0NZ -deoxy-6-O-phosphono-glucose HETNAM 0NZ 2-deoxy-6-O-phosphono-beta-D-glucopyranose FORMUL 0NZ C6 H13 O8 P1 RESIDUE 0O0 53 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 C16 H2 CONECT C17 3 C12 C16 C19 CONECT C20 4 N8 H3 H4 H5 CONECT C24 3 C28 C1 C25 CONECT C28 3 C24 C31 N27 CONECT C1 3 C24 C2 O21 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H7 CONECT C4 3 C3 C5 H8 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C7 C11 CONECT C7 3 C2 C6 C18 CONECT C9 3 N8 N10 O23 CONECT C11 3 C6 N10 O22 CONECT C12 3 C13 C17 N10 CONECT C14 3 C13 C15 H9 CONECT C16 3 C15 C17 H10 CONECT C18 4 C7 H11 H12 H13 CONECT C19 4 C17 H14 H15 H16 CONECT C25 3 C24 N26 O30 CONECT C29 4 N26 H17 H18 H19 CONECT C31 4 C28 H20 H21 H22 CONECT N8 3 C20 C5 C9 CONECT N10 3 C9 C11 C12 CONECT N26 3 C25 C29 N27 CONECT N27 2 C28 N26 CONECT O21 1 C1 CONECT O22 1 C11 CONECT O23 1 C9 CONECT O30 2 C25 H6 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C31 CONECT H6 1 O30 END HET 0O0 53 HETNAM 0O0 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-di HETNAM 2 0O0 methyl-3-(2-methylphenyl)quinazoline-2,4-dione FORMUL 0O0 C23 H22 N4 O4 RESIDUE 0O1 64 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 N7 CONECT N3 3 C6 C7 H9 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H11 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H13 CONECT C13 4 N6 C15 H14 H15 CONECT O1 1 C7 CONECT C14 4 C1 C22 C23 H16 CONECT N7 3 C6 H17 H18 CONECT C15 4 C13 C16 H19 H20 CONECT C16 3 C15 C18 C20 CONECT C17 3 C18 C19 H21 CONECT C18 3 C16 C17 H22 CONECT C19 3 C17 C21 H23 CONECT C20 3 C16 C21 H24 CONECT C21 3 C19 C20 H25 CONECT C22 4 C14 C24 H26 H27 CONECT C23 4 C14 C25 H28 H29 CONECT C24 4 C22 C25 H30 H31 CONECT C25 4 C23 C24 H32 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 N4 CONECT H13 1 N6 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 N7 CONECT H18 1 N7 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C25 END HET 0O1 64 HETNAM 0O1 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phe HETNAM 2 0O1 nylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin HETNAM 3 0O1 -8-one FORMUL 0O1 C25 H31 N7 O1 RESIDUE 0O2 58 CONECT PD 4 O1D O2D O3D O3C CONECT O1D 2 PD H1 CONECT O2D 1 PD CONECT O3D 2 PD H2 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG H3 CONECT O3G 2 PG H4 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 2 PB H5 CONECT O2B 1 PB CONECT O3B 2 PG PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 2 PA H6 CONECT O2A 1 PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H7 H8 CONECT C4' 4 C5' O4' C3' H9 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H10 CONECT O3' 2 C3' PC CONECT C2' 4 C3' O2' C1' H11 CONECT O2' 2 C2' H12 CONECT C1' 4 O4' C2' N9 H13 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H14 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H19 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H15 H16 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT PC 4 O3' O1C O2C O3C CONECT O1C 2 PC H18 CONECT O2C 1 PC CONECT O3C 2 PD PC CONECT H1 1 O1D CONECT H2 1 O3D CONECT H3 1 O2G CONECT H4 1 O3G CONECT H5 1 O1B CONECT H6 1 O1A CONECT H7 1 C5' CONECT H8 1 C5' CONECT H9 1 C4' CONECT H10 1 C3' CONECT H11 1 C2' CONECT H12 1 O2' CONECT H13 1 C1' CONECT H14 1 C8 CONECT H15 1 N2 CONECT H16 1 N2 CONECT H18 1 O1C CONECT H19 1 N1 END HET 0O2 58 HETNAM 0O2 guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrog HETNAM 2 0O2 en diphosphate) FORMUL 0O2 C10 H18 N5 O20 P5 RESIDUE 0O3 27 CONECT O20 2 P17 H1 CONECT P17 4 O20 O19 O18 O16 CONECT O19 1 P17 CONECT O18 2 P17 H2 CONECT O16 2 P17 P13 CONECT P13 4 O16 O15 O14 O29 CONECT O15 2 P13 H3 CONECT O14 1 P13 CONECT O29 2 P13 C28 CONECT C28 4 O29 C27 H4 H5 CONECT C27 4 C28 C30 H6 H7 CONECT C30 3 C27 C1 C13 CONECT C1 3 C30 H8 H9 CONECT C13 4 C30 O3 H10 H11 CONECT O3 2 C13 H12 CONECT H1 1 O20 CONECT H2 1 O18 CONECT H3 1 O15 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 O3 END HET 0O3 27 HETNAM 0O3 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate FORMUL 0O3 C5 H12 O8 P2 RESIDUE 0O4 50 CONECT O1 1 C2 CONECT C2 3 O1 N3 C12 CONECT N3 3 C2 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 4 C4 N6 H4 H5 CONECT N6 3 C5 C11 C7 CONECT C11 4 N6 C10 H7 H8 CONECT C10 4 C11 O9 H9 H10 CONECT O9 2 C10 C8 CONECT C8 4 O9 C7 H11 H12 CONECT C7 4 N6 C8 H13 H14 CONECT C12 3 C2 C13 C17 CONECT C13 3 C12 C14 H15 CONECT C17 3 C12 C16 H16 CONECT C16 3 C17 C15 H17 CONECT C15 3 C16 C14 C18 CONECT C14 3 C13 C15 H18 CONECT C18 3 C15 N19 C27 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H19 CONECT C27 3 C18 C26 C22 CONECT C26 3 C27 C25 H20 CONECT C25 3 C26 C24 H21 CONECT C22 3 C27 C21 C23 CONECT C21 3 C20 C22 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C25 C23 H24 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C13 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C14 CONECT H19 1 C20 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 END HET 0O4 50 HETNAM 0O4 4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzami HETNAM 2 0O4 de FORMUL 0O4 C22 H23 N3 O2 RESIDUE 0O5 53 CONECT O19 1 C18 CONECT C18 3 O19 N20 C13 CONECT N20 3 C18 C21 H1 CONECT C21 4 N20 C22 H2 H3 CONECT C22 4 C21 N23 H4 H5 CONECT N23 3 C22 C28 C27 CONECT C28 4 N23 C24 H7 H8 CONECT C24 4 C28 O26 H9 H10 CONECT O26 2 C24 C25 CONECT C25 4 O26 C27 H11 H12 CONECT C27 4 N23 C25 H13 H14 CONECT C13 3 C18 C17 C16 CONECT C17 3 C13 C14 H15 CONECT C14 3 C17 C9 H16 CONECT C16 3 C13 C15 H17 CONECT C15 3 C16 C9 H18 CONECT C9 3 C14 C15 C4 CONECT C4 3 C9 N6 C7 CONECT N6 2 C4 C2 CONECT C2 3 N6 C1 C3 CONECT C1 4 C2 H19 H20 H21 CONECT C7 3 C4 C12 C5 CONECT C12 3 C7 C11 H22 CONECT C11 3 C12 C10 H23 CONECT C10 3 C11 C8 H24 CONECT C8 3 C10 C5 H25 CONECT C5 3 C7 C8 C3 CONECT C3 3 C2 C5 H26 CONECT H1 1 N20 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C17 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 C10 CONECT H25 1 C8 CONECT H26 1 C3 END HET 0O5 53 HETNAM 0O5 4-(3-methylisoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl HETNAM 2 0O5 ]benzamide FORMUL 0O5 C23 H25 N3 O2 RESIDUE 0O6 174 CONECT C 3 O CA NCE CONECT N 3 CA CAC HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAA HB HBA CONECT CAA 4 CB HAA HAAA HAAB CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 N HAC HACA HACB CONECT CAD 4 NCB HAD HADA HADB CONECT OAF 1 CCH CONECT OAG 1 CCI CONECT OAH 1 CCJ CONECT OAI 1 CCK CONECT OAJ 1 CCL CONECT OAK 2 CBI HOAK CONECT OAL 2 CBJ HOAL CONECT CAM 3 CAO CAP HAM CONECT CAN 3 CAQ CAR HAN CONECT CAO 3 CAM CAS HAO CONECT CAP 3 CAM CAT HAP CONECT CAQ 3 CAN CAU HAQ CONECT CAR 3 CAN CAV HAR CONECT CAS 3 CAO CCO HAS CONECT CAT 3 CAP CCO HAT CONECT CAU 3 CAQ CCP HAU CONECT CAV 3 CAR CCP HAV CONECT CAW 3 CAX CCM HAW CONECT CAX 3 CAW CCN HAX CONECT CAY 3 CAZ CCM HAY CONECT CAZ 3 CAY CCN HAZ CONECT CBA 3 CCQ NDG HBAA CONECT CBB 3 CCR NDH HBB CONECT CBD 4 CAB CCV HBD HBDA CONECT CBE 4 CBG CBK HBE HBEA CONECT CBF 4 CBH CBL HBF HBFA CONECT CBG 4 CBE CBU HBG HBGA CONECT CBH 4 CBF CBV HBH HBHA CONECT CBI 4 OAK CCS HBI HBIA CONECT CBJ 4 OAL CCT HBJ HBJA CONECT CBK 4 CBE CCM HBK HBKA CONECT CBL 4 CBF CCN HBL HBLA CONECT CBM 4 CBO CCS HBM HBMA CONECT CBN 4 CBP CCT HBN HBNA CONECT CBO 4 CBM CCW HBO HBOA CONECT CBP 4 CBN CCX HBP HBPA CONECT CBQ 4 CBS CCW HBQ HBQA CONECT CBR 4 CBT CCX HBR HBRA CONECT CBS 4 CBQ CCY HBS HBSA CONECT CBT 4 CBR CCZ HBT HBTA CONECT CBU 4 CBG NDG HBU HBUA CONECT CBV 4 CBH NDH HBV HBVA CONECT NBW 2 NBY CCQ CONECT NBX 2 NBZ CCR CONECT NBY 2 NBW NDG CONECT NBZ 2 NBX NDH CONECT NCB 3 CAD CCV HNCB CONECT NCC 3 CCI CDA HNCC CONECT NCD 3 CCJ CDB HNCD CONECT NCE 3 C CDC HNCE CONECT NCF 3 CCH CDD HNCF CONECT CCH 3 OAF NCF CCV CONECT CCI 3 OAG NCC CCY CONECT CCJ 3 OAH NCD CCZ CONECT CCK 3 OAI CDC NDE CONECT CCL 3 OAJ CDD NDF CONECT CCM 3 CAW CAY CBK CONECT CCN 3 CAX CAZ CBL CONECT CCO 3 CAS CAT CDA CONECT CCP 3 CAU CAV CDB CONECT CCQ 3 CBA NBW CDA CONECT CCR 3 CBB NBX CDB CONECT CCS 4 CBI CBM CDC HCS CONECT CCT 4 CBJ CBN CDD HCT CONECT CCV 4 CBD NCB CCH HCV CONECT CCW 4 CBO CBQ NDE HCW CONECT CCX 4 CBP CBR NDF HCX CONECT CCY 4 CBS CCI NDE HCY CONECT CCZ 4 CBT CCJ NDF HCZ CONECT CDA 4 NCC CCO CCQ HDA CONECT CDB 4 NCD CCP CCR HDB CONECT CDC 4 NCE CCK CCS HDC CONECT CDD 4 NCF CCL CCT HDD CONECT NDE 3 CCK CCW CCY CONECT NDF 3 CCL CCX CCZ CONECT NDG 3 CBA CBU NBY CONECT NDH 3 CBB CBV NBZ CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBG 1 CBG CONECT HBGA 1 CBG CONECT HBH 1 CBH CONECT HBHA 1 CBH CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBQA 1 CBQ CONECT HBR 1 CBR CONECT HBRA 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HNCB 1 NCB CONECT HNCC 1 NCC CONECT HNCD 1 NCD CONECT HNCE 1 NCE CONECT HNCF 1 NCF CONECT HCS 1 CCS CONECT HCT 1 CCT CONECT HCV 1 CCV CONECT HCW 1 CCW CONECT HCX 1 CCX CONECT HCY 1 CCY CONECT HCZ 1 CCZ CONECT HDA 1 CDA CONECT HDB 1 CDB CONECT HDC 1 CDC CONECT HDD 1 CDD END HET 0O6 174 HETNAM 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylb HETNAM 2 0O6 is{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-pheny HETNAM 3 0O6 lmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methyl HETNAM 4 0O6 amino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]a HETNAM 5 0O6 zepine-3-carboxamide] FORMUL 0O6 C64 H88 N14 O8 RESIDUE 0O7 41 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 3 C6 C10 C25 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C24 CONECT N13 3 C12 C14 S15 CONECT C14 4 N13 H12 H13 H14 CONECT S15 4 N13 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C23 CONECT C19 3 C18 N20 H15 CONECT N20 3 C19 N22 H16 CONECT N22 2 N20 C23 CONECT C23 3 C18 N22 C24 CONECT C24 3 C12 C23 C25 CONECT C25 3 C9 C24 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 N20 CONECT H17 1 C25 END HET 0O7 41 HETNAM 0O7 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2 HETNAM 2 0O7 ,1]benzothiazine 4,4-dioxide FORMUL 0O7 C18 H17 N3 O2 S1 RESIDUE 0O8 84 CONECT O1 2 P1 H1 CONECT P1 4 O1 O2 O3 O4 CONECT O2 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 H21 H22 C11 CONECT O4 2 P1 C4 CONECT C4 4 O4 C5 C10 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 N1 H9 H10 CONECT N1 4 C6 C7 C8 C9 CONECT C7 4 N1 H11 H12 H13 CONECT C8 4 N1 H14 H15 H16 CONECT C9 4 N1 C10 H17 H18 CONECT C10 4 C4 C9 H19 H20 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C3 CONECT H22 1 C3 CONECT C11 4 C3 C12 H23 H24 CONECT C12 4 C11 C13 H25 H26 CONECT C13 4 C12 C14 H27 H28 CONECT C14 4 C13 C15 H29 H30 CONECT C15 4 C14 C16 H31 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 4 C16 C18 H35 H36 CONECT C18 4 C17 C19 H37 H38 CONECT C19 4 C18 C20 H39 H40 CONECT C20 4 C19 C21 H41 H42 CONECT C21 4 C20 C22 H43 H44 CONECT C22 4 C21 C23 H45 H46 CONECT C23 4 C22 C24 H47 H48 CONECT C24 4 C23 C25 H49 H50 CONECT C25 4 C24 H51 H52 H53 CONECT H23 1 C11 CONECT H24 1 C11 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H27 1 C13 CONECT H28 1 C13 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C15 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H36 1 C17 CONECT H37 1 C18 CONECT H38 1 C18 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C20 CONECT H42 1 C20 CONECT H43 1 C21 CONECT H44 1 C21 CONECT H45 1 C22 CONECT H46 1 C22 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C24 CONECT H50 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C25 END HET 0O8 84 HETSYN 0O8 PERIFOSINE HETNAM 0O8 (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen p HETNAM 2 0O8 hosphate FORMUL 0O8 C25 H53 N1 O4 P1 1+ RESIDUE 0O9 108 CONECT C5 4 C6 C4 O10 H1 CONECT C6 4 C5 C1 H2 H3 CONECT O7 2 C3 H4 CONECT O19 1 P16 CONECT P16 4 O19 O18 O17 O15 CONECT O18 2 P16 H5 CONECT O17 2 P16 C20 CONECT C20 4 O17 C21 H6 H7 CONECT C21 4 C20 O26 C22 H8 CONECT O26 2 C21 C27 CONECT C27 4 O26 H9 H10 H11 CONECT C22 4 C21 O23 H12 H13 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H14 H15 CONECT C25 4 C24 H16 H17 C7 CONECT O15 2 P16 C4 CONECT C4 4 C5 O15 C3 H19 CONECT C3 4 O7 C4 C2 H20 CONECT C2 4 C3 O8 C1 H21 CONECT O8 2 C2 H22 CONECT C1 4 C6 C2 O9 H23 CONECT O9 2 C1 H24 CONECT O10 2 C5 C11 CONECT C11 4 O10 C12 H25 H26 CONECT C12 4 C11 C14 C13 H27 CONECT C14 4 C12 H28 H29 H30 CONECT C13 4 C12 H31 H32 H33 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 O7 CONECT H5 1 O18 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H19 1 C4 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 O8 CONECT H23 1 C1 CONECT H24 1 O9 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C14 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C13 CONECT C7 4 C25 C8 H18 H34 CONECT C8 4 C7 C9 H35 H36 CONECT C9 4 C8 C10 H37 H38 CONECT C10 4 C9 C15 H39 H40 CONECT C15 4 C10 C16 H41 H42 CONECT C16 4 C15 C17 H43 H44 CONECT C17 4 C16 C18 H45 H46 CONECT C18 4 C17 C19 H47 H48 CONECT C19 4 C18 C23 H49 H50 CONECT C23 4 C19 C26 H51 H52 CONECT C26 4 C23 C28 H53 H54 CONECT C28 4 C26 C29 H55 H56 CONECT C29 4 C28 C30 H57 H58 CONECT C30 4 C29 C31 H59 H60 CONECT C31 4 C30 C32 H61 H62 CONECT C32 4 C31 H63 H64 H65 CONECT H18 1 C7 CONECT H34 1 C7 CONECT H35 1 C8 CONECT H36 1 C8 CONECT H37 1 C9 CONECT H38 1 C9 CONECT H39 1 C10 CONECT H40 1 C10 CONECT H41 1 C15 CONECT H42 1 C15 CONECT H43 1 C16 CONECT H44 1 C16 CONECT H45 1 C17 CONECT H46 1 C17 CONECT H47 1 C18 CONECT H48 1 C18 CONECT H49 1 C19 CONECT H50 1 C19 CONECT H51 1 C23 CONECT H52 1 C23 CONECT H53 1 C26 CONECT H54 1 C26 CONECT H55 1 C28 CONECT H56 1 C28 CONECT H57 1 C29 CONECT H58 1 C29 CONECT H59 1 C30 CONECT H60 1 C30 CONECT H61 1 C31 CONECT H62 1 C31 CONECT H63 1 C32 CONECT H64 1 C32 CONECT H65 1 C32 END HET 0O9 108 HETNAM 0O9 (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)- HETNAM 2 0O9 2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen HETNAM 3 0O9 (S)-phosphate FORMUL 0O9 C32 H65 O10 P1 RESIDUE 0OA 115 CONECT O15 2 P12 H1 CONECT P12 4 O15 O14 O13 O11 CONECT O14 1 P12 CONECT O13 2 P12 C16 CONECT C16 4 O13 C17 H2 H3 CONECT C17 4 C16 O22 C18 H4 CONECT O22 2 C17 C23 CONECT C23 4 O22 H5 H6 H7 CONECT C18 4 C17 O19 H8 H9 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 H10 H11 CONECT C21 4 C20 H12 H13 C13 CONECT O11 2 P12 C4 CONECT C4 4 O11 C3 C5 H15 CONECT C3 4 C4 O7 C2 H16 CONECT O7 2 C3 H17 CONECT C2 4 C3 O8 C1 H18 CONECT O8 2 C2 H19 CONECT C5 4 C4 C6 O10 H20 CONECT C6 4 C5 C1 H21 H22 CONECT C1 4 C2 C6 O9 H23 CONECT O9 2 C1 H24 CONECT O10 2 C5 C7 CONECT H1 1 O15 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C17 CONECT H5 1 C23 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 O7 CONECT H18 1 C2 CONECT H19 1 O8 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C6 CONECT H23 1 C1 CONECT H24 1 O9 CONECT C7 4 O10 C8 H14 H25 CONECT C13 4 C21 C14 H35 H36 CONECT C14 4 C13 C15 H37 H38 CONECT C15 4 C14 C19 H39 H40 CONECT C19 4 C15 C22 H41 H42 CONECT C22 4 C19 C24 H43 H44 CONECT C24 4 C22 C25 H45 H46 CONECT C25 4 C24 C26 H47 H48 CONECT C26 4 C25 C27 H49 H50 CONECT C27 4 C26 C28 H51 H52 CONECT C28 4 C27 C29 H53 H54 CONECT C29 4 C28 C30 H55 H56 CONECT C30 4 C29 C31 H57 H58 CONECT C31 4 C30 C32 H59 H60 CONECT C32 4 C31 C33 H61 H62 CONECT C33 4 C32 C34 H541 H551 CONECT C34 4 C33 H561 H571 H581 CONECT H35 1 C13 CONECT H36 1 C13 CONECT H37 1 C14 CONECT H38 1 C14 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C19 CONECT H42 1 C19 CONECT H43 1 C22 CONECT H44 1 C22 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C25 CONECT H48 1 C25 CONECT H49 1 C26 CONECT H50 1 C26 CONECT H51 1 C27 CONECT H52 1 C27 CONECT H53 1 C28 CONECT H54 1 C28 CONECT H55 1 C29 CONECT H56 1 C29 CONECT H57 1 C30 CONECT H58 1 C30 CONECT H59 1 C31 CONECT H60 1 C31 CONECT H61 1 C32 CONECT H62 1 C32 CONECT C8 4 C7 C9 C35 H591 CONECT C9 4 C8 C10 H601 H611 CONECT C10 4 C9 C11 H621 H63 CONECT C11 4 C10 C12 H64 H65 CONECT C12 4 C11 C35 H66 H67 CONECT C35 4 C8 C12 H68 H69 CONECT H14 1 C7 CONECT H25 1 C7 CONECT H541 1 C33 CONECT H551 1 C33 CONECT H561 1 C34 CONECT H571 1 C34 CONECT H581 1 C34 CONECT H591 1 C8 CONECT H601 1 C9 CONECT H611 1 C9 CONECT H621 1 C10 CONECT H63 1 C10 CONECT H64 1 C11 CONECT H65 1 C11 CONECT H66 1 C12 CONECT H67 1 C12 CONECT H68 1 C35 CONECT H69 1 C35 END HET 0OA 115 HETSYN 0OA phosphatidylinositol ether lipid analogue 24 (PIA24) HETNAM 0OA (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxy HETNAM 2 0OA cyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrog HETNAM 3 0OA en (S)-phosphate FORMUL 0OA C35 H69 O10 P1 RESIDUE 0OB 24 CONECT CAU 3 OAC CAM O1 CONECT OAC 1 CAU CONECT CAM 4 CAU CAN H2 H3 CONECT CAN 4 CAM CAW H4 H5 CONECT CAW 3 CAN CAK SAS CONECT CAK 3 CAW CAX H6 CONECT SAS 2 CAW CAY CONECT CAX 3 CAK CAY CAI CONECT CAY 3 SAS CAX CAJ CONECT CAJ 3 CAY CAH H7 CONECT CAH 3 CAJ CAG H8 CONECT CAG 3 CAH CAI H9 CONECT CAI 3 CAX CAG H10 CONECT H2 1 CAM CONECT H3 1 CAM CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAI CONECT O1 2 CAU H1 CONECT H1 1 O1 END HET 0OB 24 HETNAM 0OB 3-(1-benzothiophen-2-yl)propanoic acid FORMUL 0OB C11 H10 O2 S RESIDUE 0OC 20 CONECT CAA 4 NAJ H1 H2 H3 CONECT NAJ 3 CAA CAB SAK CONECT CAB 4 NAJ H4 H5 H6 CONECT SAK 4 NAJ OAC OAD CAI CONECT OAC 1 SAK CONECT OAD 1 SAK CONECT CAI 3 SAK CAF CAG CONECT CAF 3 CAI CAE H7 CONECT CAE 3 CAF SAH H8 CONECT SAH 2 CAE CAG CONECT CAG 3 CAI SAH H9 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAF CONECT H8 1 CAE CONECT H9 1 CAG END HET 0OC 20 HETNAM 0OC N,N-dimethylthiophene-3-sulfonamide FORMUL 0OC C6 H9 N1 O2 S2 RESIDUE 0OD 63 CONECT CL1 1 RH CONECT RH 8 CL1 C13 C14 C15 CONECT RH 8 C16 C17 CL2 CL3 CONECT C1 3 N1 O1 N2 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT S1 2 C3 C5 CONECT C2 4 N1 C3 C4 H2 CONECT N2 3 C1 C4 H3 CONECT O2 1 C10 CONECT C3 4 S1 C2 H4 H5 CONECT N3 3 C10 C11 H6 CONECT C4 4 C2 N2 C5 H7 CONECT C5 4 S1 C4 C6 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 3 O2 N3 C9 CONECT C11 4 N3 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 RH C12 C14 C17 CONECT C14 4 RH C13 C15 C18 CONECT C15 4 RH C14 C16 C19 CONECT C16 4 RH C15 C17 C20 CONECT C17 4 RH C13 C16 C21 CONECT C18 4 C14 H21 H22 H23 CONECT C19 4 C15 H24 H25 H26 CONECT C20 4 C16 H27 H28 H29 CONECT C21 4 C17 H30 H31 H32 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 N2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 N3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C21 CONECT CL2 1 RH CONECT CL3 1 RH END HET 0OD 63 HETSYN 0OD [Cp*(Biot-methylene)RhCl(H2O)2]+ HETNAM 0OD trichloro{(1,2,3,4,5-eta)-1,2,3,4-tetramethyl-5-[2-({5- HETNAM 2 0OD [(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4 HETNAM 3 0OD -yl]pentanoyl}amino)ethyl]cyclopentadienyl}rhodium(1+) FORMUL 0OD C21 H32 Cl3 N3 O2 Rh S RESIDUE 0OE 61 CONECT N1 3 N2 C5 H1 CONECT N2 2 N1 C3 CONECT C3 3 N2 C4 H2 CONECT C4 3 C3 C5 C12 CONECT C5 3 N1 C4 C6 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 CL CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C6 C10 H6 CONECT C12 3 C4 N13 N16 CONECT N13 3 C12 C14 C31 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 N16 C20 CONECT N16 2 C12 C15 CONECT C17 3 C14 C18 H7 CONECT C18 3 C17 C19 H8 CONECT C19 3 C18 C20 C21 CONECT C20 3 C15 C19 H9 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT C27 3 C24 O28 O29 CONECT O28 2 C27 H14 CONECT O29 1 C27 CONECT CL 1 C8 CONECT C31 4 N13 C32 H15 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 C35 C38 CONECT C35 3 N34 N36 H21 CONECT N36 2 C35 C37 CONECT C37 3 N36 C38 H22 CONECT C38 3 N34 C37 H23 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 O28 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C35 CONECT H22 1 C37 CONECT H23 1 C38 END HET 0OE 61 HETNAM 0OE 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imid HETNAM 2 0OE azol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid FORMUL 0OE C29 H23 Cl1 N6 O2 RESIDUE 0OF 60 CONECT C1 4 C2 C7 C26 H1 CONECT C2 3 C1 N3 O8 CONECT N3 3 C2 C4 C24 CONECT C4 3 N3 C5 C13 CONECT C5 3 C4 N6 C10 CONECT N6 3 C5 C7 C14 CONECT C7 3 C1 N6 O9 CONECT O8 1 C2 CONECT O9 1 C7 CONECT C10 3 C5 C11 H2 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H3 CONECT C13 3 C4 C12 H4 CONECT C14 3 N6 C15 C19 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C17 C19 H8 CONECT C19 3 C14 C18 H9 CONECT C20 4 C11 F21 F22 F23 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT C24 4 N3 C25 H10 H11 CONECT C25 4 C24 H12 H13 H14 CONECT C26 3 C1 C27 C31 CONECT C27 3 C26 C28 H15 CONECT C28 3 C27 C29 O32 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 C33 CONECT C31 3 C26 C30 H17 CONECT O32 2 C28 H18 CONECT C33 3 C30 C34 C38 CONECT C34 3 C33 N35 H19 CONECT N35 2 C34 C36 CONECT C36 3 N35 C37 H20 CONECT C37 3 C36 C38 H21 CONECT C38 3 C33 C37 H22 CONECT H1 1 C1 CONECT H2 1 C10 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 O32 CONECT H19 1 C34 CONECT H20 1 C36 CONECT H21 1 C37 CONECT H22 1 C38 END HET 0OF 60 HETNAM 0OF (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phe HETNAM 2 0OF nyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H HETNAM 3 0OF )-dione FORMUL 0OF C29 H22 F3 N3 O3 RESIDUE 0OG 65 CONECT C01 3 C02 N05 C27 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 N04 C21 CONECT N04 3 C03 N05 C06 CONECT N05 2 C01 N04 CONECT C06 3 N04 C07 C11 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 N12 CONECT C10 3 C09 C11 N14 CONECT C11 3 C06 C10 H4 CONECT N12 3 C09 C13 C29 CONECT C13 3 N12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C18 C38 CONECT C18 3 C17 C19 H6 CONECT C19 3 C18 C20 H7 CONECT C20 3 C15 C19 O37 CONECT C21 3 C03 C22 O25 CONECT C22 3 C21 C23 H8 CONECT C23 3 C22 C24 H9 CONECT C24 3 C23 O25 C26 CONECT O25 2 C21 C24 CONECT C26 4 C24 H10 H11 H12 CONECT C27 4 C01 C28 H13 H14 CONECT C28 4 C27 H15 H16 H17 CONECT C29 4 N12 C30 H18 H19 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 N32 H21 CONECT N32 3 C31 C33 H20 CONECT C33 3 N32 C34 O36 CONECT C34 3 C33 C35 H22 CONECT C35 3 C30 C34 H23 CONECT O36 1 C33 CONECT O37 2 C20 H24 CONECT C38 3 C17 O39 O40 CONECT O39 2 C38 H25 CONECT O40 1 C38 CONECT H1 1 C02 CONECT H2 1 C07 CONECT H3 1 C08 CONECT H4 1 C11 CONECT H5 1 C16 CONECT H6 1 C18 CONECT H7 1 C19 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H21 1 C31 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 O37 CONECT H25 1 O39 CONECT H20 1 N32 END HET 0OG 65 HETNAM 0OG 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1 HETNAM 2 0OG -[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazo HETNAM 3 0OG l-2-yl}-4-hydroxybenzoic acid FORMUL 0OG C30 H25 N5 O5 RESIDUE 0OH 49 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAB OAS CONECT OAG 1 PBC CONECT OAB 2 PBC H2 CONECT OAS 2 PBC PBE CONECT PBE 4 OAS OAI OAD OAT CONECT OAI 2 PBE H3 CONECT OAD 1 PBE CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAH OAC OAR CONECT OAH 2 PBD H4 CONECT OAC 1 PBD CONECT OAR 2 PBD CAL CONECT CAL 4 OAR CBB H5 H6 CONECT CBB 4 CAL CAZ CAN CAX CONECT CAZ 4 CBB CAN CAY H7 CONECT CAN 4 CBB CAZ H8 H9 CONECT CAX 4 CBB OAE CAM H10 CONECT OAE 2 CAX H11 CONECT CAM 4 CAX CAY H12 H13 CONECT CAY 4 CAZ CAM N9 H14 CONECT N9 3 CAY C8 C4 CONECT C8 3 N9 N7 H15 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAB CONECT H3 1 OAI CONECT H4 1 OAH CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAZ CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAX CONECT H11 1 OAE CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAY CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 END HET 0OH 49 HETNAM 0OH North-methanocarba-2'-deoxyadenosine triphosphate FORMUL 0OH C12 H18 N5 O11 P3 RESIDUE 0OI 21 CONECT O12 1 C03 CONECT C01 4 N02 H1 H2 H3 CONECT C03 3 O12 N02 N04 CONECT C05 3 C06 C10 N04 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C05 C09 F11 CONECT F11 1 C10 CONECT N02 3 C01 C03 H8 CONECT N04 3 C03 C05 H9 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 N02 CONECT H9 1 N04 END HET 0OI 21 HETNAM 0OI N-(2-fluorophenyl)-N'-methylurea FORMUL 0OI C8 H9 F1 N2 O1 RESIDUE 0OJ 49 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAB OAS CONECT OAG 2 PBC H2 CONECT OAB 1 PBC CONECT OAS 2 PBC PBE CONECT PBE 4 OAS OAI OAD OAT CONECT OAI 1 PBE CONECT OAD 2 PBE H3 CONECT OAT 2 PBE PBD CONECT PBD 4 OAT OAH OAC OAR CONECT OAH 1 PBD CONECT OAC 2 PBD H4 CONECT OAR 2 PBD CAL CONECT CAL 4 OAR CAY H5 H6 CONECT CAY 4 CAL CAZ CAX H7 CONECT CAZ 4 CAY CAN CBB H8 CONECT CAN 4 CAZ CBB H9 H10 CONECT CAX 4 CAY OAE CAM H11 CONECT OAE 2 CAX H12 CONECT CAM 4 CAX CBB H13 H14 CONECT CBB 4 CAZ CAN CAM N9 CONECT N9 3 CBB C8 C4 CONECT C8 3 N9 N7 H15 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAG CONECT H3 1 OAD CONECT H4 1 OAC CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAY CONECT H8 1 CAZ CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAX CONECT H12 1 OAE CONECT H13 1 CAM CONECT H14 1 CAM CONECT H15 1 C8 CONECT H16 1 C2 CONECT H17 1 N6 CONECT H18 1 N6 END HET 0OJ 49 HETNAM 0OJ South-methanocarba-2'-deoxyadenosine triphosphate FORMUL 0OJ C12 H18 N5 O11 P3 RESIDUE 0OK 27 CONECT CAG 3 CAC CAM H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAM H5 CONECT CAM 3 CAG CAH NAQ CONECT NAQ 3 CAM CAK CAN CONECT CAK 3 NAQ NAL H6 CONECT NAL 2 CAK CAO CONECT CAO 3 NAL CAI CAP CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE CAJ H9 CONECT CAJ 3 CAF CAP H10 CONECT CAP 3 CAO CAJ CAN CONECT CAN 3 NAQ CAP OAA CONECT OAA 1 CAN CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAJ END HET 0OK 27 HETNAM 0OK 3-phenylquinazolin-4(3H)-one FORMUL 0OK C14 H10 N2 O1 RESIDUE 0OL 29 CONECT CAJ 4 CAH NAN H1 H2 CONECT CAH 4 CAJ CAG H3 H4 CONECT CAG 4 CAH CAI H5 H6 CONECT CAI 4 CAG CAK H7 H8 CONECT CAK 4 CAI NAN H9 H10 CONECT NAN 3 CAJ CAK CAL CONECT CAL 3 NAN OAA CAM CONECT OAA 1 CAL CONECT CAM 3 CAL CAE CAF CONECT CAE 3 CAM CAC H11 CONECT CAC 3 CAE CAB H12 CONECT CAB 3 CAC CAD H13 CONECT CAD 3 CAB CAF H14 CONECT CAF 3 CAM CAD H15 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 CAB CONECT H14 1 CAD CONECT H15 1 CAF END HET 0OL 29 HETNAM 0OL phenyl(piperidin-1-yl)methanone FORMUL 0OL C12 H15 N1 O1 RESIDUE 0OM 27 CONECT CAG 3 CAC CAO H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAO H5 CONECT CAO 3 CAG CAH CAK CONECT CAK 4 CAO OAM H6 H7 CONECT OAM 2 CAK CAN CONECT CAN 3 OAM OAA CAP CONECT OAA 1 CAN CONECT CAP 3 CAN CAI CAJ CONECT CAI 3 CAP CAE H8 CONECT CAE 3 CAI CAF H9 CONECT CAF 3 CAE NAL H10 CONECT NAL 2 CAF CAJ CONECT CAJ 3 CAP NAL H11 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAI CONECT H9 1 CAE CONECT H10 1 CAF CONECT H11 1 CAJ END HET 0OM 27 HETSYN 0OM Benzyl nicotinate HETNAM 0OM benzyl pyridine-3-carboxylate FORMUL 0OM C13 H11 N1 O2 RESIDUE 0ON 25 CONECT CAG 3 CAC CAN H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAN H5 CONECT CAN 3 CAG CAH NAL CONECT NAL 3 CAN CAM H6 CONECT CAM 3 NAL OAA CAO CONECT OAA 1 CAM CONECT CAO 3 CAM CAI CAJ CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE NAK H9 CONECT NAK 2 CAF CAJ CONECT CAJ 3 CAO NAK H10 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 NAL CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAJ END HET 0ON 25 HETSYN 0ON N-phenylnicotinamide HETNAM 0ON N-phenylpyridine-3-carboxamide FORMUL 0ON C12 H10 N2 O1 RESIDUE 0OO 27 CONECT CAG 3 CAC CAN H1 CONECT CAC 3 CAG CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAH H4 CONECT CAH 3 CAD CAN H5 CONECT CAN 3 CAG CAH OAL CONECT OAL 2 CAN CAO CONECT CAO 3 OAL CAJ CAI CONECT CAJ 3 CAO CAM H6 CONECT CAI 3 CAO CAE H7 CONECT CAE 3 CAI CAF H8 CONECT CAF 3 CAE CAM H9 CONECT CAM 3 CAJ CAF CAK CONECT CAK 4 CAM OAA H10 H11 CONECT OAA 2 CAK H12 CONECT H1 1 CAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 OAA END HET 0OO 27 HETNAM 0OO (3-phenoxyphenyl)methanol FORMUL 0OO C13 H12 O2 RESIDUE 0OP 30 CONECT CAF 3 CAC CAN H1 CONECT CAC 3 CAF CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAG H4 CONECT CAG 3 CAD CAN H5 CONECT CAN 3 CAF CAG CAL CONECT CAL 4 CAN OAM H6 H7 CONECT OAM 2 CAL CAP CONECT CAP 3 OAM CAJ CAI CONECT CAJ 3 CAP CAO H8 CONECT CAI 3 CAP CAE H9 CONECT CAE 3 CAI CAH H10 CONECT CAH 3 CAE CAO H11 CONECT CAO 3 CAJ CAH CAK CONECT CAK 4 CAO OAA H12 H13 CONECT OAA 2 CAK H14 CONECT H1 1 CAF CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAG CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAE CONECT H11 1 CAH CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 OAA END HET 0OP 30 HETNAM 0OP [3-(benzyloxy)phenyl]methanol FORMUL 0OP C14 H14 O2 RESIDUE 0OQ 43 CONECT OAB 1 CAU CONECT CAU 3 OAB CAL NAY CONECT CAL 3 CAU CAF H1 CONECT CAF 3 CAL CAG H2 CONECT CAG 3 CAF CAT H3 CONECT CAT 3 CAG NAY CAW CONECT NAY 3 CAU CAT CAP CONECT CAP 4 NAY CAV H4 H5 CONECT CAV 4 CAP CAN CAM H6 CONECT CAN 4 CAV NAX H7 H8 CONECT CAM 4 CAV CAW H9 H10 CONECT CAW 4 CAT CAM CAO H11 CONECT CAO 4 CAW NAX H12 H13 CONECT NAX 3 CAN CAO CAQ CONECT CAQ 3 NAX OAA CAR CONECT OAA 1 CAQ CONECT CAR 3 CAQ CAH CAI CONECT CAH 3 CAR CAJ H14 CONECT CAJ 3 CAH CAS H15 CONECT CAS 3 CAJ CAZ CAK CONECT CAZ 4 CAS FAD FAE FAC CONECT FAD 1 CAZ CONECT FAE 1 CAZ CONECT FAC 1 CAZ CONECT CAK 3 CAS CAI H16 CONECT CAI 3 CAR CAK H17 CONECT H1 1 CAL CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAV CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAW CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H16 1 CAK CONECT H17 1 CAI END HET 0OQ 43 HETNAM 0OQ (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexa HETNAM 2 0OQ hydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one FORMUL 0OQ C19 H17 F3 N2 O2 RESIDUE 0OR 43 CONECT O19 2 P20 H1 CONECT P20 4 O19 O21 O22 O23 CONECT O21 1 P20 CONECT O22 2 P20 H2 CONECT O23 2 P20 P24 CONECT P24 4 O23 O25 O26 O27 CONECT O25 1 P24 CONECT O26 2 P24 H3 CONECT O27 2 P24 C28 CONECT C28 4 O27 C29 H4 H5 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H6 H7 H8 CONECT C31 4 C29 H9 H10 H11 CONECT C32 4 C29 O33 C34 H12 CONECT O33 2 C32 H13 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H14 CONECT C37 4 N36 C38 H15 H16 CONECT C38 4 C37 C39 H17 H18 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 H19 H20 CONECT H1 1 O19 CONECT H2 1 O22 CONECT H3 1 O26 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C30 CONECT H7 1 C30 CONECT H8 1 C30 CONECT H9 1 C31 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C32 CONECT H13 1 O33 CONECT H14 1 N36 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 N41 CONECT H20 1 N41 END HET 0OR 43 HETNAM 0OR N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosp HETNAM 2 0OR horyl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide FORMUL 0OR C9 H20 N2 O10 P2 RESIDUE 0OS 77 CONECT CBM 3 CAQ CBL O5 CONECT CAQ 3 CBM CBI H2 CONECT CBL 3 CBM CAN O4 CONECT CAN 3 CBL CAM H1 CONECT CAM 3 CAN CBI H5 CONECT CBI 3 CAQ CAM CAV CONECT CAV 4 CBI CAY H6 H7 CONECT CAY 4 CAV CBO H8 H9 CONECT CBO 4 CAY CBK OBD H10 CONECT CBK 3 CBO CAP CAL CONECT CAP 3 CBK CBJ H11 CONECT CAL 3 CBK CAJ H12 CONECT CAJ 3 CAL CAK H13 CONECT CAK 3 CAJ CBJ H14 CONECT CBJ 3 CAP CAK O1 CONECT OBD 2 CBO C CONECT C 3 OBD O CA CONECT O 1 C CONECT CA 4 C CB N H16 CONECT CB 4 CA CAT H17 H18 CONECT CAT 4 CB CAU H19 H20 CONECT CAU 4 CAT CAZ H21 H22 CONECT CAZ 4 CAU N H23 H24 CONECT N 3 CA CAZ S1 CONECT S1 4 N OAE OAF CBN CONECT OAE 1 S1 CONECT OAF 1 S1 CONECT CBN 3 S1 CAR CAS CONECT CAR 3 CBN CBG H27 CONECT CBG 3 CAR CL2 CAO CONECT CL2 1 CBG CONECT CAO 3 CBG CBH H28 CONECT CBH 3 CAO CL1 CAS CONECT CL1 1 CBH CONECT CAS 3 CBN CBH H29 CONECT H2 1 CAQ CONECT H5 1 CAM CONECT H6 1 CAV CONECT H7 1 CAV CONECT H8 1 CAY CONECT H9 1 CAY CONECT H10 1 CBO CONECT H11 1 CAP CONECT H12 1 CAL CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H16 1 CA CONECT H17 1 CB CONECT H18 1 CB CONECT H19 1 CAT CONECT H20 1 CAT CONECT H21 1 CAU CONECT H22 1 CAU CONECT H23 1 CAZ CONECT H24 1 CAZ CONECT H27 1 CAR CONECT H28 1 CAO CONECT H29 1 CAS CONECT O1 2 CBJ C2 CONECT C2 4 O1 H26 H30 C3 CONECT H26 1 C2 CONECT H30 1 C2 CONECT C3 3 C2 O2 O3 CONECT O2 2 C3 H33 CONECT H33 1 O2 CONECT O3 1 C3 CONECT O4 2 CBL C4 CONECT C4 4 O4 H3 H4 H15 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H15 1 C4 CONECT O5 2 CBM C5 CONECT C5 4 O5 H25 H31 H32 CONECT H1 1 CAN CONECT H25 1 C5 CONECT H31 1 C5 CONECT H32 1 C5 END HET 0OS 77 HETNAM 0OS {3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]pipe HETNAM 2 0OS ridin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl] HETNAM 3 0OS phenoxy}acetic acid FORMUL 0OS C31 H33 Cl2 N1 O9 S1 RESIDUE 0OT 51 CONECT CAA 4 CAL H1 H2 H3 CONECT CAL 4 CAA OAT H4 H5 CONECT OAT 2 CAL CAY CONECT CAY 3 OAT CAV CAX CONECT CAV 3 CAY BR2 CAI CONECT BR2 1 CAV CONECT CAI 3 CAV CAU H6 CONECT CAU 3 CAI BR1 CAJ CONECT BR1 1 CAU CONECT CAJ 3 CAU CAX H7 CONECT CAX 3 CAY CAJ CAP CONECT CAP 4 CAX NAQ H8 H9 CONECT NAQ 3 CAP CAN H10 CONECT CAN 4 NAQ CAM H12 H13 CONECT CAM 4 CAN CAO H14 H15 CONECT CAO 4 CAM NAR H16 H17 CONECT NAR 3 CAO CAW H18 CONECT CAW 3 NAR CAK NAS CONECT CAK 3 CAW CAZ H19 CONECT CAZ 3 CAK OAB CBB CONECT OAB 1 CAZ CONECT CBB 3 CAZ CAH CBA CONECT CAH 3 CBB CAF H21 CONECT CAF 3 CAH CAE H22 CONECT CAE 3 CAF CAG H23 CONECT CAG 3 CAE CBA H24 CONECT CBA 3 CBB CAG NAS CONECT NAS 3 CAW CBA H11 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 NAQ CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAR CONECT H19 1 CAK CONECT H21 1 CAH CONECT H22 1 CAF CONECT H23 1 CAE CONECT H24 1 CAG CONECT H11 1 NAS END HET 0OT 51 HETNAM 0OT 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)q HETNAM 2 0OT uinolin-4(1H)-one FORMUL 0OT C21 H23 Br2 N3 O2 RESIDUE 0OU 44 CONECT CAI 3 CAS CAU H1 CONECT CAS 3 CAI CL1 CAH CONECT CL1 1 CAS CONECT CAH 3 CAS CAT H2 CONECT CAT 3 CAH CL2 CAJ CONECT CL2 1 CAT CONECT CAJ 3 CAT CAU H3 CONECT CAU 3 CAI CAJ CAO CONECT CAO 4 CAU NAP H4 H5 CONECT NAP 3 CAO CAM H6 CONECT CAM 4 NAP CAL H8 H9 CONECT CAL 4 CAM CAN H10 H11 CONECT CAN 4 CAL NAQ H12 H13 CONECT NAQ 3 CAN CAV H14 CONECT CAV 3 NAQ CAK NAR CONECT CAK 3 CAV CAW H15 CONECT CAW 3 CAK OAA CAY CONECT OAA 1 CAW CONECT CAY 3 CAW CAG CAX CONECT CAG 3 CAY CAE H17 CONECT CAE 3 CAG CAD H18 CONECT CAD 3 CAE CAF H19 CONECT CAF 3 CAD CAX H20 CONECT CAX 3 CAY CAF NAR CONECT NAR 3 CAV CAX H7 CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAJ CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAP CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 NAQ CONECT H15 1 CAK CONECT H17 1 CAG CONECT H18 1 CAE CONECT H19 1 CAD CONECT H20 1 CAF CONECT H7 1 NAR END HET 0OU 44 HETNAM 0OU 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin- HETNAM 2 0OU 4(1H)-one FORMUL 0OU C19 H19 Cl2 N3 O1 RESIDUE 0OV 42 CONECT C24 3 C15 N20 N25 CONECT C22 2 C21 N23 CONECT C21 4 C22 N20 H1 H2 CONECT C18 3 C16 C19 H3 CONECT C16 3 C18 C15 O17 CONECT C15 3 C24 C16 C13 CONECT C6 4 C5 C7 H4 H5 CONECT C4 4 C2 C5 H6 H7 CONECT C2 4 C4 C1 C8 H8 CONECT C1 4 C2 H9 H10 H11 CONECT C11 3 O10 N12 N25 CONECT C5 4 C6 C4 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C2 C7 O10 H16 CONECT O10 2 C11 C8 CONECT N12 2 C11 C13 CONECT C13 3 C15 N12 N14 CONECT N14 3 C13 H17 H18 CONECT O17 1 C16 CONECT C19 3 C18 N20 H19 CONECT N20 3 C24 C21 C19 CONECT N23 1 C22 CONECT N25 2 C24 C11 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C18 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 N14 CONECT H18 1 N14 CONECT H19 1 C19 END HET 0OV 42 HETNAM 0OV [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrid HETNAM 2 0OV o[2,3-d]pyrimidin-8(5H)-yl]acetonitrile FORMUL 0OV C16 H19 N5 O2 RESIDUE 0OW 45 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 C4 O3 CONECT C4 3 C2 C5 C16 CONECT C5 3 C4 N6 N7 CONECT C10 4 C11 C14 O9 H3 CONECT C11 4 C10 C12 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 4 C10 C13 H10 H11 CONECT O3 1 C2 CONECT N6 3 C5 H12 H13 CONECT N7 2 C5 C8 CONECT C8 3 N7 O9 N15 CONECT O9 2 C10 C8 CONECT N15 2 C8 C16 CONECT C16 3 C4 N15 O17 CONECT O17 2 C16 C18 CONECT C18 4 O17 C20 C23 H14 CONECT C20 4 C18 C21 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 C23 H19 H20 CONECT C23 4 C18 C22 O25 H21 CONECT O25 2 C23 H22 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N6 CONECT H13 1 N6 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 O25 END HET 0OW 45 HETNAM 0OW 4-amino-2-(cyclopentyloxy)-6-{[(1R,2S)-2-hydroxycyclope HETNAM 2 0OW ntyl]oxy}pyrimidine-5-carboxamide FORMUL 0OW C15 H22 N4 O4 RESIDUE 0OX 30 CONECT C2 3 C4 N1 O3 CONECT C4 3 C2 C5 C15 CONECT C5 3 C4 N6 H1 CONECT C10 4 C11 C9 H2 H3 CONECT C11 4 C10 C12 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C13 4 C12 C9 H8 H9 CONECT N1 3 C2 H10 H11 CONECT O3 1 C2 CONECT N6 2 C5 C7 CONECT C7 3 N6 O8 N14 CONECT O8 2 C7 C9 CONECT C9 4 C10 C13 O8 H12 CONECT N14 2 C7 C15 CONECT C15 3 C4 N14 N16 CONECT N16 3 C15 H13 H14 CONECT H1 1 C5 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 N1 CONECT H11 1 N1 CONECT H12 1 C9 CONECT H13 1 N16 CONECT H14 1 N16 END HET 0OX 30 HETNAM 0OX 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide FORMUL 0OX C10 H14 N4 O2 RESIDUE 0OY 28 CONECT O1 1 C1 CONECT C1 3 O1 N C2 CONECT N 3 C1 C11 C8 CONECT C11 4 N C10 H1 H2 CONECT C10 4 C11 O3 H3 H4 CONECT O3 2 C10 C9 CONECT C9 4 O3 C8 H5 H6 CONECT C8 4 N C9 H7 H8 CONECT C2 3 C1 C7 C3 CONECT C7 3 C2 C6 H9 CONECT C6 3 C7 C5 H10 CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 H11 CONECT C4 3 C5 C3 H12 CONECT C3 3 C2 C4 H13 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 O2 CONECT H12 1 C4 CONECT H13 1 C3 END HET 0OY 28 HETNAM 0OY (4-hydroxyphenyl)(morpholin-4-yl)methanone FORMUL 0OY C11 H13 N1 O3 RESIDUE 0P0 38 CONECT N 4 CA H H2 H3 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 N1 CONECT OE1 1 CD CONECT OXT 2 C HXT CONECT N1 3 CD CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 SG HB21 HB31 CONECT SG 2 CB1 HG CONECT N2 3 C1 CA2 H4 CONECT CA2 4 N2 C2 HA2 HA3 CONECT C2 3 CA2 O2 OXT1 CONECT O2 1 C2 CONECT OXT1 2 C2 HXT1 CONECT H 1 N CONECT H2 1 N CONECT H3 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HXT 1 OXT CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 SG CONECT H4 1 N2 CONECT HA2 1 CA2 CONECT HA3 1 CA2 CONECT HXT1 1 OXT1 END HET 0P0 38 HETSYN 0P0 glutathione HETNAM 0P0 N-[(4R)-4-ammonio-4-carboxybutanoyl]-L-cysteinylglycine FORMUL 0P0 C10 H18 N3 O6 S1 1+ RESIDUE 0P1 82 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 N2 CONECT O3 1 C9 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT CA2 4 CB2 N2 P HA2 CONECT CB2 4 CA2 CG HB12 HB22 CONECT CG 4 CB2 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA2 HN2 CONECT P 4 CA2 O11 O21 OP CONECT O11 1 P CONECT O21 2 P HO2 CONECT CA3 4 CB3 CC OP HA3 CONECT CB3 4 CA3 CG1 HB13 HB23 CONECT CG1 3 CB3 CD11 CD21 CONECT CD11 3 CG1 CE1 HD1 CONECT CD21 3 CG1 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CC 3 CA3 OS O4 CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA3 CONECT OS 2 CC CS CONECT O4 1 CC CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA2 1 CA2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN2 1 N2 CONECT HO2 1 O21 CONECT HA3 1 CA3 CONECT HB13 1 CB3 CONECT HB23 1 CB3 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET 0P1 82 HETSYN 0P1 Cbz-Ala-Ala-Leu(P)-(O)-Phe-OMe HETNAM 0P1 N-[(benzyloxy)carbonyl]-L-alanyl-N-{(1S)-1-[(R)-[(1R)-1 HETNAM 2 0P1 -benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-me HETNAM 3 0P1 thylbutyl }-L-alaninamide FORMUL 0P1 C29 H40 N3 O9 P1 RESIDUE 0P2 49 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 HN2 CONECT CA1 4 N1 CB1 B HA1 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 CD1 HG11 HG12 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT B 3 CA1 O11 O21 CONECT O11 2 B HO1 CONECT O21 2 B HO2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HO1 1 O11 CONECT HO2 1 O21 END HET 0P2 49 HETSYN 0P2 ZAIB HETNAM 0P2 N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboran HETNAM 2 0P2 yl)-2-methylbutyl]-L-alaninamide FORMUL 0P2 C16 H25 B N2 O5 RESIDUE 0P4 41 CONECT CAH 3 CAR CAT H1 CONECT CAR 3 CAH CL1 CAG CONECT CL1 1 CAR CONECT CAG 3 CAR CAS H2 CONECT CAS 3 CAG CL2 CAI CONECT CL2 1 CAS CONECT CAI 3 CAS CAT H3 CONECT CAT 3 CAH CAI CAM CONECT CAM 4 CAT NAO H4 H5 CONECT NAO 3 CAM CAK H6 CONECT CAK 4 NAO CAJ H8 H9 CONECT CAJ 4 CAK CAL H10 H11 CONECT CAL 4 CAJ NAP H12 H13 CONECT NAP 3 CAL CAU H14 CONECT CAU 3 NAP NAQ NAN CONECT NAQ 3 CAU CAW H15 CONECT CAW 3 NAQ CAF CAV CONECT CAF 3 CAW CAD H16 CONECT CAD 3 CAF CAC H17 CONECT CAC 3 CAD CAE H18 CONECT CAE 3 CAC CAV H19 CONECT CAV 3 CAW CAE NAN CONECT NAN 2 CAU CAV CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAI CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 NAO CONECT H8 1 CAK CONECT H9 1 CAK CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAP CONECT H15 1 NAQ CONECT H16 1 CAF CONECT H17 1 CAD CONECT H18 1 CAC CONECT H19 1 CAE END HET 0P4 41 HETNAM 0P4 N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane HETNAM 2 0P4 -1,3-diamine FORMUL 0P4 C17 H18 Cl2 N4 RESIDUE 0P5 56 CONECT CL1 1 CAY CONECT CAY 3 CL1 CAJ CBD CONECT CAJ 3 CAY CAZ H1 CONECT CAZ 3 CAJ OAV CAF CONECT OAV 2 CAZ CAA CONECT CAA 4 OAV H2 H3 H4 CONECT CAF 3 CAZ CAG H5 CONECT CAG 3 CAF CBD H6 CONECT CBD 3 CAY CAG OAW CONECT OAW 2 CBD C4 CONECT C4 3 OAW C5 N3 CONECT C5 3 C4 C6 H7 CONECT N3 2 C4 C2 CONECT C2 3 N3 N N1 CONECT N 3 C2 CA CAM CONECT CA 4 N C H8 H9 CONECT CAM 4 N CAL H10 H11 CONECT CAL 4 CAM NAS H12 H13 CONECT NAS 3 CAL C H14 CONECT C 3 CA NAS O CONECT O 1 C CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAT CONECT NAT 3 C6 CAN H15 CONECT CAN 4 NAT CBC H16 H17 CONECT CBC 3 CAN NAU NAR CONECT NAU 3 CBC CBG H18 CONECT CBG 3 NAU CAI CBF CONECT CAI 3 CBG CAE H19 CONECT CAE 3 CAI CAD H20 CONECT CAD 3 CAE CAH H21 CONECT CAH 3 CAD CBF H22 CONECT CBF 3 CBG CAH NAR CONECT NAR 2 CBC CBF CONECT H1 1 CAJ CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 C5 CONECT H8 1 CA CONECT H9 1 CA CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAS CONECT H15 1 NAT CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 NAU CONECT H19 1 CAI CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAH END HET 0P5 56 HETNAM 0P5 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4- HETNAM 2 0P5 methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one FORMUL 0P5 C23 H22 Cl1 N7 O3 RESIDUE 0P6 20 CONECT CAE 3 CAG CAI H1 CONECT CAG 3 CAE CAK H2 CONECT CAK 3 CAG CAF CAL CONECT CAF 3 CAK CAC H3 CONECT CAC 3 CAF CAD H4 CONECT CAD 3 CAC CAJ H5 CONECT CAJ 3 CAD OAB CAL CONECT OAB 2 CAJ H6 CONECT CAL 3 CAK CAJ NAH CONECT NAH 2 CAL CAI CONECT CAI 3 CAE NAH NAA CONECT NAA 3 CAI H7 H8 CONECT H1 1 CAE CONECT H2 1 CAG CONECT H3 1 CAF CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 OAB CONECT H7 1 NAA CONECT H8 1 NAA END HET 0P6 20 HETNAM 0P6 2-aminoquinolin-8-ol FORMUL 0P6 C9 H8 N2 O1 RESIDUE 0P8 48 CONECT CAA 4 OAS H1 H2 H3 CONECT OAS 2 CAA CAX CONECT CAX 3 OAS CAU CAW CONECT CAU 3 CAX BR1 CAI CONECT BR1 1 CAU CONECT CAI 3 CAU CAT H4 CONECT CAT 3 CAI BR2 CAJ CONECT BR2 1 CAT CONECT CAJ 3 CAT CAW H5 CONECT CAW 3 CAX CAJ CAO CONECT CAO 4 CAW NAP H6 H7 CONECT NAP 3 CAO CAM H8 CONECT CAM 4 NAP CAL H10 H11 CONECT CAL 4 CAM CAN H12 H13 CONECT CAN 4 CAL NAQ H14 H15 CONECT NAQ 3 CAN CAV H16 CONECT CAV 3 NAQ CAK NAR CONECT CAK 3 CAV CAY H17 CONECT CAY 3 CAK OAB CBA CONECT OAB 1 CAY CONECT CBA 3 CAY CAH CAZ CONECT CAH 3 CBA CAF H19 CONECT CAF 3 CAH CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CAE CAZ H22 CONECT CAZ 3 CBA CAG NAR CONECT NAR 3 CAV CAZ H9 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 NAP CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 NAQ CONECT H17 1 CAK CONECT H19 1 CAH CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG CONECT H9 1 NAR END HET 0P8 48 HETNAM 0P8 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino) HETNAM 2 0P8 quinolin-4(1H)-one FORMUL 0P8 C20 H21 Br2 N3 O2 RESIDUE 0PA 21 CONECT O2 1 C1 CONECT C1 3 O2 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 C7 H3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C3 C6 H7 H7A CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 END HET 0PA 21 HETNAM 0PA cyclopentylacetic acid FORMUL 0PA C7 H12 O2 RESIDUE 0PC 51 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 3 CA1 O3 CM CONECT O3 1 C9 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT CM 4 C9 CL1 HM1 HM2 CONECT CL1 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0PC 51 HETSYN 0PC ZPACK HETNAM 0PC Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-chloro-1-methyl- HETNAM 2 0PC 2-oxopropyl]-L-phenylalaninamide FORMUL 0PC C21 H23 Cl N2 O4 RESIDUE 0PF 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H8 CONECT C8 3 C3 C7 H9 CONECT C9 3 C6 C10 C26 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 N13 C25 CONECT N13 3 C12 C14 S15 CONECT C14 4 N13 H12 H13 H14 CONECT S15 4 N13 O16 O17 C18 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 S15 C19 C24 CONECT C19 3 C18 N20 H15 CONECT N20 2 C19 N21 CONECT N21 3 N20 C22 C24 CONECT C22 4 N21 C23 H16 H17 CONECT C23 4 C22 H18 H19 H20 CONECT C24 3 C18 N21 C25 CONECT C25 3 C12 C24 C26 CONECT C26 3 C9 C25 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C19 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C26 END HET 0PF 47 HETNAM 0PF 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[ HETNAM 2 0PF 4,3-c][2,1]benzothiazine 4,4-dioxide FORMUL 0PF C20 H21 N3 O2 S1 RESIDUE 0PI 65 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 C HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O11 O21 OS CONECT O11 1 P CONECT O21 2 P HO2 CONECT OS 2 P CA CONECT CA 4 OS C9 CB HA CONECT C9 3 CA O N1 CONECT O 1 C9 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C9 CA1 H CONECT CA1 4 N1 CC CB1 HA1 CONECT CC 3 CA1 O3 OXT CONECT O3 1 CC CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OXT 2 CC HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT HO2 1 O21 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT HXT 1 OXT END HET 0PI 65 HETSYN 0PI ZGP(O)LL HETNAM 0PI N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9 HETNAM 2 0PI -phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine FORMUL 0PI C21 H33 N2 O8 P1 RESIDUE 0PJ 66 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 C HN2 CONECT C 4 N P H1 H2 CONECT P 4 C O11 O21 N1 CONECT O11 1 P CONECT O21 2 P HO2 CONECT N1 3 P CA H CONECT CA 4 N1 C9 CB HA CONECT C9 3 CA O N2 CONECT O 1 C9 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C9 CA1 H3 CONECT CA1 4 N2 CC CB1 HA1 CONECT CC 3 CA1 O3 OXT CONECT O3 1 CC CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT OXT 2 CC HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT H1 1 C CONECT H2 1 C CONECT HO2 1 O21 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H3 1 N2 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT HXT 1 OXT END HET 0PJ 66 HETSYN 0PJ ZGPLL HETNAM 0PJ N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 0PJ sphoryl]-L-leucyl-L-leucine FORMUL 0PJ C21 H34 N3 O7 P1 RESIDUE 0PK 70 CONECT C1 3 O1 O2 N CONECT O1 1 C1 CONECT O2 2 C1 C2 CONECT C2 4 O2 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H41 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 C6 C8 H71 CONECT C8 3 C3 C7 H81 CONECT N 3 C1 CA HN2 CONECT CA 4 N P CB HA CONECT P 4 CA O1P O2P N1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 P CA1 H CONECT CA1 4 N1 C CB1 HA1 CONECT C 3 CA1 O N2 CONECT O 1 C CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 4 CB1 CD11 CD21 HG CONECT CD11 4 CG1 HD11 HD12 HD13 CONECT CD21 4 CG1 HD21 HD22 HD23 CONECT N2 3 C CA2 H1 CONECT CA2 4 N2 C9 CB2 HA2 CONECT C9 3 CA2 O3 OXT CONECT O3 1 C9 CONECT CB2 4 CA2 HB11 HB22 HB31 CONECT OXT 2 C9 HXT CONECT H21 1 C2 CONECT H22 1 C2 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H71 1 C7 CONECT H81 1 C8 CONECT HN2 1 N CONECT HA 1 CA CONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD21 1 CD21 CONECT HD22 1 CD21 CONECT HD23 1 CD21 CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB11 1 CB2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HXT 1 OXT END HET 0PK 70 HETSYN 0PK ZFPLA HETNAM 0PK N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenyleth HETNAM 2 0PK yl](hydroxy)phosphoryl]-L-leucyl-L-alanine FORMUL 0PK C25 H34 N3 O7 P1 RESIDUE 0PL 57 CONECT C1 4 N2 H1 H1A H1B CONECT N2 3 C1 C3 S27 CONECT C3 4 N2 C4 H3 H3A CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 CL1 CONECT CL1 1 C9 CONECT C11 4 C6 C13 C17 H11 CONECT C13 4 C11 C14 H13 H13A CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 HO16 CONECT C17 3 C11 C18 C26 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 N21 C25 CONECT N21 3 C20 C22 N23 CONECT C22 4 N21 H22 H22A H22B CONECT N23 2 N21 N24 CONECT N24 2 N23 C25 CONECT C25 3 C20 N24 C26 CONECT C26 3 C17 C25 H26 CONECT S27 4 N2 O28 O29 C30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT C30 3 S27 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 H35 CONECT H11 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H26 1 C26 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HO16 1 O16 END HET 0PL 57 HETNAM 0PL (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl HETNAM 2 0PL ]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propano HETNAM 3 0PL ic acid FORMUL 0PL C24 H23 Cl1 N4 O4 S1 RESIDUE 0PO 104 CONECT C 3 O1 C2 N CONECT O1 1 C CONECT N1 2 C2 C10 CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 H4 CONECT C5 3 C6 C9 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C10 H8 CONECT C9 3 C4 C5 C10 CONECT C10 3 N1 C8 C9 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O N2 CONECT O 1 C1 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 CC CB1 HA1 CONECT CC 4 CA1 OXT CM HC CONECT OXT 2 CC HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 CC N11 HM1 HM2 CONECT N11 3 CM C21 C61 CONECT C21 4 N11 C31 CD H2 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 S H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT CD 3 C21 O2 N3 CONECT O2 1 CD CONECT N12 2 C22 C62 CONECT C22 3 N12 C32 H21 CONECT C32 3 C22 C42 CE CONECT C42 3 C32 C52 H42 CONECT C52 3 C42 C62 H53 CONECT C62 3 N12 C52 H63 CONECT CE 4 C32 S H11 H2A CONECT S 2 C41 CE CONECT N3 3 CD C1' HN CONECT C1' 4 N3 C2' C3' C4' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT C4' 4 C1' H4'1 H4'2 H4'3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HC 1 CC CONECT HOR 1 OXT CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H21 1 C22 CONECT H42 1 C42 CONECT H53 1 C52 CONECT H63 1 C62 CONECT H11 1 CE CONECT H2A 1 CE CONECT HN 1 N3 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H4'3 1 C4' END HET 0PO 104 HETNAM 0PO N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylca HETNAM 2 0PO rbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl HETNAM 3 0PO }-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2 HETNAM 4 0PO -carboxamide FORMUL 0PO C41 H52 N6 O4 S1 RESIDUE 0PP 99 CONECT C 3 O C2 N CONECT O 1 C CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 N1 C8 C4A CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 C9 CB1 HA1 CONECT C9 4 CA1 OXT CM HC CONECT OXT 2 C9 HOR CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C9 N' HM2 HM3 CONECT N' 3 CM C' HN'2 CONECT C' 3 N' O' C2' CONECT O' 1 C' CONECT C2' 4 C' CT1 C1' H2' CONECT CT1 4 C2' CT2 CT3 CT4 CONECT CT2 4 CT1 HT21 HT22 HT23 CONECT CT3 4 CT1 HT31 HT32 HT33 CONECT CT4 4 CT1 HT41 HT42 HT43 CONECT C1' 4 C2' CC H1'1 H1'2 CONECT CC 3 C1' O2 N3 CONECT O2 1 CC CONECT N3 3 CC C31 HN CONECT C31 4 N3 C41 C21 H31 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 H51 H52 H53 CONECT C21 4 C31 C11 H21 H22 CONECT C11 4 C21 H11 H12 H13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HC 1 C9 CONECT HOR 1 OXT CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN'2 1 N' CONECT H2' 1 C2' CONECT HT21 1 CT2 CONECT HT22 1 CT2 CONECT HT23 1 CT2 CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HN 1 N3 CONECT H31 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H53 1 C51 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 END HET 0PP 99 HETNAM 0PP (2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2- HETNAM 2 0PP hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threon HETNAM 3 0PP yl]amino}butyl]butanediamide FORMUL 0PP C37 H51 N5 O6 RESIDUE 0PQ 66 CONECT N 3 C20 HN1 HN2 CONECT C20 4 N P CB HA CONECT P 4 C20 O1P O2P CM CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB 4 C20 CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 P CA1 HM1 HM2 CONECT CA1 4 CM CB1 C21 HA1 CONECT CB1 4 CA1 CG1 HB11 HB21 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT C21 3 CA1 O7 N1 CONECT O7 1 C21 CONECT N1 3 C21 CA H CONECT CA 4 N1 C CB2 HA2 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB2 4 CA CG2 HB22 HB3 CONECT CG2 3 CB2 CD12 CD22 CONECT CD12 3 CG2 CE12 HD12 CONECT CD22 3 CG2 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE22 CONECT CZ2 3 CE12 CE22 HZ2 CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 C20 CONECT HOP2 1 O2P CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H 1 N1 CONECT HA2 1 CA CONECT HB22 1 CB2 CONECT HB3 1 CB2 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE22 1 CE22 CONECT HZ2 1 CZ2 CONECT HXT 1 OXT END HET 0PQ 66 HETNAM 0PQ N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)pho HETNAM 2 0PQ sphoryl]-2-benzylpropanoyl}-L-phenylalanine FORMUL 0PQ C27 H31 N2 O5 P1 RESIDUE 0PR 49 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H4A HA1 CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4P H5A1 H5A2 CONECT O4P 2 C5A P CONECT P 4 O4P O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C4A CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT HO3 1 O3 CONECT H4A 1 C4A CONECT H6 1 C6 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT CONECT HA1 1 C4A END HET 0PR 49 HETSYN 0PR PHOSPHO-5'-PYRIDOXYL TYROSINE HETNAM 0PR N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 0PR 4-yl}methyl)-L-tyrosine FORMUL 0PR C17 H21 N2 O8 P1 RESIDUE 0PX 95 CONECT O 1 C CONECT C 3 O C2 N CONECT N1 2 C2 C8A CONECT C2 3 C N1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 N1 C4A C8 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N2 CONECT O1 1 C1 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT N2 3 C1 CA1 H1 CONECT CA1 4 N2 CB1 CH HA1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 CE1 HD12 HD13 CONECT CD2 4 CG1 CE2 HD23 HD24 CONECT CE1 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD2 CZ HE23 HE22 CONECT CZ 4 CE1 CE2 HZ2 HZ3 CONECT CH 4 CA1 OH CB11 HH CONECT OH 2 CH HO CONECT CB11 4 CH CA' HB11 HB12 CONECT CA' 4 CB11 CB' C9 HA' CONECT CB' 4 CA' CG11 CG2 HB' CONECT CG11 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT C9 3 CA' O2 N3 CONECT O2 1 C9 CONECT N3 3 C9 C11 HN2 CONECT C11 4 N3 C21 H11 H12 CONECT C21 4 C11 C31 C41 C51 CONECT C31 4 C21 H31 H32 H33 CONECT C41 4 C21 H41 H42 H43 CONECT C51 4 C21 H51 H52 H53 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD2 CONECT HD24 1 CD2 CONECT HE12 1 CE1 CONECT HE13 1 CE1 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB11 1 CB11 CONECT HB12 1 CB11 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H53 1 C51 END HET 0PX 95 HETSYN 0PX U92163 HETNAM 0PX N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylp HETNAM 2 0PX ropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinoli HETNAM 3 0PX n-2-ylcar bonyl)-L-aspartamide FORMUL 0PX C34 H51 N5 O5 RESIDUE 0PY 11 CONECT C5 3 N1 C4 H5 CONECT N1 2 C5 C1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 N1 C2 H1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 0PY 11 HETSYN 0PY Azabenzene; Azine HETNAM 0PY pyridine FORMUL 0PY C5 H5 N RESIDUE 0PZ 19 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C5 H8 H9 CONECT C5 4 C4 O C6 H10 CONECT O 2 C5 C6 CONECT C6 4 C5 O H11 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 END HET 0PZ 19 HETNAM 0PZ (2R)-2-butyloxirane FORMUL 0PZ C6 H12 O1 RESIDUE 0Q1 42 CONECT CAU 4 CAT H1 H2 H3 CONECT CAT 3 CAU OAV CAC CONECT OAV 2 CAT NAW CONECT NAW 2 OAV CAB CONECT CAB 3 NAW CAA CAC CONECT CAA 4 CAB H4 H5 H6 CONECT CAC 3 CAT CAB CAD CONECT CAD 3 CAC CAR CAE CONECT CAR 3 CAD CAQ H7 CONECT CAQ 3 CAR CAG CAJ CONECT CAE 3 CAD CAF H8 CONECT CAF 3 CAE CAG H9 CONECT CAG 3 CAQ CAF CAH CONECT CAH 4 CAG CAI H10 H11 CONECT CAI 4 CAH CAJ H12 H13 CONECT CAJ 4 CAQ CAI OAS CAK CONECT OAS 2 CAJ H14 CONECT CAK 3 CAJ CAL CAP CONECT CAL 3 CAK CAM H15 CONECT CAM 3 CAL CAN H16 CONECT CAN 3 CAM CAO H17 CONECT CAO 3 CAN CAP H18 CONECT CAP 3 CAK CAO H19 CONECT H1 1 CAU CONECT H2 1 CAU CONECT H3 1 CAU CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAR CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAI CONECT H14 1 OAS CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAP END HET 0Q1 42 HETNAM 0Q1 (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihy HETNAM 2 0Q1 dro-1H-inden-1-ol FORMUL 0Q1 C20 H19 N1 O2 RESIDUE 0Q2 38 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 N10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H4 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N22 CONECT C8 3 C7 C9 C20 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C13 C18 H6 CONECT C13 4 C11 C14 H7 H8 CONECT C14 4 C13 C15 H9 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 C18 O19 H13 CONECT C18 4 C11 C16 H14 H15 CONECT O19 2 C16 H16 CONECT C20 4 C8 C21 H17 H5 CONECT C21 3 C20 N22 H18 CONECT N22 2 C7 C21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 O19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H5 1 C20 END HET 0Q2 38 HETNAM 0Q2 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin- HETNAM 2 0Q2 1(8H)-yl)cyclohexanol FORMUL 0Q2 C15 H18 N4 O1 RESIDUE 0Q4 129 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C1 CA2 HN2 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 N3 HC1 HC2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 4 CB2 CD1 CD2 HG CONECT CD1 4 CG3 HD11 HD12 HD13 CONECT CD2 4 CG3 HD21 HD22 HD23 CONECT N3 3 C2 CA3 H3 CONECT CA3 4 N3 C3 CB3 HA3 CONECT C3 3 CA3 O2 N4 CONECT O2 1 C3 CONECT CB3 4 CA3 CG4 HB22 HB31 CONECT CG4 3 CB3 CD11 CD21 CONECT CD11 3 CG4 CE1 HD1 CONECT CD21 3 CG4 CE2 HD24 CONECT CE1 3 CD11 CZ1 HE1 CONECT CE2 3 CD21 CZ1 HE2 CONECT CZ1 3 CE1 CE2 HZ CONECT N4 3 C3 CA4 H4 CONECT CA4 4 N4 C4 CB4 HA4 CONECT C4 3 CA4 O3 N5 CONECT O3 1 C4 CONECT CB4 4 CA4 CG5 HB23 HB32 CONECT CG5 4 CB4 CD3 HG24 HG31 CONECT CD3 3 CG5 OE1 OE2 CONECT OE1 1 CD3 CONECT OE2 2 CD3 HE21 CONECT N5 3 C4 CA5 H5 CONECT CA5 4 N5 C5 CB5 HA5 CONECT C5 3 CA5 O4 N6 CONECT O4 1 C5 CONECT CB5 4 CA5 HB11 HB24 HB33 CONECT N6 3 C5 CA6 H6 CONECT CA6 4 N6 C6 CB6 HA6 CONECT C6 3 CA6 O5 N7 CONECT O5 1 C6 CONECT CB6 4 CA6 CG6 HB25 HB34 CONECT CG6 4 CB6 CD4 HG25 HG32 CONECT CD4 4 CG6 CE HD25 HD31 CONECT CE 4 CD4 HE11 HE22 HE3 CONECT N7 3 C6 HN1 HN21 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT HC1 1 C2 CONECT HC2 1 C2 CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HG 1 CG3 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB22 1 CB3 CONECT HB31 1 CB3 CONECT HD1 1 CD11 CONECT HD24 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ1 CONECT H4 1 N4 CONECT HA4 1 CA4 CONECT HB23 1 CB4 CONECT HB32 1 CB4 CONECT HG24 1 CG5 CONECT HG31 1 CG5 CONECT HE21 1 OE2 CONECT H5 1 N5 CONECT HA5 1 CA5 CONECT HB11 1 CB5 CONECT HB24 1 CB5 CONECT HB33 1 CB5 CONECT H6 1 N6 CONECT HA6 1 CA6 CONECT HB25 1 CB6 CONECT HB34 1 CB6 CONECT HG25 1 CG6 CONECT HG32 1 CG6 CONECT HD25 1 CD4 CONECT HD31 1 CD4 CONECT HE11 1 CE CONECT HE22 1 CE CONECT HE3 1 CE CONECT HN1 1 N7 CONECT HN21 1 N7 END HET 0Q4 129 HETSYN 0Q4 Inhibitor analogues of CA-p2 HETNAM 0Q4 N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-val HETNAM 2 0Q4 yl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutam HETNAM 3 0Q4 yl-L-alanyl-L-norleucinamide FORMUL 0Q4 C40 H70 N11 O8 1+ RESIDUE 0Q5 91 CONECT O4 1 C27 CONECT C27 3 O4 N3 C CONECT N3 3 C27 C36 C28 CONECT C36 4 N3 C35 H1 H2 CONECT C35 4 C36 C30 H3 H4 CONECT C30 3 C35 C31 C29 CONECT C31 3 C30 C32 H5 CONECT C32 3 C31 C33 H6 CONECT C33 3 C32 C34 H7 CONECT C34 3 C33 C29 H8 CONECT C29 3 C30 C34 C28 CONECT C28 4 N3 C29 H9 H10 CONECT C 3 C27 C5 C1 CONECT C5 3 C C6 C4 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 C9 N1 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C11 4 C10 C12 H15 H16 CONECT C12 4 C11 H17 H18 H19 CONECT N1 3 C8 C13 N CONECT C13 3 N1 C18 C14 CONECT C18 3 C13 C17 H20 CONECT C17 3 C18 C16 H21 CONECT C16 3 C17 C15 H22 CONECT C15 3 C16 C14 H23 CONECT C14 3 C13 C15 H24 CONECT N 2 N1 C7 CONECT C7 3 C6 N C19 CONECT C19 4 C7 O H25 H26 CONECT O 2 C19 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H29 CONECT C2 3 C3 C1 C20 CONECT C1 3 C C2 H30 CONECT C20 3 C2 O1 N2 CONECT O1 1 C20 CONECT N2 3 C20 S H31 CONECT S 4 N2 O2 O3 C21 CONECT O2 1 S CONECT O3 1 S CONECT C21 4 S C22 H32 H33 CONECT C22 4 C21 SI1 H34 H35 CONECT SI1 4 C22 C26 C25 C24 CONECT C26 4 SI1 H36 H37 H38 CONECT C25 4 SI1 H39 H40 H41 CONECT C24 4 SI1 H42 H43 H44 CONECT H1 1 C36 CONECT H2 1 C36 CONECT H3 1 C35 CONECT H4 1 C35 CONECT H5 1 C31 CONECT H6 1 C32 CONECT H7 1 C33 CONECT H8 1 C34 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C18 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 C14 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 O CONECT H28 1 C4 CONECT H29 1 C3 CONECT H30 1 C1 CONECT H31 1 N2 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C26 CONECT H37 1 C26 CONECT H38 1 C26 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 C24 CONECT H43 1 C24 CONECT H44 1 C24 END HET 0Q5 91 HETNAM 0Q5 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]- HETNAM 2 0Q5 3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trim HETNAM 3 0Q5 ethylsilyl)ethyl]sulfonyl}benzamide FORMUL 0Q5 C36 H44 N4 O5 S1 Si1 RESIDUE 0Q6 30 CONECT CAK 3 CAL CAJ H1 CONECT CAL 3 CAK BR CAN CONECT BR 1 CAL CONECT CAN 3 CAL CAO H2 CONECT CAO 3 CAN CAP H3 CONECT CAP 3 CAO CAJ H4 CONECT CAJ 3 CAK CAP CAI CONECT CAI 4 CAJ OAH H5 H6 CONECT OAH 2 CAI CAG CONECT CAG 3 OAH CAF CAQ CONECT CAF 3 CAG CAE H7 CONECT CAE 3 CAF CAD H8 CONECT CAD 3 CAE CAB CAR CONECT CAB 3 CAD OAC NAA CONECT OAC 1 CAB CONECT NAA 3 CAB H9 H10 CONECT CAR 3 CAD CAQ H11 CONECT CAQ 3 CAG CAR H12 CONECT H1 1 CAK CONECT H2 1 CAN CONECT H3 1 CAO CONECT H4 1 CAP CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAF CONECT H8 1 CAE CONECT H9 1 NAA CONECT H10 1 NAA CONECT H11 1 CAR CONECT H12 1 CAQ END HET 0Q6 30 HETNAM 0Q6 4-[(3-bromophenyl)methoxy]benzamide FORMUL 0Q6 C14 H12 Br1 N1 O2 RESIDUE 0QA 28 CONECT O2 1 N3 CONECT N3 2 O2 N2 CONECT N2 3 N3 C10 C9 CONECT C10 4 N2 H1 H2 H3 CONECT C9 4 N2 C8 H4 H5 CONECT C8 4 C9 C7 H6 H7 CONECT C7 4 C8 C6 H8 H9 CONECT C6 3 C7 O1 C5 CONECT O1 1 C6 CONECT C5 3 C6 C1 C4 CONECT C1 3 C5 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C2 N1 H12 CONECT N1 2 C3 C4 CONECT C4 3 C5 N1 H13 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C4 END HET 0QA 28 HETNAM 0QA 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one FORMUL 0QA C10 H13 N3 O2 RESIDUE 0QB 102 CONECT C1 4 N H11 H12 H13 CONECT C2 4 N H21 H22 H23 CONECT C 3 O N CA CONECT O 1 C CONECT N 3 C1 C2 C CONECT N1 3 C3 CA CB CONECT C3 3 N1 O1 CN CONECT O1 1 C3 CONECT CA 4 C N1 HA2 HA3 CONECT CB 4 N1 CG2 CG HB CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 O2 CA1 N2 CONECT O2 1 C4 CONECT CA1 4 C4 CN CB1 HA CONECT CN 4 C3 CA1 HN2 HN3 CONECT CB1 4 CA1 CG1 HB1 HB2 CONECT CG1 3 CB1 CD21 ND1 CONECT CD21 3 CG1 SE2 HD21 CONECT SE2 2 CD21 CE11 CONECT CE11 3 SE2 ND1 NZ CONECT ND1 2 CG1 CE11 CONECT NZ 3 CE11 HNZ1 HNZ2 CONECT C11 4 C21 O11 C32 H121 CONECT C21 4 C11 C31 N2 H2 CONECT C31 4 C21 C1' H31 H32 CONECT C1' 4 C31 C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT C5' 4 C4' C6' H5'1 H5'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT N2 3 C4 C21 HN22 CONECT O11 2 C11 HO1 CONECT N11 3 C22 C5 CM1 CONECT C22 3 N11 O21 C32 CONECT O21 1 C22 CONECT C32 4 C11 C22 C41 H321 CONECT C41 4 C32 C5 H41 H42 CONECT C5 4 N11 C41 CM2 CM3 CONECT CM1 4 N11 HM11 HM12 HM13 CONECT CM2 4 C5 HM21 HM22 HM23 CONECT CM3 4 C5 HM31 HM32 HM33 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HA2 1 CA CONECT HA3 1 CA CONECT HB 1 CB CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA 1 CA1 CONECT HN2 1 CN CONECT HN3 1 CN CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HD21 1 CD21 CONECT HNZ1 1 NZ CONECT HNZ2 1 NZ CONECT H121 1 C11 CONECT H2 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT HN22 1 N2 CONECT HO1 1 O11 CONECT H321 1 C32 CONECT H41 1 C41 CONECT H42 1 C41 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT HM31 1 CM3 CONECT HM32 1 CM3 CONECT HM33 1 CM3 END HET 0QB 102 HETSYN 0QB P2-P3 butanediamide renin inhibitor (3) HETNAM 0QB (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S) HETNAM 2 0QB -1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl HETNAM 3 0QB -2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2- HETNAM 4 0QB oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide FORMUL 0QB C36 H54 N6 O5 S1 RESIDUE 0QE 5 CONECT C1 4 CL1 H HA HB CONECT CL1 1 C1 CONECT H 1 C1 CONECT HA 1 C1 CONECT HB 1 C1 END HET 0QE 5 HETSYN 0QE Chloro Methyl group HETNAM 0QE chloromethane FORMUL 0QE C H3 Cl RESIDUE 0QF 96 CONECT O1 2 C2 C6 CONECT C2 4 O1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 S CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 O1 C5 H61 H62 CONECT S 4 N4 O1S O2S N CONECT O1S 1 S CONECT O2S 1 S CONECT N 3 S CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 S1 HA1 CONECT C1 3 CA1 O2 N2 CONECT O2 1 C1 CONECT S1 2 CA1 C11 CONECT C11 4 S1 C21 H11 H12 CONECT C21 4 C11 H211 H221 H23 CONECT C12 4 N2 C22 C7' H13 CONECT N2 3 C1 C12 HN1 CONECT C22 4 C12 O21 C31 H2 CONECT O21 2 C22 HO2 CONECT C31 4 C22 O3 C4 H3 CONECT O3 2 C31 HO3 CONECT C4 4 C31 C51 H41 H42 CONECT C51 4 C4 C61 C7 H5 CONECT C61 4 C51 H611 H621 H63 CONECT C7 4 C51 H71 H72 H73 CONECT C7' 4 C12 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H23 1 C21 CONECT H13 1 C12 CONECT HN1 1 N2 CONECT H2 1 C22 CONECT HO2 1 O21 CONECT H3 1 C31 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C51 CONECT H611 1 C61 CONECT H621 1 C61 CONECT H63 1 C61 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET 0QF 96 HETSYN 0QF PD-133,450 HETNAM 0QF N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-met HETNAM 2 0QF hylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nal HETNAM 3 0QF pha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide FORMUL 0QF C31 H52 N4 O7 S2 RESIDUE 0QG 55 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG1 CG2 CG3 CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CG3 4 CB HG31 HG32 HG33 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C1 CA2 H1 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 OXT CONECT O2 1 C2 CONECT CB2 4 CA2 CG11 CG21 HB CONECT CG11 4 CB2 CD1 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD1 4 CG11 HD11 HD12 HD13 CONECT OXT 2 C2 HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HG31 1 CG3 CONECT HG32 1 CG3 CONECT HG33 1 CG3 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB 1 CB2 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET 0QG 55 HETNAM 0QG 3-methyl-L-valyl-L-prolyl-L-isoleucine FORMUL 0QG C17 H31 N3 O4 RESIDUE 0QH 73 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N2 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 4 N2 C3 C1M CA2 CONECT N2 3 C N1 HN22 CONECT C3 4 N1 C11 H1 H2A CONECT C11 3 C3 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1M 4 N1 H1M1 H1M2 H1M3 CONECT CA2 4 N1 CA1 HA21 HA22 CONECT CA1 3 CA2 O2 N11 CONECT O2 1 CA1 CONECT C12 3 N11 C22 C61 CONECT N11 3 CA1 C12 HN12 CONECT C22 3 C12 C32 H21 CONECT C32 3 C22 C41 H31 CONECT C41 3 C32 C51 C1' CONECT C51 3 C41 C61 H51 CONECT C61 3 C12 C51 H61 CONECT C1' 4 C41 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN22 1 N2 CONECT H1 1 C3 CONECT H2A 1 C3 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1M1 1 C1M CONECT H1M2 1 C1M CONECT H1M3 1 C1M CONECT HA21 1 CA2 CONECT HA22 1 CA2 CONECT HN12 1 N11 CONECT H21 1 C22 CONECT H31 1 C32 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0QH 73 HETNAM 0QH (1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]a HETNAM 2 0QH mino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl) HETNAM 3 0QH amino]pentanoyl}diazanium FORMUL 0QH C27 H36 F3 N4 O3 1+ RESIDUE 0QI 48 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 CH C3 H2 CONECT CH 4 C2 S HH1 HH2 CONECT S 2 CH HS CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 CM C5 H4 CONECT CM 4 C4 HM1 HM2 HM3 CONECT C5 4 C4 H51 H52 H53 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ C6 CONECT OXT 2 C HXT CONECT C6 4 OH HC1 HC2 HC3 CONECT H2 1 C2 CONECT HH1 1 CH CONECT HH2 1 CH CONECT HS 1 S CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT CONECT HC1 1 C6 CONECT HC2 1 C6 CONECT HC3 1 C6 END HET 0QI 48 HETNAM 0QI O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]- HETNAM 2 0QI L-tyrosine FORMUL 0QI C17 H25 N1 O4 S1 RESIDUE 0QJ 73 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H2 CONECT CBA 4 CAZ H3 H4 H5 CONECT CAZ 4 CBA CBB CBC CAY CONECT CBB 4 CAZ H6 H7 H8 CONECT CBC 4 CAZ H9 H10 H11 CONECT CAY 3 CAZ CBD CAX CONECT CBD 3 CAY CBE H12 CONECT CBE 3 CBD CAV H13 CONECT CAX 3 CAY CAW H14 CONECT CAW 3 CAX CAV H15 CONECT CAV 3 CBE CAW NAU CONECT NAU 3 CAV CAT H16 CONECT CAT 3 NAU OBF NAS CONECT OBF 1 CAT CONECT NAS 3 CAT CAR H17 CONECT CAR 4 NAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ NAN H22 H23 CONECT NAN 3 CAP CAO CAM CONECT CAO 4 NAN H25 H26 H27 CONECT CAM 4 NAN CAL H28 H29 CONECT CAL 4 CAM OBG CAJ H30 CONECT OBG 2 CAL CAG CONECT CAJ 4 CAL OAK CAH H31 CONECT OAK 2 CAJ H32 CONECT CAH 4 CAJ OAI CAG H33 CONECT OAI 2 CAH H34 CONECT CAG 4 OBG CAH N9 H35 CONECT N9 3 C4 C8 CAG CONECT N7 2 C5 C8 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT N6 3 C6 H36 H37 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 CBA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CBB CONECT H7 1 CBB CONECT H8 1 CBB CONECT H9 1 CBC CONECT H10 1 CBC CONECT H11 1 CBC CONECT H12 1 CBD CONECT H13 1 CBE CONECT H14 1 CAX CONECT H15 1 CAW CONECT H16 1 NAU CONECT H17 1 NAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H25 1 CAO CONECT H26 1 CAO CONECT H27 1 CAO CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAJ CONECT H32 1 OAK CONECT H33 1 CAH CONECT H34 1 OAI CONECT H35 1 CAG CONECT H36 1 N6 CONECT H37 1 N6 END HET 0QJ 73 HETNAM 0QJ 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(me HETNAM 2 0QJ thyl)amino]-5'-deoxyadenosine FORMUL 0QJ C25 H36 N8 O4 RESIDUE 0QK 80 CONECT C2 3 N3 N1 H1 CONECT C4 3 C5 NAG N3 CONECT C5 3 C4 C6 CAI CONECT C6 3 C5 N1 NAJ CONECT CBI 4 CBH H2 H3 H4 CONECT CBH 4 CBI CBJ CBK CBE CONECT CBJ 4 CBH H5 H6 H7 CONECT CBK 4 CBH H8 H9 H10 CONECT CBE 3 CBH CBF CBD CONECT CBF 3 CBE CBG H11 CONECT CBG 3 CBF CBB H12 CONECT CBD 3 CBE CBC H13 CONECT CBC 3 CBD CBB H14 CONECT CBB 3 CBG CBC NAZ CONECT NAZ 3 CBB CAY H15 CONECT CAY 3 NAZ OBA NAX CONECT OBA 1 CAY CONECT NAX 3 CAY CAW H16 CONECT CAW 4 NAX CAV H17 H18 CONECT CAV 4 CAW CAT H19 H20 CONECT CAT 4 CAV NAS H21 H22 CONECT NAS 3 CAT CAU CAR CONECT CAU 4 NAS CBM CBL H24 CONECT CBM 4 CAU H25 H26 H27 CONECT CBL 4 CAU H28 H29 H30 CONECT CAR 4 NAS CAN H31 H32 CONECT CAN 4 CAR OAO CAM H33 CONECT OAO 2 CAN CAK CONECT CAM 4 CAN OAQ CAL H34 CONECT OAQ 2 CAM H35 CONECT CAL 4 CAM OAP CAK H36 CONECT OAP 2 CAL H37 CONECT CAK 4 OAO CAL NAG H38 CONECT NAG 3 C4 CAK CAH CONECT CAH 3 NAG CAI H39 CONECT CAI 3 C5 CAH H40 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT NAJ 3 C6 H41 H42 CONECT H1 1 C2 CONECT H2 1 CBI CONECT H3 1 CBI CONECT H4 1 CBI CONECT H5 1 CBJ CONECT H6 1 CBJ CONECT H7 1 CBJ CONECT H8 1 CBK CONECT H9 1 CBK CONECT H10 1 CBK CONECT H11 1 CBF CONECT H12 1 CBG CONECT H13 1 CBD CONECT H14 1 CBC CONECT H15 1 NAZ CONECT H16 1 NAX CONECT H17 1 CAW CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAV CONECT H21 1 CAT CONECT H22 1 CAT CONECT H24 1 CAU CONECT H25 1 CBM CONECT H26 1 CBM CONECT H27 1 CBM CONECT H28 1 CBL CONECT H29 1 CBL CONECT H30 1 CBL CONECT H31 1 CAR CONECT H32 1 CAR CONECT H33 1 CAN CONECT H34 1 CAM CONECT H35 1 OAQ CONECT H36 1 CAL CONECT H37 1 OAP CONECT H38 1 CAK CONECT H39 1 CAH CONECT H40 1 CAI CONECT H41 1 NAJ CONECT H42 1 NAJ END HET 0QK 80 HETNAM 0QK 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)( HETNAM 2 0QK propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyr HETNAM 3 0QK rolo[2,3-d]pyrimidin-4-amine FORMUL 0QK C28 H41 N7 O4 RESIDUE 0QL 23 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA SG H5 H6 CONECT SG 2 CB SD CONECT SD 2 SG C1 CONECT C1 4 SD C2 H7 H8 CONECT C2 4 C1 N3 H9 H10 CONECT N3 3 C2 H11 H12 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 N3 CONECT H12 1 N3 CONECT HXT 1 OXT END HET 0QL 23 HETSYN 0QL CYS-MTSEA HETNAM 0QL 3-[(2-aminoethyl)disulfanyl]-L-alanine FORMUL 0QL C5 H12 N2 O2 S2 RESIDUE 0QN 48 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB2 HB3 CONECT N2 3 C3 C11 HN2 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0QN 48 HETNAM 0QN N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)pheny HETNAM 2 0QN l]-L-alaninamide FORMUL 0QN C17 H19 F6 N3 O3 RESIDUE 0QQ 50 CONECT C11 3 C09 N12 C20 CONECT C13 3 C14 N12 H1 CONECT C14 3 C13 O15 C19 CONECT N01 3 C02 H2 H3 CONECT C02 3 N01 N03 S29 CONECT N03 2 C02 C04 CONECT C04 4 N03 C05 C25 C26 CONECT C05 3 C04 C06 C23 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 N08 C21 CONECT N08 3 C07 C09 H5 CONECT C09 3 C11 N08 O10 CONECT O10 1 C09 CONECT N12 2 C11 C13 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H6 H7 CONECT C17 4 C16 O18 H8 H9 CONECT O18 2 C17 C19 CONECT C19 3 C14 O18 C20 CONECT C20 3 C11 C19 H10 CONECT C21 3 C07 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C05 C22 F24 CONECT F24 1 C23 CONECT C25 4 C04 H13 H14 H15 CONECT C26 4 C04 F27 C28 H16 CONECT F27 1 C26 CONECT C28 4 C26 S29 C30 H17 CONECT S29 2 C02 C28 CONECT C30 4 C28 H18 H19 H20 CONECT H1 1 C13 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 C06 CONECT H5 1 N08 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C30 END HET 0QQ 50 HETNAM 0QQ N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6- HETNAM 2 0QQ dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihyd HETNAM 3 0QQ ro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide FORMUL 0QQ C20 H20 F2 N4 O3 S1 RESIDUE 0QR 28 CONECT CAD 3 CAE CAC H1 CONECT CAE 3 CAD CAF H2 CONECT CAF 3 CAE FAG CAH CONECT FAG 1 CAF CONECT CAH 3 CAF CAI H3 CONECT CAI 3 CAH CAC H4 CONECT CAC 3 CAD CAI SAB CONECT SAB 4 CAC OAA OAR NA2 CONECT OAA 1 SAB CONECT OAR 1 SAB CONECT NA2 3 SAB CAK H5 CONECT CAK 3 NA2 NA3 CAQ CONECT NA3 2 CAK CAM CONECT CAQ 3 CAK CAP H6 CONECT CAP 3 CAQ CAO H7 CONECT CAO 3 CAP CAM H8 CONECT CAM 3 NA3 CAO NA1 CONECT NA1 3 CAM H9 H10 CONECT H1 1 CAD CONECT H2 1 CAE CONECT H3 1 CAH CONECT H4 1 CAI CONECT H5 1 NA2 CONECT H6 1 CAQ CONECT H7 1 CAP CONECT H8 1 CAO CONECT H9 1 NA1 CONECT H10 1 NA1 END HET 0QR 28 HETNAM 0QR N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide FORMUL 0QR C11 H10 F1 N3 O2 S1 RESIDUE 0QS 110 CONECT S 4 O1S O2S C N3 CONECT O1S 1 S CONECT O2S 1 S CONECT C 4 S C1 C2 C3 CONECT C1 4 C H11 H12 H13 CONECT C2 4 C H21 H22 H23 CONECT C3 4 C H31 H32 H33 CONECT N3 3 S CA HM2 CONECT CA 4 N3 CB C4 HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C4 3 CA O N CONECT O 1 C4 CONECT N 3 C4 CA1 H CONECT CA1 4 N C5 CB1 HA1 CONECT C5 3 CA1 O1 N1 CONECT O1 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 ND1 CD21 CONECT ND1 3 CG1 CE11 HD11 CONECT CD21 3 CG1 NE2 HD21 CONECT CE11 3 ND1 NE2 HE11 CONECT NE2 3 CD21 CE11 HE21 CONECT N1 3 C5 CA2 H1 CONECT CA2 4 N1 CB2 CH HA2 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD11 CD22 HG CONECT CD11 4 CG2 CE12 HD12 HD13 CONECT CD22 4 CG2 CE21 HD23 HD22 CONECT CE12 4 CD11 CZ1 HE12 HE13 CONECT CE21 4 CD22 CZ1 HE23 HE22 CONECT CZ1 4 CE12 CE21 HZ2 HZ3 CONECT CH 4 CA2 OH1 OH2 CM1 CONECT OH1 2 CH HH1 CONECT OH2 2 CH HH2 CONECT CM1 4 CH F1 F2 C6 CONECT F1 1 CM1 CONECT F2 1 CM1 CONECT C6 3 CM1 O2 N2' CONECT O2 1 C6 CONECT O11 2 C21 C61 CONECT C21 4 O11 C31 H211 H221 CONECT C31 4 C21 N4 H311 H321 CONECT N4 3 C31 C51 C1' CONECT C51 4 N4 C61 H51 H52 CONECT C61 4 O11 C51 H61 H62 CONECT C1' 4 N4 C2' H1'1 H1'2 CONECT C2' 4 C1' N2' H2'1 H2'2 CONECT N2' 3 C6 C2' HN21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HM2 1 N3 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H 1 N CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 ND1 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 NE2 CONECT H1 1 N1 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG 1 CG2 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD23 1 CD22 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE13 1 CE12 CONECT HE23 1 CE21 CONECT HE22 1 CE21 CONECT HZ2 1 CZ1 CONECT HZ3 1 CZ1 CONECT HH1 1 OH1 CONECT HH2 1 OH2 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT HN21 1 N2' END HET 0QS 110 HETSYN 0QS PD-135,040 HETNAM 0QS N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N- HETNAM 2 0QS {(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4 HETNAM 3 0QS -[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imida HETNAM 4 0QS zol-3-ium-4-yl)-L-alaninamide FORMUL 0QS C36 H56 F2 N7 O8 S1 1+ RESIDUE 0QV 34 CONECT CAJ 4 CAH NAR H1 H2 CONECT CAH 4 CAJ CAQ H3 H4 CONECT CAQ 4 CAH OAA CAI H5 CONECT OAA 2 CAQ H6 CONECT CAI 4 CAQ CAK H7 H8 CONECT CAK 4 CAI NAR H9 H10 CONECT NAR 3 CAJ CAK CAM CONECT CAM 3 NAR SAB CAN CONECT SAB 1 CAM CONECT CAN 3 CAM CAP CAG CONECT CAP 3 CAN CAF CAO CONECT CAF 3 CAP CAD H11 CONECT CAD 3 CAF CAC H12 CONECT CAC 3 CAD CAE H13 CONECT CAE 3 CAC CAO H14 CONECT CAO 3 CAP CAE NAL CONECT NAL 3 CAO CAG H15 CONECT CAG 3 CAN NAL H16 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAQ CONECT H6 1 OAA CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAF CONECT H12 1 CAD CONECT H13 1 CAC CONECT H14 1 CAE CONECT H15 1 NAL CONECT H16 1 CAG END HET 0QV 34 HETNAM 0QV (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione FORMUL 0QV C14 H16 N2 O1 S1 RESIDUE 0QW 27 CONECT C8 4 C9 N1 H1 H2 CONECT C9 4 C8 C10 H3 H4 CONECT C10 4 C9 C11 H5 H6 CONECT C11 4 C10 N1 H7 H8 CONECT N1 3 C8 C11 C7 CONECT C7 3 N1 S1 C6 CONECT S1 1 C7 CONECT C6 3 C7 C5 C1 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 H12 CONECT C1 3 C6 C2 O1 CONECT O1 2 C1 H13 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 O1 END HET 0QW 27 HETNAM 0QW (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione FORMUL 0QW C11 H13 N1 O1 S1 RESIDUE 0QX 31 CONECT CAS 3 CAE CAQ CAN CONECT CAE 3 CAS CAB H1 CONECT CAB 3 CAE CAA H2 CONECT CAA 3 CAB CAD H3 CONECT CAD 3 CAA CAQ H4 CONECT CAQ 3 CAS CAD NAL CONECT NAL 3 CAQ CAH H5 CONECT CAH 3 NAL CAN H6 CONECT CAN 3 CAS CAH CAI CONECT CAI 4 CAN CAO H7 H8 CONECT CAO 3 CAI NAM NAK CONECT NAM 3 CAO CAR H9 CONECT CAR 3 NAM CAF CAP CONECT CAF 3 CAR CAC H10 CONECT CAC 3 CAF NAJ H11 CONECT NAJ 2 CAC CAG CONECT CAG 3 NAJ CAP H12 CONECT CAP 3 CAR CAG NAK CONECT NAK 2 CAO CAP CONECT H1 1 CAE CONECT H2 1 CAB CONECT H3 1 CAA CONECT H4 1 CAD CONECT H5 1 NAL CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 NAM CONECT H10 1 CAF CONECT H11 1 CAC CONECT H12 1 CAG END HET 0QX 31 HETNAM 0QX 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine FORMUL 0QX C15 H12 N4 RESIDUE 0QY 48 CONECT O01 1 C02 CONECT C02 3 O01 C03 N08 CONECT C03 4 C02 N04 C07 H1 CONECT N04 3 C03 C05 H2 CONECT C05 4 N04 C06 H4 H5 CONECT C06 4 C05 C07 H6 H7 CONECT C07 4 C03 C06 H8 H9 CONECT N08 3 C02 C09 H10 CONECT C09 3 N08 C10 C12 CONECT C10 3 C09 C11 H11 CONECT C11 3 C10 C14 H12 CONECT C12 3 C09 C13 H13 CONECT C13 3 C12 C14 N27 CONECT C14 3 C11 C13 N15 CONECT N15 3 C14 C16 H14 CONECT C16 3 N15 C17 N27 CONECT C17 4 C16 C18 H15 H16 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 N20 H17 CONECT N20 3 C19 C21 H18 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 H21 CONECT C25 3 C24 C26 H22 CONECT C26 3 C18 C21 C25 CONECT N27 2 C13 C16 CONECT H1 1 C03 CONECT H2 1 N04 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 N08 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 N15 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 N20 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 END HET 0QY 48 HETNAM 0QY N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prol HETNAM 2 0QY inamide FORMUL 0QY C21 H21 N5 O1 RESIDUE 0QZ 14 CONECT N 3 C1 H H2 CONECT C1 4 N CA H11 H12 CONECT CA 4 C1 C OB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OB 2 CA HOB CONECT H 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT HA 1 CA CONECT HOB 1 OB CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0QZ 14 HETSYN 0QZ (2R)-3-amino-2-hydroxypropanoic acid HETNAM 0QZ D-Isoserine FORMUL 0QZ C3 H7 N O3 RESIDUE 0R0 14 CONECT NAA 1 CAC CONECT CAC 2 NAA CAI CONECT CAI 3 CAC CAG CAH CONECT CAG 3 CAI CAE H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAI CAF OAB CONECT OAB 2 CAH H5 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 OAB END HET 0R0 14 HETSYN 0R0 2-Cyanophenol HETNAM 0R0 2-hydroxybenzonitrile FORMUL 0R0 C7 H5 N1 O1 RESIDUE 0R1 14 CONECT CAI 3 CAD CAH OAG CONECT CAD 3 CAI CAB H1 CONECT CAB 3 CAD CAA H2 CONECT CAA 3 CAB CAC H3 CONECT CAC 3 CAA CAH H4 CONECT CAH 3 CAI CAC CAE CONECT CAE 3 CAH NAF H5 CONECT NAF 2 CAE OAG CONECT OAG 2 CAI NAF CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAE END HET 0R1 14 HETNAM 0R1 1,2-benzisoxazole FORMUL 0R1 C7 H5 N1 O1 RESIDUE 0R2 66 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C4 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 H2 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C16 H5 CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 C10 H6 CONECT C9 3 C8 O4 O5 CONECT O4 1 C9 CONECT C11 3 N1 O1 C12 CONECT O1 1 C11 CONECT C12 4 C11 C13 C15 H7 CONECT C13 4 C12 C14 H8 H9 CONECT C14 3 C13 O2 O3 CONECT O2 2 C14 H10 CONECT O3 1 C14 CONECT C15 4 C12 C16 H11 H12 CONECT C16 4 C7 C15 C17 H13 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C17 C21 H17 CONECT C10 4 C8 C23 H18 H19 CONECT C23 4 C10 H20 H21 H22 CONECT O5 2 C9 C24 CONECT C24 4 O5 C25 C26 C27 CONECT C25 4 C24 H23 H24 H25 CONECT C26 4 C24 H26 H27 H28 CONECT C27 4 C24 H29 H30 H31 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 O2 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 END HET 0R2 66 HETNAM 0R2 [(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3 HETNAM 2 0R2 -chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]a HETNAM 3 0R2 cetic acid FORMUL 0R2 C27 H31 Cl2 N1 O5 RESIDUE 0R3 61 CONECT C17 3 C16 C6 H1 CONECT C16 3 C17 CL2 C15 CONECT CL2 1 C16 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C13 H3 CONECT C13 3 C14 C6 H4 CONECT C6 3 C17 C13 C2 CONECT C2 4 C6 C3 C1 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 4 C3 C23 C24 C5 CONECT C23 4 C4 C25 H8 H9 CONECT C25 3 C23 O3 O2 CONECT O3 1 C25 CONECT O2 2 C25 H10 CONECT C24 4 C4 H11 H12 H13 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C18 C1 CONECT C18 4 N1 C19 C20 H14 CONECT C19 4 C18 C22 H15 H16 CONECT C22 4 C19 H17 H18 H19 CONECT C20 4 C18 O4 C21 H20 CONECT O4 2 C20 H21 CONECT C21 4 C20 H22 H23 H24 CONECT C1 4 C2 N1 C7 H25 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H26 CONECT C9 3 C8 C10 H27 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C10 C12 H28 CONECT C12 3 C7 C11 H29 CONECT H1 1 C17 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 O2 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C20 CONECT H21 1 O4 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C1 CONECT H26 1 C8 CONECT H27 1 C9 CONECT H28 1 C11 CONECT H29 1 C12 END HET 0R3 61 HETNAM 0R3 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2 HETNAM 2 0R3 S,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-y HETNAM 3 0R3 l}acetic acid FORMUL 0R3 C25 H29 Cl2 N1 O4 RESIDUE 0R4 69 CONECT O1 1 C21 CONECT C21 3 O1 C22 N5 CONECT C22 4 C21 H1 H2 H3 CONECT N5 3 C21 C17 H4 CONECT C17 3 N5 C18 C16 CONECT C18 3 C17 C19 H5 CONECT C19 3 C18 C20 H6 CONECT C20 3 C19 C15 H7 CONECT C16 3 C17 C15 H8 CONECT C15 3 C20 C16 C3 CONECT C3 3 C15 C2 N1 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 C4 H10 CONECT N1 2 C3 C5 CONECT C5 3 N1 C4 N3 CONECT C4 3 C1 C5 N2 CONECT N2 2 C4 C6 CONECT C6 3 N2 C23 N3 CONECT C23 3 C6 C24 C27 CONECT C24 3 C23 N7 N6 CONECT N7 3 C24 H11 H12 CONECT N6 2 C24 C25 CONECT C25 3 N6 C26 H13 CONECT C26 3 C25 C27 H14 CONECT C27 3 C23 C26 H15 CONECT N3 3 C5 C6 C7 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 H16 CONECT C9 3 C8 C10 H17 CONECT C12 3 C7 C11 H18 CONECT C11 3 C12 C10 H19 CONECT C10 3 C9 C11 C13 CONECT C13 4 C10 N4 H20 H21 CONECT N4 3 C13 C14 H22 CONECT C14 3 N4 O2 C28 CONECT O2 1 C14 CONECT C28 3 C14 C33 C29 CONECT C33 3 C28 C32 H23 CONECT C29 3 C28 C30 H24 CONECT C30 3 C29 C31 H25 CONECT C31 3 C30 C32 H26 CONECT C32 3 C33 C31 F1 CONECT F1 1 C32 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 N5 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C20 CONECT H8 1 C16 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 N7 CONECT H12 1 N7 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C12 CONECT H19 1 C11 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N4 CONECT H23 1 C33 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C31 END HET 0R4 69 HETNAM 0R4 N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl) HETNAM 2 0R4 -3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamid HETNAM 3 0R4 e FORMUL 0R4 C33 H26 F1 N7 O2 RESIDUE 0R5 57 CONECT O2G 2 PG H1 CONECT PG 4 O2G O1G O3G O3B CONECT O1G 2 PG H2 CONECT O3G 1 PG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 2 PB H3 CONECT O2B 1 PB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H4 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5 H6 CONECT C4' 4 C5' C3' O4' H7 CONECT C3' 4 C4' O3' C2' H8 CONECT O3' 2 C3' H9 CONECT C2' 4 C3' C1' H10 H11 CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H12 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H13 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C6 3 N1 C5 H14 CONECT C5 3 C4 C6 C5M CONECT C5M 2 C5 C30 CONECT C30 2 C5M C31 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H15 CONECT C35 3 C36 C34 H16 CONECT C34 3 C35 C37 C33 CONECT C37 2 C34 C38 CONECT C38 2 C37 H17 CONECT C33 3 C34 C32 H18 CONECT C32 3 C31 C33 H19 CONECT H1 1 O2G CONECT H2 1 O1G CONECT H3 1 O1B CONECT H4 1 O2A CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 C4' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C1' CONECT H13 1 N3 CONECT H14 1 C6 CONECT H15 1 C36 CONECT H16 1 C35 CONECT H17 1 C38 CONECT H18 1 C33 CONECT H19 1 C32 END HET 0R5 57 HETNAM 0R5 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrah HETNAM 2 0R5 ydrogen triphosphate) FORMUL 0R5 C19 H19 N2 O14 P3 RESIDUE 0R6 58 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C29 C6 CONECT C29 2 C5 C30 CONECT C30 2 C29 C31 CONECT C31 3 C30 C36 C32 CONECT C36 3 C31 C35 H3 CONECT C35 3 C36 C34 H4 CONECT C34 3 C35 C37 C33 CONECT C37 2 C34 C38 CONECT C38 2 C37 H5 CONECT C33 3 C34 C32 H6 CONECT C32 3 C31 C33 H7 CONECT C6 3 C5 N1 H8 CONECT N1 3 C2 C6 C1' CONECT C1' 4 N1 C2' O4' H9 CONECT C2' 4 C1' C3' H10 H11 CONECT C3' 4 C2' O3' C4' H12 CONECT O3' 2 C3' H13 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H14 CONECT C5' 4 C4' O5' H15 H16 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA H17 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB H18 CONECT O3B 2 PB PG CONECT PG 4 O3B O3G O1G O2G CONECT O3G 2 PG H19 CONECT O1G 1 PG CONECT O2G 2 PG H20 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C36 CONECT H4 1 C35 CONECT H5 1 C38 CONECT H6 1 C33 CONECT H7 1 C32 CONECT H8 1 C6 CONECT H9 1 C1' CONECT H10 1 C2' CONECT H11 1 C2' CONECT H12 1 C3' CONECT H13 1 O3' CONECT H14 1 C4' CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 O2A CONECT H18 1 O2B CONECT H19 1 O3G CONECT H20 1 O2G END HET 0R6 58 HETNAM 0R6 2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetra HETNAM 2 0R6 hydrogen triphosphate) FORMUL 0R6 C19 H20 N3 O13 P3 RESIDUE 0R7 57 CONECT O5' 2 P1 C5' CONECT P1 4 O5' O1 O10 O11 CONECT O1 2 P1 P2 CONECT P2 4 O1 O3 O8 O9 CONECT O3 2 P2 P3 CONECT P3 4 O3 O5 O6 O7 CONECT O5 2 P3 H1 CONECT O6 2 P3 H2 CONECT O7 1 P3 CONECT O8 2 P2 H3 CONECT O9 1 P2 CONECT O10 2 P1 H4 CONECT O11 1 P1 CONECT C1' 4 N1 O4' C2' H5 CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C1 C4 CONECT C1 2 C5 C3 CONECT C3 2 C1 C01 CONECT N2 2 C4 C2 CONECT C4 3 C5 N2 N3 CONECT C2 3 N1 N2 O2 CONECT O2 1 C2 CONECT N3 3 C4 H7 H8 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H9 CONECT C3' 4 C4' C2' H10 H11 CONECT C2' 4 C1' C3' H12 H13 CONECT C5' 4 O5' C4' H14 H15 CONECT C01 3 C3 C02 C CONECT C02 3 C01 C03 H16 CONECT C03 3 C02 C04 H17 CONECT C04 3 C03 C05 C7 CONECT C05 3 C04 C H18 CONECT C 3 C01 C05 H19 CONECT C7 2 C04 C8 CONECT C8 2 C7 H20 CONECT H1 1 O5 CONECT H2 1 O6 CONECT H3 1 O8 CONECT H4 1 O10 CONECT H5 1 C1' CONECT H6 1 C6 CONECT H7 1 N3 CONECT H8 1 N3 CONECT H9 1 C4' CONECT H10 1 C3' CONECT H11 1 C3' CONECT H12 1 C2' CONECT H13 1 C2' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C02 CONECT H17 1 C03 CONECT H18 1 C05 CONECT H19 1 C CONECT H20 1 C8 END HET 0R7 57 HETNAM 0R7 [[(2S,5R)-5-[4-azanyl-5-[2-(4-ethynylphenyl)ethynyl]-2- HETNAM 2 0R7 oxidanylidene-pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidan HETNAM 3 0R7 yl-phosphoryl] phosphono hydrogen phosphate FORMUL 0R7 C19 H20 N3 O12 P3 RESIDUE 0R8 47 CONECT O5' 2 P C5' CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT C1' 4 N1 O4' C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C1 C4 CONECT C1 2 C5 C3 CONECT C3 2 C1 C01 CONECT N3 2 C4 C2 CONECT C4 3 C5 N3 N4 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N4 3 C4 H41 H42 CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C3' C5' H7 CONECT C3' 4 C4' C2' H3' H3'' CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C01 3 C3 C02 C CONECT C02 3 C01 C03 H14 CONECT C03 3 C02 C04 H15 CONECT C04 3 C03 C05 C7 CONECT C05 3 C04 C H16 CONECT C 3 C01 C05 H17 CONECT C7 2 C04 C8 CONECT C8 2 C7 H18 CONECT HOP2 1 OP2 CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H41 1 N4 CONECT H42 1 N4 CONECT H7 1 C4' CONECT H3' 1 C3' CONECT H3'' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H14 1 C02 CONECT H15 1 C03 CONECT H16 1 C05 CONECT H17 1 C CONECT H18 1 C8 CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 0R8 47 HETNAM 0R8 [(2S,5R)-5-{4-amino-5-[(4-ethynylphenyl)ethynyl]-2-oxop HETNAM 2 0R8 yrimidin-1(2H)-yl}tetrahydrofuran-2-yl]methyl dihydroge HETNAM 3 0R8 n phosphate FORMUL 0R8 C19 H18 N3 O6 P1 RESIDUE 0R9 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT N3 3 C2 C4 H6 CONECT C4 3 N3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 N14 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 N24 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 N12 H8 CONECT N12 2 C11 C13 CONECT C13 3 C8 N12 N14 CONECT N14 3 C6 C13 H9 CONECT C15 3 C10 C16 C20 CONECT C16 3 C15 C17 H10 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 H11 CONECT N19 2 C18 C20 CONECT C20 3 C15 N19 H12 CONECT C21 3 C17 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H13 CONECT N24 3 C9 C25 N28 CONECT C25 3 N24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 N28 C29 CONECT N28 2 N24 C27 CONECT C29 4 C27 F30 F31 F32 CONECT F30 1 C29 CONECT F31 1 C29 CONECT F32 1 C29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N3 CONECT H7 1 C7 CONECT H8 1 C11 CONECT H9 1 N14 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 O23 CONECT H14 1 C25 CONECT H15 1 C26 END HET 0R9 47 HETNAM 0R9 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol HETNAM 2 0R9 -1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxy HETNAM 3 0R9 lic acid FORMUL 0R9 C20 H15 F3 N6 O3 RESIDUE 0RA 34 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C13 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 N1 H7 CONECT N1 3 C11 C12 H8 CONECT C12 3 C9 N1 N2 CONECT N2 2 C12 C13 CONECT C13 3 C7 N2 H9 CONECT C14 4 C3 C15 H10 H11 CONECT C15 4 C14 C16 H12 H13 CONECT C16 3 C15 O1 O2 CONECT O1 1 C16 CONECT O2 2 C16 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N1 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 O2 END HET 0RA 34 HETNAM 0RA 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic ac HETNAM 2 0RA id FORMUL 0RA C16 H14 N2 O2 RESIDUE 0RB 30 CONECT C1 3 N2 N3 N1 CONECT C2 3 C3 O1 N2 CONECT C3 3 C2 C4 N5 CONECT C4 3 C3 N4 N3 CONECT C5 3 C6 C7 N4 CONECT C6 3 C5 N5 H1 CONECT O2 1 C7 CONECT C7 3 C5 O2 N6 CONECT N5 2 C3 C6 CONECT O1 1 C2 CONECT N2 2 C1 C2 CONECT N4 2 C4 C5 CONECT N3 3 C1 C4 H2 CONECT N1 3 C1 H3 H4 CONECT N6 3 C7 C8 H5 CONECT C8 4 N6 C9 H6 H7 CONECT C9 3 C8 N9 C10 CONECT N9 3 C9 N8 H8 CONECT N8 2 N9 N7 CONECT N7 2 N8 C10 CONECT C10 3 C9 N7 H9 CONECT H1 1 C6 CONECT H2 1 N3 CONECT H3 1 N1 CONECT H4 1 N1 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N9 CONECT H9 1 C10 END HET 0RB 30 HETNAM 0RB 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihyd HETNAM 2 0RB ropteridine-7-carboxamide FORMUL 0RB C10 H9 N9 O2 RESIDUE 0RC 47 CONECT O3B 1 PB CONECT PB 4 O3B O2B C1B O3A CONECT O2B 2 PB HO2B CONECT C1B 4 PB C14 H1B1 H1B2 CONECT C14 4 C1B N15 H141 H142 CONECT N15 3 C14 H151 H152 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT O4' 2 C4' C1' CONECT C1' 4 C2' O4' N1 H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 HN41 HN42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HO2B 1 O2B CONECT H1B1 1 C1B CONECT H1B2 1 C1B CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 N15 CONECT H152 1 N15 CONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 0RC 47 HETNAM 0RC 5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}( HETNAM 2 0RC hydroxy)phosphoryl]cytidine FORMUL 0RC C11 H20 N4 O10 P2 RESIDUE 0RD 55 CONECT CL1 1 C23 CONECT C23 3 CL1 C11 C30 CONECT C11 3 C23 C3 H1 CONECT C30 3 C23 C22 H2 CONECT C22 3 C30 C18 H3 CONECT C18 3 C22 O32 C3 CONECT O32 2 C18 C34 CONECT C34 4 O32 H4 H5 H6 CONECT C3 3 C11 C18 S1 CONECT S1 4 C3 O12 O13 N2 CONECT O12 1 S1 CONECT O13 1 S1 CONECT N2 3 S1 C9 C4 CONECT C9 4 N2 C17 H7 H8 CONECT C17 4 C9 C5 H9 H10 CONECT C5 3 C17 C4 C10 CONECT C4 3 N2 C5 C7 CONECT C10 3 C5 C33 C16 CONECT C33 4 C10 H11 H12 H13 CONECT C16 3 C10 C8 H14 CONECT C8 3 C16 C7 C6 CONECT C7 3 C4 C8 H15 CONECT C6 3 C8 O20 N14 CONECT O20 1 C6 CONECT N14 3 C6 C24 H16 CONECT C24 3 N14 C28 C29 CONECT C28 3 C24 C25 H17 CONECT C25 3 C28 C19 H18 CONECT C29 3 C24 C26 H19 CONECT C26 3 C29 C19 H20 CONECT C19 3 C25 C26 C15 CONECT C15 3 C19 O21 O27 CONECT O21 1 C15 CONECT O27 2 C15 H21 CONECT H1 1 C11 CONECT H2 1 C30 CONECT H3 1 C22 CONECT H4 1 C34 CONECT H5 1 C34 CONECT H6 1 C34 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C33 CONECT H12 1 C33 CONECT H13 1 C33 CONECT H14 1 C16 CONECT H15 1 C7 CONECT H16 1 N14 CONECT H17 1 C28 CONECT H18 1 C25 CONECT H19 1 C29 CONECT H20 1 C26 CONECT H21 1 O27 END HET 0RD 55 HETNAM 0RD 4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2, HETNAM 2 0RD 3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid FORMUL 0RD C24 H21 Cl1 N2 O6 S1 RESIDUE 0RE 22 CONECT O01 2 C02 H1 CONECT C02 4 O01 C03 H2 H3 CONECT C03 4 C02 O04 C05 H4 CONECT O04 2 C03 H5 CONECT C05 4 C03 C06 H6 H7 CONECT C06 4 C05 C07 H8 H9 CONECT C07 4 C06 C08 H10 H11 CONECT C08 4 C07 H12 H13 H14 CONECT H1 1 O01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 O04 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C08 END HET 0RE 22 HETNAM 0RE (2S)-hexane-1,2-diol FORMUL 0RE C6 H14 O2 RESIDUE 0RF 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 C9 CONECT C6 3 N1 C5 N10 CONECT C7 4 C4 C8 O12 H2 CONECT C8 4 C7 C9 H3 H4 CONECT C9 4 C5 C8 C11 H5 CONECT N10 3 C6 C13 C17 CONECT C11 4 C9 H6 H7 H8 CONECT O12 2 C7 H9 CONECT C13 4 N10 C14 H10 H11 CONECT C14 4 C13 N15 H12 H13 CONECT N15 3 C14 C16 C18 CONECT C16 4 N15 C17 H14 H15 CONECT C17 4 N10 C16 H16 H17 CONECT C18 3 N15 C19 O20 CONECT C19 4 C18 C21 C22 H18 CONECT O20 1 C18 CONECT C21 3 C19 C24 C28 CONECT C22 4 C19 N23 H19 H20 CONECT N23 3 C22 C29 H21 CONECT C24 3 C21 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 CL1 CONECT C27 3 C26 C28 H25 CONECT C28 3 C21 C27 H26 CONECT CL1 1 C26 CONECT C29 4 N23 C30 C31 H27 CONECT C30 4 C29 H28 H29 H30 CONECT C31 4 C29 H31 H32 H33 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 O12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C19 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 N23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C31 END HET 0RF 64 HETNAM 0RF (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methy HETNAM 2 0RF l-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin- HETNAM 3 0RF 1-yl}-3-(propan-2-ylamino)propan-1-one FORMUL 0RF C24 H32 Cl1 N5 O2 RESIDUE 0RI 67 CONECT N3 3 C21 N15 C10 CONECT C4 3 C6 C1 H4 CONECT C6 3 C4 C10 H6 CONECT C1 3 C4 C14 H1 CONECT O9 1 C17 CONECT N8 3 C28 H83 H81 CONECT N 1 C CONECT C 2 N C39 CONECT C39 3 C C38 C34 CONECT C38 3 C39 C37 H38 CONECT C34 3 C39 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C38 C36 C24 CONECT C24 4 C37 N25 C27 H24 CONECT N25 3 C24 C26 H84 CONECT C26 4 N25 C32 H6M H26 CONECT C32 4 C26 C31 C33 H32 CONECT C31 4 C32 C33 H31 H6N CONECT C33 4 C32 C31 H6O H33 CONECT C27 3 C24 C29 C23 CONECT C29 3 C27 C16 H29 CONECT C23 3 C27 C22 H23 CONECT C22 3 C23 C30 H22 CONECT C30 3 C22 F11 C16 CONECT F11 1 C30 CONECT C16 3 C29 C30 N13 CONECT N13 3 C16 C17 H13 CONECT C17 3 O9 N13 C21 CONECT C21 3 N3 C17 C20 CONECT C20 3 C21 C18 H20 CONECT C18 3 C20 C19 N15 CONECT C19 4 C18 F5 F7 F2 CONECT F5 1 C19 CONECT F7 1 C19 CONECT F2 1 C19 CONECT N15 2 N3 C18 CONECT C10 3 N3 C6 C12 CONECT C12 3 C10 C14 H12 CONECT C14 3 C1 C12 C28 CONECT C28 4 N8 C14 H28 H6L CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H83 1 N8 CONECT H81 1 N8 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H24 1 C24 CONECT H84 1 N25 CONECT H6M 1 C26 CONECT H26 1 C26 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H6N 1 C31 CONECT H6O 1 C33 CONECT H33 1 C33 CONECT H29 1 C29 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H13 1 N13 CONECT H20 1 C20 CONECT H12 1 C12 CONECT H28 1 C28 CONECT H6L 1 C28 END HET 0RI 67 HETSYN 0RI 1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phe HETSYN 2 0RI nyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3 HETSYN 3 0RI -(trifluoromethyl)-1H-pyrazole-5-carboxamide HETNAM 0RI Orladeyo FORMUL 0RI C30 H26 F4 N6 O1 RESIDUE 0RJ 17 CONECT C 3 O CA OXT CONECT O 1 C CONECT N 3 CA H2 H CONECT CA 4 C N CB HA CONECT CB 4 CA NG HB2 HB3 CONECT NG 3 CB CD HG1 CONECT CD 3 NG OE HD1 CONECT OE 1 CD CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG1 1 NG CONECT HD1 1 CD CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0RJ 17 HETNAM 0RJ 3-(formylamino)-L-alanine FORMUL 0RJ C4 H8 N2 O3 RESIDUE 0RK 55 CONECT CL2 1 C27 CONECT C27 3 CL2 C14 C31 CONECT C14 3 C27 C3 H1 CONECT C31 3 C27 C26 H2 CONECT C26 3 C31 C21 H3 CONECT C21 3 C26 O33 C3 CONECT O33 2 C21 C35 CONECT C35 4 O33 H4 H5 H6 CONECT C3 3 C14 C21 S1 CONECT S1 4 C3 O16 O17 N2 CONECT O16 1 S1 CONECT O17 1 S1 CONECT N2 3 S1 C12 C4 CONECT C12 4 N2 C19 H7 H8 CONECT C19 4 C12 C6 H9 H10 CONECT C6 3 C19 C4 C13 CONECT C4 3 N2 C6 C8 CONECT C13 3 C6 C34 C18 CONECT C34 4 C13 H11 H12 H13 CONECT C18 3 C13 C9 H14 CONECT C9 3 C18 C8 C7 CONECT C8 3 C4 C9 H15 CONECT C7 3 C9 O24 N15 CONECT O24 1 C7 CONECT N15 3 C7 C23 H16 CONECT C23 3 N15 C20 C29 CONECT C20 3 C23 C10 H17 CONECT C10 3 C20 CL1 C5 CONECT CL1 1 C10 CONECT C29 3 C23 C22 H18 CONECT C22 3 C29 C5 H19 CONECT C5 3 C10 C22 C11 CONECT C11 3 C5 O25 O30 CONECT O25 2 C11 H20 CONECT O30 1 C11 CONECT H1 1 C14 CONECT H2 1 C31 CONECT H3 1 C26 CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C35 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C34 CONECT H12 1 C34 CONECT H13 1 C34 CONECT H14 1 C18 CONECT H15 1 C8 CONECT H16 1 N15 CONECT H17 1 C20 CONECT H18 1 C29 CONECT H19 1 C22 CONECT H20 1 O25 END HET 0RK 55 HETNAM 0RK 2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4- HETNAM 2 0RK methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic HETNAM 3 0RK acid FORMUL 0RK C24 H20 Cl2 N2 O6 S1 RESIDUE 0RM 49 CONECT O16 1 C15 CONECT C15 3 O16 N14 C17 CONECT N14 3 C15 C9 H1 CONECT C9 4 N14 C5 C7 H2 CONECT C5 4 C9 S1 N4 H3 CONECT S1 2 C5 C2 CONECT C2 4 S1 C10 C6 C3 CONECT C10 4 C2 H4 H5 H6 CONECT C6 4 C2 H7 H8 H9 CONECT C3 4 C2 C11 N4 H10 CONECT C11 3 C3 O12 O13 CONECT O12 1 C11 CONECT O13 2 C11 H11 CONECT N4 3 C5 C3 H12 CONECT C7 3 C9 O8 OG CONECT O8 1 C7 CONECT OG 2 C7 H14 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 O25 C19 CONECT O25 2 C18 C26 CONECT C26 4 O25 H15 H16 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 C24 CONECT C24 4 O23 H21 H22 H23 CONECT H1 1 N14 CONECT H2 1 C9 CONECT H3 1 C5 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C3 CONECT H11 1 O13 CONECT H12 1 N4 CONECT H14 1 OG CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 END HET 0RM 49 HETSYN 0RM METHICILLIN, hydroxylated form HETNAM 0RM (2R,4S)-2-{(R)-carboxy[(2,6-dimethoxybenzoyl)amino]meth HETNAM 2 0RM yl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid FORMUL 0RM C17 H22 N2 O7 S1 RESIDUE 0RN 26 CONECT CG2 4 CB H1 H2 H3 CONECT CB 4 CG2 CG1 SAO CA CONECT CG1 4 CB H4 H5 H6 CONECT SAO 4 CB OAE OAF CAK CONECT OAE 1 SAO CONECT OAF 1 SAO CONECT CAK 4 SAO CAH N H7 CONECT CAH 4 CAK CAJ H8 H9 CONECT CAJ 3 CAH OAD N CONECT OAD 1 CAJ CONECT N 3 CAK CAJ CA CONECT CA 4 CB N C H10 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H11 CONECT H1 1 CG2 CONECT H2 1 CG2 CONECT H3 1 CG2 CONECT H4 1 CG1 CONECT H5 1 CG1 CONECT H6 1 CG1 CONECT H7 1 CAK CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CA CONECT H11 1 O END HET 0RN 26 HETSYN 0RN (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]he HETSYN 2 0RN ptane-2-carboxylic acid 4,4-dioxide HETNAM 0RN SULBACTAM FORMUL 0RN C8 H11 N1 O5 S1 RESIDUE 0RO 50 CONECT CAB 4 CAY H1 H2 H3 CONECT CAY 4 CAB CAC SAP CAL CONECT CAC 4 CAY H4 H5 H6 CONECT SAP 2 CAY CAR CONECT CAL 4 CAY NAM H7 H8 CONECT NAM 2 CAL CAR CONECT CAR 3 SAP NAM NAW CONECT NAW 3 CAR CAI CAH CONECT CAI 4 NAW CAK H13 H14 CONECT CAK 4 CAI NAX H15 H16 CONECT CAH 4 NAW CAJ H17 H18 CONECT CAJ 4 CAH NAX H19 H20 CONECT NAX 3 CAK CAJ C6 CONECT C6 3 NAX N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H21 CONECT N3 2 C2 C4 CONECT C4 3 N3 SAQ C5 CONECT SAQ 2 C4 CAS CONECT C5 3 C6 C4 CAE CONECT CAE 3 C5 CAS H22 CONECT CAS 3 SAQ CAE CAG CONECT CAG 4 CAS CAF H23 H24 CONECT CAF 4 CAG CAA H25 H26 CONECT CAA 4 CAF H27 H28 H29 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAL CONECT H8 1 CAL CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 C2 CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAG CONECT H25 1 CAF CONECT H26 1 CAF CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 0RO 50 HETNAM 0RO 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz HETNAM 2 0RO in-1-yl]-6-propylthieno[2,3-d]pyrimidine FORMUL 0RO C18 H25 N5 S2 RESIDUE 0RP 66 CONECT C1 4 C2 H4 H5 H3 CONECT C2 4 C1 C3 H6 H7 CONECT C3 4 C2 C4 N1 H1 CONECT C4 4 C3 C5 H9 H8 CONECT C5 4 C4 C6 N2 H2 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 N1 CONECT N1 3 C3 C11 C12 CONECT C12 3 N1 O1 O2 CONECT O1 1 C12 CONECT O2 2 C12 C13 CONECT C13 4 O2 C14 H14 H13 CONECT C14 4 C13 H17 H16 H15 CONECT C15 4 C8 F1 F2 F3 CONECT F1 1 C15 CONECT F2 1 C15 CONECT F3 1 C15 CONECT N2 3 C5 C16 C25 CONECT C16 4 N2 C17 H19 H18 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H20 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H21 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H22 CONECT C23 4 C21 F4 F5 F6 CONECT F4 1 C23 CONECT F5 1 C23 CONECT F6 1 C23 CONECT C24 4 C19 F7 F8 F9 CONECT F7 1 C24 CONECT F8 1 C24 CONECT F9 1 C24 CONECT C25 3 N2 O3 O4 CONECT O3 1 C25 CONECT O4 2 C25 C26 CONECT C26 4 O4 H24 H25 H23 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H3 1 C1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H1 1 C3 CONECT H9 1 C4 CONECT H8 1 C4 CONECT H2 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H14 1 C13 CONECT H13 1 C13 CONECT H17 1 C14 CONECT H16 1 C14 CONECT H15 1 C14 CONECT H19 1 C16 CONECT H18 1 C16 CONECT H20 1 C18 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H23 1 C26 END HET 0RP 66 HETSYN 0RP Torcetrapib HETNAM 0RP ethyl (2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl](metho HETNAM 2 0RP xycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihyd HETNAM 3 0RP roquinoline-1(2H )-carboxylate FORMUL 0RP C26 H25 F9 N2 O4 RESIDUE 0RQ 91 CONECT O3B 2 C3B P3B CONECT O7A 1 P3B CONECT O8A 2 P3B H1 CONECT O9A 2 P3B H2 CONECT O4B 2 C1B C4B CONECT O5B 2 C5B P1A CONECT O1A 2 P1A H3 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT O4A 1 P2A CONECT O5A 2 P2A H4 CONECT O6A 2 CCP P2A CONECT CDP 4 CBP H5 H6 H7 CONECT CEP 4 CBP H8 H9 H10 CONECT CCP 4 O6A CBP H11 H12 CONECT CAP 4 CBP C9P OAP H13 CONECT CBP 4 CDP CEP CCP CAP CONECT C1B 4 O4B C2B N9A H14 CONECT C2B 4 C1B C3B O2B H15 CONECT C3B 4 O3B C2B C4B H16 CONECT C5B 4 O5B C4B H17 H18 CONECT P3B 4 O3B O7A O8A O9A CONECT P1A 4 O5B O1A O2A O3A CONECT P2A 4 O3A O4A O5A O6A CONECT C2P 4 C3P C1P H19 H20 CONECT C3P 4 C2P N4P H21 H39 CONECT C7P 4 C6P N8P H22 H23 CONECT C6P 4 C7P C5P H24 H25 CONECT C5P 3 C6P O5P N4P CONECT C9P 3 CAP O9P N8P CONECT C4B 4 O4B C3B C5B H26 CONECT OAP 2 CAP H27 CONECT O9P 1 C9P CONECT O5P 1 C5P CONECT N8P 3 C7P C9P H28 CONECT N4P 3 C3P C5P H40 CONECT O2B 2 C2B H29 CONECT C2A 3 N1A N3A H30 CONECT C6A 3 C5M N6A N1A CONECT C5M 3 C6A C4A N7A CONECT C4A 3 C5M N3A N9A CONECT C8A 3 N9A N7A H31 CONECT N6A 3 C6A H32 H33 CONECT N1A 2 C2A C6A CONECT N3A 2 C2A C4A CONECT N9A 3 C1B C4A C8A CONECT N7A 2 C5M C8A CONECT C1P 4 C2P C H34 H35 CONECT C 3 C1P O CH3 CONECT O 1 C CONECT CH3 4 C H36 H37 H38 CONECT H1 1 O8A CONECT H2 1 O9A CONECT H3 1 O1A CONECT H4 1 O5A CONECT H5 1 CDP CONECT H6 1 CDP CONECT H7 1 CDP CONECT H8 1 CEP CONECT H9 1 CEP CONECT H10 1 CEP CONECT H11 1 CCP CONECT H12 1 CCP CONECT H13 1 CAP CONECT H14 1 C1B CONECT H15 1 C2B CONECT H16 1 C3B CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C2P CONECT H20 1 C2P CONECT H21 1 C3P CONECT H22 1 C7P CONECT H23 1 C7P CONECT H24 1 C6P CONECT H25 1 C6P CONECT H26 1 C4B CONECT H27 1 OAP CONECT H28 1 N8P CONECT H29 1 O2B CONECT H30 1 C2A CONECT H31 1 C8A CONECT H32 1 N6A CONECT H33 1 N6A CONECT H34 1 C1P CONECT H35 1 C1P CONECT H36 1 CH3 CONECT H37 1 CH3 CONECT H38 1 CH3 CONECT H39 1 C3P CONECT H40 1 N4P END HET 0RQ 91 HETSYN 0RQ dethiaacetyl-coenzyme A HETNAM 0RQ [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0RQ phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0RQ -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0RQ idene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] HETNAM 5 0RQ hydrogen phosphate FORMUL 0RQ C24 H40 N7 O17 P3 RESIDUE 0RR 45 CONECT OAA 2 CAS H1 CONECT CAS 3 OAA OAD CAO CONECT OAD 1 CAS CONECT CAO 4 CAS CAP H2 H3 CONECT CAP 4 CAO NBE H4 H5 CONECT NBE 3 CAP CAX CAZ CONECT CAX 3 NBE OAB CBA CONECT OAB 1 CAX CONECT CAZ 3 NBE SAE SAR CONECT SAE 1 CAZ CONECT SAR 2 CAZ CBA CONECT CBA 3 CAX SAR CBB CONECT CBB 3 CBA CAY CBC CONECT CAY 3 CBB OAC NBF CONECT OAC 1 CAY CONECT CBC 3 CBB CAN CBD CONECT CAN 3 CBC CAT H6 CONECT CAT 3 CAN CLF CAL CONECT CLF 1 CAT CONECT CAL 3 CAT CAM H7 CONECT CAM 3 CAL CBD H8 CONECT CBD 3 CBC CAM NBF CONECT NBF 3 CAY CBD CAQ CONECT CAQ 4 NBF CAW H9 H10 CONECT CAW 3 CAQ CAU CAV CONECT CAU 3 CAW CLG CAJ CONECT CLG 1 CAU CONECT CAJ 3 CAU CAI H11 CONECT CAI 3 CAJ CAK H12 CONECT CAK 3 CAI CAV H13 CONECT CAV 3 CAW CAK CLH CONECT CLH 1 CAV CONECT H1 1 OAA CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CAL CONECT H8 1 CAM CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAJ CONECT H12 1 CAI CONECT H13 1 CAK END HET 0RR 45 HETNAM 0RR 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-di HETNAM 2 0RR hydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidi HETNAM 3 0RR n-3-yl}propanoic acid FORMUL 0RR C21 H13 Cl3 N2 O4 S2 RESIDUE 0RS 63 CONECT C1 4 N1 H1 H2 H3 CONECT C2 4 N1 H4 H5 H6 CONECT C3 4 N1 C4 C7 H7 CONECT O1 1 C14 CONECT C11 3 C13 C10 N3 CONECT C12 3 C14 N3 N4 CONECT C13 3 C11 N4 N5 CONECT C14 3 O1 C12 C15 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 N6 H9 CONECT C18 3 C19 C20 N6 CONECT C19 3 C15 C18 H10 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 N7 H11 CONECT C22 3 C23 N7 H12 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C20 C23 C27 CONECT N1 3 C1 C2 C3 CONECT C4 4 C3 C5 H18 H19 CONECT C5 4 C4 N2 H20 H21 CONECT N2 3 C5 C6 C8 CONECT C6 4 N2 C7 H22 H23 CONECT C7 4 C3 C6 H24 H25 CONECT C8 3 N2 C9 N5 CONECT C9 3 C8 C10 H26 CONECT C10 3 C11 C9 H27 CONECT N3 3 C11 C12 H28 CONECT N4 2 C12 C13 CONECT N5 2 C13 C8 CONECT N6 2 C17 C18 CONECT N7 2 C21 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C9 CONECT H27 1 C10 CONECT H28 1 N3 END HET 0RS 63 HETNAM 0RS {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]p HETNAM 2 0RS yridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone FORMUL 0RS C28 H27 N7 O1 RESIDUE 0RT 47 CONECT FAC 1 CAZ CONECT CAZ 4 FAC FAD FAE CAM CONECT FAD 1 CAZ CONECT FAE 1 CAZ CONECT CAM 4 CAZ CAT H1 H2 CONECT CAT 3 CAM SAR CAG CONECT SAR 2 CAT C4 CONECT CAG 3 CAT C5 H3 CONECT C5 3 CAG C4 C6 CONECT C4 3 SAR C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H4 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAY CONECT NAY 3 C6 CAK CAJ CONECT CAK 4 NAY CAI H5 H6 CONECT CAI 4 CAK NAX H7 H8 CONECT CAJ 4 NAY CAH H9 H10 CONECT CAH 4 CAJ NAX H11 H12 CONECT NAX 3 CAI CAH CAS CONECT CAS 3 NAX SAQ NAN CONECT SAQ 2 CAS CBA CONECT CBA 4 SAQ CAA CAB CAL CONECT CAA 4 CBA H15 H16 H17 CONECT CAB 4 CBA H18 H19 H20 CONECT CAL 4 CBA NAN H21 H22 CONECT NAN 2 CAS CAL CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAG CONECT H4 1 C2 CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAH CONECT H12 1 CAH CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAB CONECT H21 1 CAL CONECT H22 1 CAL END HET 0RT 47 HETNAM 0RT 4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperaz HETNAM 2 0RT in-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin HETNAM 3 0RT e FORMUL 0RT C17 H20 F3 N5 S2 RESIDUE 0RU 32 CONECT NAJ 2 CAE CAQ CONECT CAE 3 NAJ CAC H1 CONECT CAC 3 CAE CAF H2 CONECT CAF 3 CAC NAK H3 CONECT NAK 2 CAF CAQ CONECT CAQ 3 NAJ NAK SAN CONECT SAN 2 CAQ CAI CONECT CAI 4 SAN CAP H4 H5 CONECT CAP 3 CAI NAL NAM CONECT NAL 3 CAP CAT H6 CONECT CAT 3 NAL CAO CAS CONECT CAO 3 CAT CAA CAG CONECT CAA 4 CAO H7 H8 H9 CONECT CAG 3 CAO CAD H10 CONECT CAD 3 CAG CAH H11 CONECT CAH 3 CAD CAS H12 CONECT CAS 3 CAT CAH CAR CONECT CAR 3 CAS OAB NAM CONECT OAB 1 CAR CONECT NAM 2 CAP CAR CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAF CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 NAL CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAG CONECT H11 1 CAD CONECT H12 1 CAH END HET 0RU 32 HETNAM 0RU 8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4 HETNAM 2 0RU (1H)-one FORMUL 0RU C14 H12 N4 O1 S1 RESIDUE 0RV 52 CONECT O 1 C CONECT C 3 O NAY CA CONECT NAY 3 C CAC CAD CONECT CAC 4 NAY H1 H2 H3 CONECT CAD 4 NAY H4 H5 H6 CONECT CA 4 C CB N H7 CONECT CB 4 CA CG H8 H9 CONECT N 3 CA CD H10 CONECT CD 4 N CG H12 H13 CONECT CG 4 CB CD SAO H14 CONECT SAO 2 CG CAT CONECT CAT 3 SAO CAV CAS CONECT CAV 3 CAT CAB CAZ CONECT CAB 4 CAV H15 H16 H17 CONECT CAS 3 CAT CAP NAN CONECT CAP 3 CAS OAE OAH CONECT OAE 2 CAP H18 CONECT OAH 1 CAP CONECT NAN 2 CAS CAZ CONECT CAZ 4 CAV NAN CBA H19 CONECT CBA 4 CAZ CAQ CAU H20 CONECT CAQ 3 CBA OAF OAI CONECT OAF 1 CAQ CONECT OAI 2 CAQ H21 CONECT CAU 4 CBA OAJ CAA H22 CONECT OAJ 2 CAU H23 CONECT CAA 4 CAU H24 H25 H26 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 N CONECT H12 1 CD CONECT H13 1 CD CONECT H14 1 CG CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 OAE CONECT H19 1 CAZ CONECT H20 1 CBA CONECT H21 1 OAI CONECT H22 1 CAU CONECT H23 1 OAJ CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAA END HET 0RV 52 HETSYN 0RV Meropenem, hydroxylated form HETNAM 0RV (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)- HETNAM 2 0RV 5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3-methyl HETNAM 3 0RV -2H-pyrro le-5-carboxylic acid FORMUL 0RV C17 H25 N3 O6 S1 RESIDUE 0RW 18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C11 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C11 3 C3 N12 C14 CONECT N12 3 C11 N13 H5 CONECT N13 2 C4 N12 CONECT C14 4 C11 H6 H7 H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 N12 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 END HET 0RW 18 HETNAM 0RW 3-methyl-2H-indazole FORMUL 0RW C8 H8 N2 RESIDUE 0RX 48 CONECT O1 1 C1 CONECT C1 3 O1 C13 N1 CONECT C13 3 C1 C21 C14 CONECT C21 3 C13 C16 H1 CONECT C16 3 C21 N4 N3 CONECT N4 3 C16 C20 C17 CONECT C20 4 N4 C19 H2 H3 CONECT C19 4 C20 O3 H4 H5 CONECT O3 2 C19 C18 CONECT C18 4 O3 C17 H6 H7 CONECT C17 4 N4 C18 H8 H9 CONECT N3 2 C16 C15 CONECT C15 3 N3 C14 H10 CONECT C14 3 C13 C15 H11 CONECT N1 3 C1 C2 H12 CONECT C2 3 N1 C12 C3 CONECT C12 3 C2 C11 H13 CONECT C11 3 C12 C5 H14 CONECT C5 3 C11 C4 O2 CONECT C4 3 C5 C3 H15 CONECT C3 3 C2 C4 H16 CONECT O2 2 C5 C6 CONECT C6 3 O2 C10 C7 CONECT C10 3 C6 C9 H17 CONECT C9 3 C10 N2 H18 CONECT N2 2 C9 C8 CONECT C8 3 N2 C7 H19 CONECT C7 3 C6 C8 H20 CONECT H1 1 C21 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C19 CONECT H5 1 C19 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 N1 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C4 CONECT H16 1 C3 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C8 CONECT H20 1 C7 END HET 0RX 48 HETNAM 0RX 2-(morpholin-4-yl)-N-[4-(pyridin-4-yloxy)phenyl]pyridin HETNAM 2 0RX e-4-carboxamide FORMUL 0RX C21 H20 N4 O3 RESIDUE 0RY 27 CONECT OAB 1 CAM CONECT CAM 3 OAB OAE CAF CONECT OAE 2 CAM H1 CONECT CAF 3 CAM CAG H2 CONECT CAG 3 CAF CAO H3 CONECT CAO 3 CAG OAD NAL CONECT OAD 1 CAO CONECT NAL 3 CAO CAP H4 CONECT CAP 3 NAL CAK CAI CONECT CAK 3 CAP CAQ H5 CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAQ 3 CAK CAJ CAN CONECT CAN 3 CAQ OAC NAA CONECT OAC 1 CAN CONECT NAA 3 CAN H9 H10 CONECT H1 1 OAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 NAA CONECT H10 1 NAA END HET 0RY 27 HETNAM 0RY (2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid FORMUL 0RY C11 H10 N2 O4 RESIDUE 0RZ 27 CONECT OAB 1 CAM CONECT CAM 3 OAB OAE CAF CONECT OAE 2 CAM H1 CONECT CAF 3 CAM CAG H2 CONECT CAG 3 CAF CAO H3 CONECT CAO 3 CAG OAD NAL CONECT OAD 1 CAO CONECT NAL 3 CAO CAP H4 CONECT CAP 3 NAL CAK CAI CONECT CAK 3 CAP CAQ H5 CONECT CAI 3 CAP CAH H6 CONECT CAH 3 CAI CAJ H7 CONECT CAJ 3 CAH CAQ H8 CONECT CAQ 3 CAK CAJ CAN CONECT CAN 3 CAQ OAC NAA CONECT OAC 1 CAN CONECT NAA 3 CAN H9 H10 CONECT H1 1 OAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAJ CONECT H9 1 NAA CONECT H10 1 NAA END HET 0RZ 27 HETNAM 0RZ (2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid FORMUL 0RZ C11 H10 N2 O4 RESIDUE 0S0 30 CONECT O01 1 C02 CONECT C02 3 O01 N03 C08 CONECT N03 3 C02 C04 H1 CONECT C04 3 N03 O05 C06 CONECT O05 2 C04 H11 CONECT C06 3 C04 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C02 C07 N09 CONECT N09 2 C08 N10 CONECT N10 2 N09 C11 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 S15 C19 CONECT S15 4 C14 O16 N17 O18 CONECT O16 1 S15 CONECT N17 3 S15 H7 H8 CONECT O18 1 S15 CONECT C19 3 C14 C20 H9 CONECT C20 3 C11 C19 H10 CONECT H1 1 N03 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 N17 CONECT H8 1 N17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 O05 END HET 0S0 30 HETNAM 0S0 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazeny HETNAM 2 0S0 l]benzenesulfonamide FORMUL 0S0 C11 H10 N4 O4 S1 RESIDUE 0S1 38 CONECT C1 4 O1 C3 C4 H CONECT O1 2 C1 HO CONECT C2 4 C3 C4 C5 HG CONECT C3 4 C1 C2 HGA H14 CONECT C4 4 C1 C2 N1 HB1 CONECT H 1 C1 CONECT HO 1 O1 CONECT C5 4 C2 C13 H15 H16 CONECT HG 1 C2 CONECT HGA 1 C3 CONECT N1 3 C4 S1 HB2 CONECT HB1 1 C4 CONECT S1 4 N1 C6 O2 O3 CONECT C6 3 S1 C7 C11 CONECT O2 1 S1 CONECT O3 1 S1 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 H10 CONECT C12 4 C9 H11 H12 H13 CONECT HB2 1 N1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT C13 3 C5 C14 H17 CONECT C14 3 C13 H18 H19 CONECT H14 1 C3 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 END HET 0S1 38 HETNAM 0S1 N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulf HETNAM 2 0S1 onamide, bound form FORMUL 0S1 C14 H19 N O3 S RESIDUE 0S2 58 CONECT C12 4 C11 H1 H2 H3 CONECT C11 4 C12 C13 N07 H4 CONECT C14 3 C15 N07 O16 CONECT C13 4 C11 H5 H6 H7 CONECT C15 4 C14 C17 C21 H8 CONECT C17 4 C15 C18 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C18 C20 C22 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C15 C20 H16 H17 CONECT C01 2 C03 C23 CONECT C02 3 C03 C06 H18 CONECT C03 3 C01 C02 S04 CONECT S04 2 C03 C05 CONECT C05 3 S04 C06 C08 CONECT C06 3 C02 C05 N07 CONECT N07 3 C11 C14 C06 CONECT C08 3 C05 O09 O10 CONECT O09 1 C08 CONECT O10 2 C08 H19 CONECT O16 1 C14 CONECT C22 4 C19 H20 H21 H22 CONECT C23 2 C01 C24 CONECT C24 4 C23 C25 C26 C27 CONECT C25 4 C24 H23 H24 H25 CONECT C26 4 C24 H26 H27 H28 CONECT C27 4 C24 H29 H30 H31 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C02 CONECT H19 1 O10 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 END HET 0S2 58 HETNAM 0S2 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcycloh HETNAM 2 0S2 exyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic HETNAM 3 0S2 acid FORMUL 0S2 C22 H31 N1 O3 S1 RESIDUE 0S3 57 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C03 N12 CONECT C03 3 C02 S04 C25 CONECT S04 2 C03 C05 CONECT C05 3 C01 S04 C06 CONECT C06 2 C05 C07 CONECT C07 2 C06 C08 CONECT C08 4 C07 C09 C10 C11 CONECT C09 4 C08 H2 H3 H4 CONECT C10 4 C08 H5 H6 H7 CONECT C11 4 C08 H8 H9 H10 CONECT N12 3 C02 C13 N14 CONECT C13 3 N12 C15 O16 CONECT N14 3 N12 C23 C24 CONECT C15 4 C13 C17 C21 H11 CONECT O16 1 C13 CONECT C17 4 C15 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 C22 H16 CONECT C20 4 C19 C21 H17 H18 CONECT C21 4 C15 C20 H19 H20 CONECT C22 4 C19 H21 H22 H23 CONECT C23 4 N14 H24 H25 H26 CONECT C24 4 N14 H27 H28 H29 CONECT C25 3 C03 O26 O27 CONECT O26 1 C25 CONECT O27 2 C25 H30 CONECT H1 1 C01 CONECT H2 1 C09 CONECT H3 1 C09 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 O27 END HET 0S3 57 HETNAM 0S3 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans HETNAM 2 0S3 -4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-car HETNAM 3 0S3 boxylic acid FORMUL 0S3 C21 H30 N2 O3 S1 RESIDUE 0S4 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O19 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C18 CONECT C9 4 C7 C12 H4 H5 CONECT C10 4 C7 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C9 H11 H12 H13 CONECT C13 3 C8 C14 H14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 O30 CONECT C16 4 C14 H15 H16 H17 CONECT C17 3 C15 C18 H18 CONECT C18 3 C8 C17 H19 CONECT O19 2 C2 C20 CONECT O22 2 N23 H20 CONECT C20 4 O19 C21 H21 H22 CONECT C21 3 C20 N23 O24 CONECT N23 3 O22 C21 H23 CONECT O24 1 C21 CONECT C25 4 C26 C27 C28 C31 CONECT C26 4 C25 H24 H25 H26 CONECT C27 4 C25 H27 H28 H29 CONECT C28 4 C25 H30 H31 H32 CONECT C29 4 O30 C31 H33 H34 CONECT O30 2 C15 C29 CONECT C31 4 C25 C29 O32 H35 CONECT O32 2 C31 H36 CONECT C33 4 C3 H37 H38 H39 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 O22 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 N23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C31 CONECT H36 1 O32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET 0S4 72 HETNAM 0S4 N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl HETNAM 2 0S4 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta HETNAM 3 0S4 mide FORMUL 0S4 C27 H39 N1 O5 RESIDUE 0S5 59 CONECT C26 3 C25 C27 H1 CONECT C25 3 C26 C24 H2 CONECT C27 3 C26 C28 H3 CONECT C24 3 C25 C23 H4 CONECT C28 3 C27 C23 H5 CONECT C23 3 C24 C28 C21 CONECT C29 3 N2 O30 H6 CONECT C21 3 C23 N20 O22 CONECT C18 3 C17 N20 O19 CONECT C11 3 C4 N13 O12 CONECT C8 4 C9 C7 H7 H8 CONECT C9 4 C8 C10 H9 H10 CONECT C15 4 C16 C14 H11 H28 CONECT C16 4 C15 C17 H12 H13 CONECT C7 4 C8 C6 H14 H15 CONECT C10 4 C9 C6 H16 H17 CONECT C14 4 C15 N13 H18 H29 CONECT C17 4 C18 C16 N13 H19 CONECT C6 4 C7 C10 C5 H20 CONECT C5 4 C6 C4 H21 H22 CONECT C3 4 C4 N2 H23 H24 CONECT C4 4 C11 C5 C3 H25 CONECT N13 3 C11 C14 C17 CONECT N20 3 C21 C18 H26 CONECT N2 3 C29 C3 O1 CONECT O30 1 C29 CONECT O22 1 C21 CONECT O19 1 C18 CONECT O12 1 C11 CONECT O1 2 N2 H27 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C24 CONECT H5 1 C28 CONECT H6 1 C29 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C14 CONECT H19 1 C17 CONECT H20 1 C6 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H25 1 C4 CONECT H26 1 N20 CONECT H27 1 O1 CONECT H28 1 C15 CONECT H29 1 C14 END HET 0S5 59 HETNAM 0S5 N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amin HETNAM 2 0S5 o]methyl}propanoyl]-L-prolinamide FORMUL 0S5 C22 H29 N3 O5 RESIDUE 0S6 47 CONECT CL1 1 C15 CONECT C15 3 CL1 C16 C13 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C12 H2 CONECT C13 3 C15 C14 H3 CONECT C14 3 C13 C12 H4 CONECT C12 3 C17 C14 C8 CONECT C8 3 C12 C5 N10 CONECT C5 3 C8 C4 C3 CONECT C4 3 C5 C7 C2 CONECT C7 4 C4 H6 H7 H8 CONECT C2 3 C4 C6 S1 CONECT C6 4 C2 H9 H10 H11 CONECT S1 2 C2 C3 CONECT C3 3 C5 S1 N9 CONECT N9 3 C3 C11 C19 CONECT C11 3 N9 C28 N27 CONECT C28 4 C11 H12 H13 H14 CONECT N27 2 C11 N21 CONECT N21 2 N27 C19 CONECT C19 3 N9 N21 C20 CONECT N10 2 C8 C20 CONECT C20 4 C19 N10 C22 H17 CONECT C22 4 C20 C23 H18 H19 CONECT C23 3 C22 O24 O25 CONECT O24 1 C23 CONECT O25 2 C23 C26 CONECT C26 4 O25 H20 H21 H22 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 END HET 0S6 47 HETNAM 0S6 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thie HETNAM 2 0S6 no[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]aceta HETNAM 3 0S6 te FORMUL 0S6 C20 H19 Cl1 N4 O2 S1 RESIDUE 0S7 39 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N24 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N5 N22 CONECT N5 3 C4 C6 H5 CONECT C6 3 N5 N7 C20 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 N18 CONECT N9 3 C8 C10 H6 CONECT C10 4 N9 C11 H7 H8 CONECT C11 4 C10 C12 H9 H10 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 N16 H13 CONECT N16 2 C15 C17 CONECT C17 3 C12 N16 H14 CONECT N18 2 C8 C19 CONECT C19 3 N18 C20 H15 CONECT C20 3 C6 C19 BR1 CONECT BR1 1 C20 CONECT N22 3 C4 N24 H16 CONECT N24 2 C2 N22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N5 CONECT H6 1 N9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 N22 END HET 0S7 39 HETNAM 0S7 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridi HETNAM 2 0S7 n-3-yl)ethyl]pyrimidine-2,4-diamine FORMUL 0S7 C15 H16 Br1 N7 RESIDUE 0S8 46 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 3 C5 C7 N27 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 N9 N25 CONECT N9 3 C8 C10 H11 CONECT C10 3 N9 N11 C23 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 N21 CONECT N13 3 C12 C14 H12 CONECT C14 4 N13 C15 H13 H14 CONECT C15 3 C14 C16 O20 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 N19 CONECT C18 4 C17 H16 H17 H18 CONECT N19 2 C17 O20 CONECT O20 2 C15 N19 CONECT N21 2 C12 C22 CONECT C22 3 N21 C23 H19 CONECT C23 3 C10 C22 BR1 CONECT BR1 1 C23 CONECT N25 3 C8 N27 H20 CONECT N27 2 C6 N25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 N9 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 CONECT H19 1 C22 CONECT H20 1 N25 END HET 0S8 46 HETNAM 0S8 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~ HETNAM 2 0S8 -[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diami HETNAM 3 0S8 ne FORMUL 0S8 C16 H20 Br1 N7 O2 RESIDUE 0S9 49 CONECT C26 3 C25 C27 H1 CONECT C25 3 C26 C24 H2 CONECT C27 3 C26 C28 H3 CONECT C24 3 C25 C23 H4 CONECT C28 3 C27 C23 H5 CONECT C3 3 C2 C4 H6 CONECT C17 3 C18 C16 H7 CONECT C11 3 C12 N10 H8 CONECT C23 3 C24 C28 C22 CONECT C12 3 C11 C13 BR1 CONECT C2 3 C3 C1 N6 CONECT C18 3 C17 C21 N19 CONECT C4 3 C3 C7 O5 CONECT C16 3 C17 N20 N15 CONECT C13 3 C12 N14 N15 CONECT C9 3 N10 N14 N8 CONECT C1 4 C2 H9 H10 H11 CONECT C22 4 C23 C21 H12 H13 CONECT C21 4 C18 C22 H14 H15 CONECT C7 4 C4 N8 H16 H17 CONECT N10 2 C11 C9 CONECT N6 2 C2 O5 CONECT N14 2 C13 C9 CONECT N20 3 C16 N19 H18 CONECT N19 2 C18 N20 CONECT N15 3 C16 C13 H19 CONECT N8 3 C9 C7 H20 CONECT O5 2 C4 N6 CONECT BR1 1 C12 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C27 CONECT H4 1 C24 CONECT H5 1 C28 CONECT H6 1 C3 CONECT H7 1 C17 CONECT H8 1 C11 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 N20 CONECT H19 1 N15 CONECT H20 1 N8 END HET 0S9 49 HETNAM 0S9 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3 HETNAM 2 0S9 -(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine FORMUL 0S9 C20 H20 Br1 N7 O1 RESIDUE 0SA 78 CONECT CL 4 CK H1 H2 H3 CONECT CK 4 CL CJ H4 H5 CONECT CJ 4 CK CI H6 H7 CONECT CI 4 CJ CH H8 H9 CONECT CH 4 CI CG H10 H11 CONECT CG 4 CH CF H12 H13 CONECT CF 4 CG CD H14 H15 CONECT CD 4 CF CC H16 H17 CONECT CC 4 CD CB H18 H19 CONECT CB 4 CC CA H20 H21 CONECT CA 4 CB S1' H22 H23 CONECT S1' 2 CA C1' CONECT C1' 4 S1' C2' O5' H24 CONECT C2' 4 C1' O2' C3' H25 CONECT O2' 2 C2' H26 CONECT C3' 4 C2' O3' C4' H27 CONECT O3' 2 C3' H28 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H29 CONECT C6' 4 C5' O6' H30 H31 CONECT O6' 2 C6' H32 CONECT C4' 4 C3' C5' O1 H33 CONECT O1 2 C4' C1 CONECT C1 4 O1 O5 C2 H34 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H35 CONECT C6 4 C5 O6 H36 H37 CONECT O6 2 C6 H38 CONECT C4 4 C5 O4 C3 H39 CONECT O4 2 C4 H40 CONECT C3 4 C4 O3 C2 H41 CONECT O3 2 C3 H42 CONECT C2 4 C1 C3 O2 H43 CONECT O2 2 C2 H44 CONECT H1 1 CL CONECT H2 1 CL CONECT H3 1 CL CONECT H4 1 CK CONECT H5 1 CK CONECT H6 1 CJ CONECT H7 1 CJ CONECT H8 1 CI CONECT H9 1 CI CONECT H10 1 CH CONECT H11 1 CH CONECT H12 1 CG CONECT H13 1 CG CONECT H14 1 CF CONECT H15 1 CF CONECT H16 1 CD CONECT H17 1 CD CONECT H18 1 CC CONECT H19 1 CC CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CA CONECT H23 1 CA CONECT H24 1 C1' CONECT H25 1 C2' CONECT H26 1 O2' CONECT H27 1 C3' CONECT H28 1 O3' CONECT H29 1 C5' CONECT H30 1 C6' CONECT H31 1 C6' CONECT H32 1 O6' CONECT H33 1 C4' CONECT H34 1 C1 CONECT H35 1 C5 CONECT H36 1 C6 CONECT H37 1 C6 CONECT H38 1 O6 CONECT H39 1 C4 CONECT H40 1 O4 CONECT H41 1 C3 CONECT H42 1 O3 CONECT H43 1 C2 CONECT H44 1 O2 END HET 0SA 78 HETNAM 0SA undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucop HETNAM 2 0SA yranoside FORMUL 0SA C23 H44 O10 S1 RESIDUE 0SB 49 CONECT C1 3 C2 C3 N24 CONECT C2 3 C1 C4 H1 CONECT C3 3 C1 C5 H2 CONECT C4 3 C2 C6 C7 CONECT C5 3 C3 C6 H3 CONECT C6 3 C4 C5 H4 CONECT C7 3 C4 N8 C9 CONECT C11 3 C12 C9 H5 CONECT C12 3 C11 C10 H6 CONECT N13 3 C14 C10 H7 CONECT C15 3 C17 C14 H8 CONECT C17 3 C15 C19 C20 CONECT C18 3 C19 N16 H9 CONECT C19 3 C17 C18 H10 CONECT C27 4 N29 C25 H11 H12 CONECT F23 1 C20 CONECT C20 4 C17 F23 F21 F22 CONECT F21 1 C20 CONECT F22 1 C20 CONECT N16 2 C18 C14 CONECT C14 3 N13 C15 N16 CONECT C10 3 C12 N13 N8 CONECT N8 2 C7 C10 CONECT C9 3 C7 C11 H13 CONECT N24 3 C1 C26 C25 CONECT C26 4 N24 C28 H14 H15 CONECT C28 4 C26 N29 H16 H17 CONECT N29 3 C27 C28 H18 CONECT C25 4 C27 N24 H20 H21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 N13 CONECT H8 1 C15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C9 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 N29 CONECT H20 1 C25 CONECT H21 1 C25 END HET 0SB 49 HETNAM 0SB N-{6-[3-(piperazin-1-yl)phenyl]pyridin-2-yl}-4-(trifluo HETNAM 2 0SB romethyl)pyridin-2-amine FORMUL 0SB C21 H20 F3 N5 RESIDUE 0SC 70 CONECT F 1 C24 CONECT C24 3 F C23 C17 CONECT C23 3 C24 C22 H1 CONECT C22 3 C23 C21 H2 CONECT C21 3 C22 N5 C18 CONECT N5 3 C21 C20 H3 CONECT C20 3 N5 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C21 C19 C17 CONECT C17 3 C24 C18 C16 CONECT C16 3 C17 N4 N3 CONECT N4 2 C16 C13 CONECT C13 3 N4 C12 C14 CONECT C12 3 C13 C11 H6 CONECT C11 3 C12 C10 H7 CONECT N3 2 C16 C15 CONECT C15 3 N3 N6 C14 CONECT N6 3 C15 C28 C25 CONECT C28 4 N6 C27 H8 H9 CONECT C27 4 C28 O1 H10 H11 CONECT O1 2 C27 C26 CONECT C26 4 O1 C25 H12 H13 CONECT C25 4 N6 C26 H14 H15 CONECT C14 3 C13 C15 N2 CONECT N2 2 C14 C10 CONECT C10 3 C11 N2 C9 CONECT C9 4 C10 N1 H16 H17 CONECT N1 3 C9 C6 C7 CONECT C6 4 N1 C5 H19 H20 CONECT C5 4 C6 C4 H21 H22 CONECT C7 4 N1 C8 H23 H24 CONECT C8 4 C7 C4 H25 H26 CONECT C4 4 C5 C8 C2 H27 CONECT C2 4 C4 O2 C3 C1 CONECT O2 2 C2 H28 CONECT C3 4 C2 H29 H30 H31 CONECT C1 4 C2 H32 H33 H34 CONECT H1 1 C23 CONECT H2 1 C22 CONECT H3 1 N5 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C8 CONECT H26 1 C8 CONECT H27 1 C4 CONECT H28 1 O2 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C3 CONECT H32 1 C1 CONECT H33 1 C1 CONECT H34 1 C1 END HET 0SC 70 HETNAM 0SC 2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyr HETNAM 2 0SC ido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2 HETNAM 3 0SC -ol FORMUL 0SC C28 H33 F1 N6 O2 RESIDUE 0SD 69 CONECT N 3 C5 C6 C8 CONECT C 4 C1 H2 H3 H4 CONECT O 2 C24 C25 CONECT C1 4 C O1 C2 C3 CONECT N1 2 C9 C13 CONECT O1 2 C1 H5 CONECT C2 4 C1 H6 H7 H8 CONECT N2 2 C14 C15 CONECT C3 4 C1 C4 C7 H9 CONECT N3 2 C12 C15 CONECT C4 4 C3 C5 H10 H11 CONECT N4 3 N5 C22 H12 CONECT C5 4 N C4 H13 H14 CONECT N5 2 N4 C20 CONECT C6 4 N C7 H15 H16 CONECT N6 3 C14 C23 C26 CONECT C7 4 C3 C6 H17 H18 CONECT C8 4 N C9 H19 H20 CONECT C9 3 N1 C8 C10 CONECT C10 3 C9 C11 H21 CONECT C11 3 C10 C12 H22 CONECT C12 3 N3 C11 C13 CONECT C13 3 N1 C12 C14 CONECT C14 3 N2 N6 C13 CONECT C15 3 N2 N3 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 H24 CONECT C19 3 C18 C20 H25 CONECT C20 3 N5 C19 C21 CONECT C21 3 C16 C20 C22 CONECT C22 3 N4 C21 H26 CONECT C23 4 N6 C24 H27 H28 CONECT C24 4 O C23 H29 H30 CONECT C25 4 O C26 H31 H32 CONECT C26 4 N6 C25 H33 H34 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C CONECT H5 1 O1 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C10 CONECT H22 1 C11 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C22 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C26 END HET 0SD 69 HETNAM 0SD 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2 HETNAM 2 0SD -d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol FORMUL 0SD C27 H33 N7 O2 RESIDUE 0SE 66 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 O34 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 C5 C9 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 N7 H10 H11 CONECT N7 3 C6 C8 C10 CONECT C8 4 N7 C9 H13 H14 CONECT C9 4 C4 C8 H15 H16 CONECT C10 4 N7 C11 H17 H18 CONECT C11 3 C10 C12 N16 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C15 N20 CONECT C15 3 C14 N16 C17 CONECT N16 2 C11 C15 CONECT C17 3 C15 N18 N28 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 C21 CONECT N20 2 C14 C19 CONECT C21 3 C19 C22 C26 CONECT C22 3 C21 N23 H21 CONECT N23 2 C22 C24 CONECT C24 3 N23 N25 N27 CONECT N25 2 C24 C26 CONECT C26 3 C21 N25 H22 CONECT N27 3 C24 H23 H24 CONECT N28 3 C17 C29 C33 CONECT C29 4 N28 C30 H25 H26 CONECT C30 4 C29 O31 H27 H28 CONECT O31 2 C30 C32 CONECT C32 4 O31 C33 H29 H30 CONECT C33 4 N28 C32 H31 H32 CONECT O34 2 C2 H33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C22 CONECT H22 1 C26 CONECT H23 1 N27 CONECT H24 1 N27 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C32 CONECT H30 1 C32 CONECT H31 1 C33 CONECT H32 1 C33 CONECT H33 1 O34 END HET 0SE 66 HETNAM 0SE 2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyri HETNAM 2 0SE do[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2- HETNAM 3 0SE ol FORMUL 0SE C24 H32 N8 O2 RESIDUE 0SF 59 CONECT C1 4 C2 H2 H3 H4 CONECT C2 4 C1 C3 H6 H5 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 O1 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C3 C7 CL1 CONECT CL1 1 C8 CONECT O1 2 C5 C9 CONECT C9 3 O1 C10 N2 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N1 H11 CONECT N1 2 C11 C12 CONECT C12 3 N1 N2 N3 CONECT N2 2 C9 C12 CONECT N3 3 C12 C13 C22 CONECT C13 4 N3 C14 H12 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 O2 CONECT C19 3 C14 C18 H17 CONECT O2 2 C18 C20 CONECT C20 4 O2 C21 F3 F4 CONECT C21 4 C20 F1 F2 H18 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C20 CONECT F4 1 C20 CONECT C22 4 N3 C23 H20 H19 CONECT C23 4 C22 C24 O3 H1 CONECT C24 4 C23 F5 F6 F7 CONECT F5 1 C24 CONECT F6 1 C24 CONECT F7 1 C24 CONECT O3 2 C23 H21 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H6 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H20 1 C22 CONECT H19 1 C22 CONECT H1 1 C23 CONECT H21 1 O3 END HET 0SF 59 HETNAM 0SF (2R)-3-{[4-(4-chloro-3-ethylphenoxy)pyrimidin-2-yl][3-( HETNAM 2 0SF 1,1,2,2-tetrafluoroethoxy)benzyl]amino}-1,1,1-trifluoro HETNAM 3 0SF propan-2-ol FORMUL 0SF C24 H21 Cl1 F7 N3 O3 RESIDUE 0SG 122 CONECT C17 4 C16 H1 H2 H3 CONECT C16 4 C17 C15 H4 H5 CONECT C15 4 C16 C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 4 C14 C12 H10 H11 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 C10 H14 H15 CONECT C10 4 C11 C9 H16 H17 CONECT C9 4 C10 C8 H18 H19 CONECT C8 4 C9 C7 H20 H21 CONECT C7 4 C8 C6 H22 H23 CONECT C6 4 C7 C5 H24 H25 CONECT C5 4 C6 C4 H26 H27 CONECT C4 3 C5 C3 H28 CONECT C3 3 C4 C2 H30 CONECT C2 4 C3 O1 C1 H32 CONECT O1 2 C2 H33 CONECT C1 4 C2 C N H34 CONECT C 4 C1 O H35 H36 CONECT O 2 C C43 CONECT C43 4 O O6 C44 H37 CONECT O6 2 C43 C47 CONECT C44 4 C43 O3 C45 H38 CONECT O3 2 C44 H39 CONECT C45 4 C44 O4 C46 H40 CONECT O4 2 C45 S CONECT S 4 O4 O9 O8 O10 CONECT O9 1 S CONECT O8 1 S CONECT O10 2 S H29 CONECT C46 4 C45 O5 C47 H41 CONECT O5 2 C46 H42 CONECT C47 4 O6 C46 C48 H43 CONECT C48 4 C47 O11 H44 H45 CONECT O11 2 C48 S1 CONECT S1 4 O11 O13 O14 O12 CONECT O13 1 S1 CONECT O14 2 S1 H31 CONECT O12 1 S1 CONECT N 3 C1 C18 H46 CONECT C18 3 N O2 C19 CONECT O2 1 C18 CONECT C19 4 C18 C20 H47 H48 CONECT C20 4 C19 C21 H49 H50 CONECT C21 4 C20 C22 H51 H52 CONECT C22 4 C21 C23 H53 H54 CONECT C23 4 C22 C24 H55 H56 CONECT C24 4 C23 C25 H57 H58 CONECT C25 4 C24 C26 H59 H60 CONECT C26 4 C25 C27 H61 H62 CONECT C27 4 C26 C28 H63 H64 CONECT C28 4 C27 C29 H65 H66 CONECT C29 4 C28 H67 H68 H69 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C7 CONECT H23 1 C7 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C4 CONECT H30 1 C3 CONECT H32 1 C2 CONECT H33 1 O1 CONECT H34 1 C1 CONECT H35 1 C CONECT H36 1 C CONECT H37 1 C43 CONECT H38 1 C44 CONECT H39 1 O3 CONECT H40 1 C45 CONECT H41 1 C46 CONECT H42 1 O5 CONECT H43 1 C47 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 N CONECT H47 1 C19 CONECT H48 1 C19 CONECT H49 1 C20 CONECT H50 1 C20 CONECT H51 1 C21 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H54 1 C22 CONECT H55 1 C23 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H58 1 C24 CONECT H59 1 C25 CONECT H60 1 C25 CONECT H61 1 C26 CONECT H62 1 C26 CONECT H63 1 C27 CONECT H64 1 C27 CONECT H65 1 C28 CONECT H66 1 C28 CONECT H67 1 C29 CONECT H68 1 C29 CONECT H69 1 C29 CONECT H29 1 O10 CONECT H31 1 O14 END HET 0SG 122 HETNAM 0SG N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosy HETNAM 2 0SG l)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide FORMUL 0SG C36 H69 N1 O14 S2 RESIDUE 0SH 129 CONECT C18 4 C17 H1 H2 H3 CONECT C17 4 C18 C16 H4 H5 CONECT C16 4 C17 C15 H6 H7 CONECT C15 4 C16 C14 H8 H9 CONECT C14 4 C15 C13 H10 H11 CONECT C13 4 C14 C12 H12 H13 CONECT C12 4 C13 C11 H14 H15 CONECT C11 4 C12 C10 H16 H17 CONECT C10 4 C11 C9 H18 H19 CONECT C9 4 C10 C8 H20 H21 CONECT C8 4 C9 C7 H22 H23 CONECT C7 4 C8 C6 H24 H25 CONECT C6 4 C7 C5 H26 H27 CONECT C5 4 C6 C4 H28 H29 CONECT C4 4 C5 O4 C3 H30 CONECT O4 2 C4 H31 CONECT C3 4 C4 O3 C2 H32 CONECT O3 2 C3 H33 CONECT C2 4 C3 C1 N2 H34 CONECT C1 4 C2 O1A H35 H36 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H37 CONECT O6A 2 C1A C5M CONECT C5M 4 O6A C6A C4A H38 CONECT C6A 4 C5M O5A H39 H40 CONECT O5A 2 C6A H41 CONECT C4A 4 C5M O4A C3A H42 CONECT O4A 2 C4A H43 CONECT C3A 4 C4A O3A C2A H44 CONECT O3A 2 C3A H45 CONECT C2A 4 C1A C3A O2A H46 CONECT O2A 2 C2A H47 CONECT N2 3 C2 CAA H48 CONECT CAA 3 N2 OAA CAB CONECT OAA 1 CAA CONECT CAB 4 CAA CAC H49 H50 CONECT CAC 4 CAB CAD H51 H52 CONECT CAD 4 CAC CAE H53 H54 CONECT CAE 4 CAD CAF H55 H56 CONECT CAF 4 CAE CAG H57 H58 CONECT CAG 4 CAF CAH H59 H60 CONECT CAH 4 CAG CAI H61 H62 CONECT CAI 4 CAH CAJ H63 H64 CONECT CAJ 4 CAI CAK H65 H66 CONECT CAK 4 CAJ CAL H67 H68 CONECT CAL 4 CAK CAM H69 H70 CONECT CAM 4 CAL CAN H71 H72 CONECT CAN 4 CAM CAO H73 H74 CONECT CAO 4 CAN CAP H75 H76 CONECT CAP 4 CAO H77 H78 H79 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C8 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C6 CONECT H28 1 C5 CONECT H30 1 C4 CONECT H31 1 O4 CONECT H32 1 C3 CONECT H33 1 O3 CONECT H34 1 C2 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H37 1 C1A CONECT H38 1 C5M CONECT H39 1 C6A CONECT H40 1 C6A CONECT H41 1 O5A CONECT H42 1 C4A CONECT H43 1 O4A CONECT H44 1 C3A CONECT H45 1 O3A CONECT H46 1 C2A CONECT H47 1 O2A CONECT H48 1 N2 CONECT H49 1 CAB CONECT H50 1 CAB CONECT H51 1 CAC CONECT H52 1 CAC CONECT H53 1 CAD CONECT H54 1 CAD CONECT H55 1 CAE CONECT H56 1 CAE CONECT H57 1 CAF CONECT H58 1 CAF CONECT H59 1 CAG CONECT H60 1 CAG CONECT H61 1 CAH CONECT H62 1 CAH CONECT H63 1 CAI CONECT H64 1 CAI CONECT H65 1 CAJ CONECT H66 1 CAJ CONECT H67 1 CAK CONECT H68 1 CAK CONECT H69 1 CAL CONECT H70 1 CAL CONECT H71 1 CAM CONECT H72 1 CAM CONECT H73 1 CAN CONECT H74 1 CAN CONECT H75 1 CAO CONECT H76 1 CAO CONECT H77 1 CAP CONECT H78 1 CAP CONECT H79 1 CAP CONECT H27 1 C6 CONECT H29 1 C5 END HET 0SH 129 HETNAM 0SH N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihyd HETNAM 2 0SH roxyoctadecan-2-yl]hexadecanamide FORMUL 0SH C40 H79 N1 O9 RESIDUE 0SI 35 CONECT C4 3 C5 C3 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C4 C6 C2 CONECT C6 3 C5 C7 C18 CONECT C11 3 C10 C12 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 O2 C16 CONECT C9 4 C10 O2 H5 H6 CONECT C10 3 C11 C9 C15 CONECT C12 3 C11 C13 H7 CONECT C13 3 C14 C12 H8 CONECT N1 3 C1 C2 H9 CONECT C3 3 C4 S1 H10 CONECT O1 1 C1 CONECT C1 3 N1 O1 C18 CONECT C2 3 C5 N1 S1 CONECT S1 2 C3 C2 CONECT O2 2 C8 C9 CONECT C15 3 C14 C10 H11 CONECT C16 3 C8 C17 H12 CONECT C17 3 C16 C18 H13 CONECT C18 3 C6 C1 C17 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C11 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 N1 CONECT H10 1 C3 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C17 END HET 0SI 35 HETNAM 0SI 8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one FORMUL 0SI C18 H13 N1 O2 S1 RESIDUE 0SJ 40 CONECT OAB 1 CAU CONECT CAU 3 OAB CAL NAY CONECT CAL 3 CAU CAF H1 CONECT CAF 3 CAL CAG H2 CONECT CAG 3 CAF CAT H3 CONECT CAT 3 CAG NAY CAW CONECT NAY 3 CAU CAT CAP CONECT CAP 4 NAY CAV H4 H5 CONECT CAV 4 CAP CAN CAM H6 CONECT CAN 4 CAV NAX H7 H8 CONECT CAM 4 CAV CAW H9 H10 CONECT CAW 4 CAT CAM CAO H11 CONECT CAO 4 CAW NAX H12 H13 CONECT NAX 3 CAN CAO CAQ CONECT CAQ 3 NAX OAA CAR CONECT OAA 1 CAQ CONECT CAR 3 CAQ CAH CAI CONECT CAH 3 CAR CAJ H14 CONECT CAJ 3 CAH CAS H15 CONECT CAS 3 CAJ CL1 CAK CONECT CL1 1 CAS CONECT CAK 3 CAS CAI H19 CONECT CAI 3 CAR CAK H20 CONECT H1 1 CAL CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAV CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAW CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H19 1 CAK CONECT H20 1 CAI END HET 0SJ 40 HETNAM 0SJ (1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1, HETNAM 2 0SJ 5-methanopyrido[1,2-a][1,5]diazocin-8-one FORMUL 0SJ C18 H17 Cl1 N2 O2 RESIDUE 0SK 46 CONECT NBE 3 OAE CAX H1 CONECT OAE 2 NBE H2 CONECT CAX 3 NBE CBB CAJ CONECT CBB 3 CAX SAV CBA CONECT SAV 2 CBB CAY CONECT CAJ 3 CAX CAW H3 CONECT CAW 3 CAJ CBG CAK CONECT CBG 4 CAW FAG FAH FAF CONECT FAG 1 CBG CONECT FAH 1 CBG CONECT FAF 1 CBG CONECT CAK 3 CAW CBA H4 CONECT CBA 3 CBB CAK CAZ CONECT CAZ 3 CBA OAD NAR CONECT OAD 1 CAZ CONECT NAR 2 CAZ CAY CONECT CAY 3 SAV NAR NBF CONECT NBF 3 CAY CAM CAL CONECT CAM 4 NBF CAO H5 H6 CONECT CAO 4 CAM CBH H7 H8 CONECT CAL 4 NBF CAN H9 H10 CONECT CAN 4 CAL CBH H11 H12 CONECT CBH 4 CAO CAN OAT OAS CONECT OAT 2 CBH CBD CONECT OAS 2 CBH CAP CONECT CAP 4 OAS CBD H13 H14 CONECT CBD 4 OAT CAP CAA H15 CONECT CAA 4 CBD H16 H17 H18 CONECT H1 1 NBE CONECT H2 1 OAE CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAP CONECT H14 1 CAP CONECT H15 1 CBD CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 0SK 46 HETNAM 0SK 8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[ HETNAM 2 0SK 4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4 HETNAM 3 0SK -one FORMUL 0SK C17 H18 F3 N3 O4 S RESIDUE 0SL 39 CONECT CAK 3 CAS CAQ H1 CONECT CAS 3 CAK CAI CAR CONECT CAI 3 CAS CAF H2 CONECT CAF 3 CAI CAE H3 CONECT CAE 3 CAF CAH H4 CONECT CAH 3 CAE CAR H5 CONECT CAR 3 CAS CAH CAJ CONECT CAJ 3 CAR CAG H6 CONECT CAG 3 CAJ CAQ H7 CONECT CAQ 3 CAK CAG SAV CONECT SAV 4 CAQ OAB OAC NAU CONECT OAB 1 SAV CONECT OAC 1 SAV CONECT NAU 3 SAV CAO CAN CONECT CAO 4 NAU CAT H8 H9 CONECT CAN 4 NAU CAL H10 H11 CONECT CAL 4 CAN CAM H12 H13 CONECT CAM 4 CAL CAT H14 H15 CONECT CAT 4 CAO CAM CAP H16 CONECT CAP 3 CAT OAD OAA CONECT OAD 1 CAP CONECT OAA 2 CAP H17 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAF CONECT H4 1 CAE CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 CAG CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAT CONECT H17 1 OAA END HET 0SL 39 HETNAM 0SL (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic HETNAM 2 0SL acid FORMUL 0SL C16 H17 N1 O4 S1 RESIDUE 0SM 94 CONECT C1 4 O3P CBV H11C H12C CONECT C3 4 CBU H31C H32C H33C CONECT C4 4 C5 O4P H41C H42C CONECT C5 4 C4 N H51C H52C CONECT C6 4 N H61C H62C H63C CONECT C7 4 N H71C H72C H73C CONECT C8 4 N H81C H82C H83C CONECT C11 3 C12 O11 NBQ CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 H281 H282 H283 CONECT N 4 C5 C6 C7 C8 CONECT O2 2 CBU H2 CONECT O11 1 C11 CONECT O1P 2 P H1P CONECT O2P 1 P CONECT O3P 2 C1 P CONECT NBQ 3 C11 CBV HBQ CONECT O4P 2 C4 P CONECT CBV 4 C1 NBQ CBU HBV CONECT P 4 O1P O2P O3P O4P CONECT CBU 4 C3 O2 CBV HBU CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT HBV 1 CBV CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT HBU 1 CBU CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H63C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H83C 1 C8 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HBQ 1 NBQ CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H2 1 O2 CONECT H1P 1 O1P END HET 0SM 94 HETSYN 0SM N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE HETNAM 0SM TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL HETNAM 2 0SM -BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM FORMUL 0SM C27 H58 N2 O6 P1 1+ RESIDUE 0SN 62 CONECT C23 3 C24 C22 H23 CONECT C27 3 C26 C22 H27 CONECT C24 3 C23 C25 H24 CONECT C26 3 C27 C25 H26 CONECT C5 3 C6 C4 H5 CONECT C6 3 C5 C7 H6 CONECT C8 3 C7 C9 H8 CONECT C22 3 C23 C27 C21 CONECT C25 3 C24 C26 C28 CONECT C4 3 C5 C9 N3 CONECT C7 3 C6 C8 N11 CONECT C9 3 C8 C4 S10 CONECT C2 3 C1 N3 S10 CONECT C12 3 C14 N11 O13 CONECT C17 3 C19 N16 O18 CONECT C30 3 C29 O31 O32 CONECT C33 3 C29 O34 O35 CONECT C1 4 C2 H11C H12C H13C CONECT C21 4 C22 C20 H211 H212 CONECT C28 4 C25 C29 H281 H282 CONECT C14 4 C12 C15 H141 H142 CONECT C19 4 C17 C20 H191 H192 CONECT C20 4 C21 C19 H201 H202 CONECT C15 4 C14 N16 H151 H152 CONECT C29 4 C30 C33 C28 H29 CONECT N3 2 C4 C2 CONECT N11 3 C7 C12 H11 CONECT N16 3 C17 C15 H16 CONECT O13 1 C12 CONECT O18 1 C17 CONECT O31 1 C30 CONECT O34 1 C33 CONECT O32 2 C30 H32 CONECT O35 2 C33 H35 CONECT S10 2 C9 C2 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H11 1 N11 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H16 1 N16 CONECT H29 1 C29 CONECT H32 1 O32 CONECT H35 1 O35 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H151 1 C15 CONECT H152 1 C15 END HET 0SN 62 HETNAM 0SN {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXO HETNAM 2 0SN PROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID FORMUL 0SN C25 H27 N3 O6 S1 RESIDUE 0SO 66 CONECT O27 1 C25 CONECT C25 3 O27 O26 N24 CONECT O26 2 C25 C28 CONECT C28 4 O26 C31 C30 C29 CONECT C31 4 C28 H1 H2 H3 CONECT C30 4 C28 H4 H5 H6 CONECT C29 4 C28 H7 H8 H9 CONECT N24 3 C25 C23 H34 CONECT C23 4 N24 C22 H10 H35 CONECT C22 4 C23 C21 H11 H12 CONECT C21 4 C22 N19 H13 H14 CONECT N19 3 C21 C18 H15 CONECT C18 3 N19 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C11 H16 CONECT C11 3 N17 C12 N8 CONECT C12 3 C11 C10 H17 CONECT C10 3 C12 C13 N9 CONECT C13 4 C10 C16 C15 C14 CONECT C16 4 C13 H18 H19 H20 CONECT C15 4 C13 H21 H22 H23 CONECT C14 4 C13 H24 H25 H26 CONECT N9 2 C10 N8 CONECT N8 3 C11 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H27 CONECT C6 3 C4 C5 H28 CONECT C5 3 C6 C3 H29 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H30 H31 H32 CONECT C1 3 C2 C3 H33 CONECT H1 1 C31 CONECT H2 1 C31 CONECT H3 1 C31 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C30 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C29 CONECT H10 1 C23 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N19 CONECT H16 1 N17 CONECT H17 1 C12 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C2 CONECT H28 1 C6 CONECT H29 1 C5 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C7 CONECT H33 1 C1 CONECT H34 1 N24 CONECT H35 1 C23 END HET 0SO 66 HETNAM 0SO tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyr HETNAM 2 0SO azol-5-yl]carbamoyl}amino)propyl]carbamate FORMUL 0SO C23 H35 N5 O3 RESIDUE 0SP 56 CONECT OXT 2 P HOXT CONECT P 4 OXT OP1 OP2 O5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' H2' H2'A CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CA1 HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S1 2 S2 CG1 CONECT S2 2 S1 CG2 CONECT CA1 4 N6 CB1 HA1 HA1A CONECT CB1 4 CA1 CG1 HB1 HB1A CONECT CG1 4 S1 CB1 HG1 HG1A CONECT CA2 4 CB2 HA2 HA2A HA2B CONECT CB2 4 CA2 CG2 HB2 HB2A CONECT CG2 4 S2 CB2 HG2 HG2A CONECT HOXT 1 OXT CONECT HOP1 1 OP1 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT HA1 1 CA1 CONECT HA1A 1 CA1 CONECT HB1 1 CB1 CONECT HB1A 1 CB1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HA2 1 CA2 CONECT HA2A 1 CA2 CONECT HA2B 1 CA2 CONECT HB2 1 CB2 CONECT HB2A 1 CB2 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 END HET 0SP 56 HETNAM 0SP 2'-deoxy-N-[3-(propyldisulfanyl)propyl]adenosine 5'-(di HETNAM 2 0SP hydrogen phosphate) FORMUL 0SP C16 H26 N5 O6 P1 S2 RESIDUE 0SQ 40 CONECT O14 1 C12 CONECT C12 3 O14 N13 N11 CONECT N13 3 C12 H1 H2 CONECT N11 3 C12 C1 H3 CONECT C1 3 N11 C3 N2 CONECT C3 3 C1 C5 H4 CONECT C5 3 C3 C6 N4 CONECT C6 4 C5 C9 C8 C7 CONECT C9 4 C6 H5 H6 H7 CONECT C8 4 C6 H8 H9 H10 CONECT C7 4 C6 H11 H12 H13 CONECT N4 2 C5 N2 CONECT N2 3 C1 N4 C10 CONECT C10 3 N2 C19 C16 CONECT C19 3 C10 C18 H14 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C20 C15 CONECT C20 4 C17 H16 H17 H18 CONECT C15 3 C17 C16 H19 CONECT C16 3 C10 C15 H20 CONECT H1 1 N13 CONECT H2 1 N13 CONECT H3 1 N11 CONECT H4 1 C3 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C15 CONECT H20 1 C16 END HET 0SQ 40 HETNAM 0SQ 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 0SQ C15 H20 N4 O1 RESIDUE 0SR 62 CONECT O28 1 C17 CONECT C17 3 O28 N16 N18 CONECT N16 3 C17 C10 H1 CONECT C10 3 N16 C11 N7 CONECT C11 3 C10 C9 H2 CONECT C9 3 C11 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H3 H4 H5 CONECT C14 4 C12 H6 H7 H8 CONECT C13 4 C12 H9 H10 H11 CONECT N8 2 C9 N7 CONECT N7 3 C10 N8 C4 CONECT C4 3 N7 C2 C6 CONECT C2 3 C4 C1 H12 CONECT C6 3 C4 C5 H13 CONECT C5 3 C6 C3 H14 CONECT C3 3 C5 C29 C1 CONECT C29 4 C3 H15 H16 H17 CONECT C1 3 C2 C3 H18 CONECT N18 3 C17 C19 H19 CONECT C19 4 N18 C20 H20 H21 CONECT C20 4 C19 C21 H22 H23 CONECT C21 4 C20 N22 H24 H25 CONECT N22 3 C21 C27 C25 CONECT C27 4 N22 C26 H27 H28 CONECT C26 4 C27 O24 H29 H30 CONECT O24 2 C26 C23 CONECT C23 4 O24 C25 H31 H32 CONECT C25 4 N22 C23 H33 H34 CONECT H1 1 N16 CONECT H2 1 C11 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C2 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C1 CONECT H19 1 N18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H33 1 C25 CONECT H34 1 C25 END HET 0SR 62 HETNAM 0SR 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0SR 3-(morpholin-4-yl)propyl]urea FORMUL 0SR C22 H33 N5 O2 RESIDUE 0SS 96 CONECT O31 1 C29 CONECT C29 3 O31 N30 N28 CONECT N30 3 C29 C32 H1 CONECT C32 3 N30 N35 C33 CONECT N35 3 C32 C41 N36 CONECT C41 3 N35 C46 C42 CONECT C46 3 C41 C45 H2 CONECT C45 3 C46 C44 H3 CONECT C44 3 C45 C47 C43 CONECT C47 4 C44 H4 H5 H6 CONECT C43 3 C44 C42 H7 CONECT C42 3 C41 C43 H8 CONECT N36 2 N35 C34 CONECT C34 3 N36 C37 C33 CONECT C37 4 C34 C40 C39 C38 CONECT C40 4 C37 H9 H10 H11 CONECT C39 4 C37 H12 H13 H14 CONECT C38 4 C37 H15 H16 H17 CONECT C33 3 C32 C34 H18 CONECT N28 3 C29 C27 H19 CONECT C27 4 N28 C26 H20 H21 CONECT C26 4 C27 N24 H22 H23 CONECT N24 3 C26 C23 C25 CONECT C23 4 N24 C21 H25 H26 CONECT C21 4 C23 N19 H27 H28 CONECT C25 4 N24 C22 H29 H30 CONECT C22 4 C25 N19 H31 H32 CONECT N19 3 C21 C22 C18 CONECT C18 3 N19 O20 N17 CONECT O20 1 C18 CONECT N17 3 C18 C10 H33 CONECT C10 3 N17 C12 N8 CONECT C12 3 C10 C11 H34 CONECT C11 3 C12 C13 N9 CONECT C13 4 C11 C16 C15 C14 CONECT C16 4 C13 H35 H36 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT N9 2 C11 N8 CONECT N8 3 C10 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H44 CONECT C6 3 C4 C5 H45 CONECT C5 3 C6 C3 H46 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H47 H48 H49 CONECT C1 3 C2 C3 H50 CONECT H1 1 N30 CONECT H2 1 C46 CONECT H3 1 C45 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H7 1 C43 CONECT H8 1 C42 CONECT H9 1 C40 CONECT H10 1 C40 CONECT H11 1 C40 CONECT H12 1 C39 CONECT H13 1 C39 CONECT H14 1 C39 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C33 CONECT H19 1 N28 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 N17 CONECT H34 1 C12 CONECT H35 1 C16 CONECT H36 1 C16 CONECT H37 1 C16 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C2 CONECT H45 1 C6 CONECT H46 1 C5 CONECT H47 1 C7 CONECT H48 1 C7 CONECT H49 1 C7 CONECT H50 1 C1 END HET 0SS 96 HETNAM 0SS N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[ HETNAM 2 0SS 2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca HETNAM 3 0SS rbamoyl}amino)ethyl]piperazine-1-carboxamide FORMUL 0SS C36 H49 N9 O2 RESIDUE 0ST 59 CONECT O21 1 C18 CONECT C18 3 O21 N17 N19 CONECT N17 3 C18 C11 H1 CONECT C11 3 N17 C12 N8 CONECT C12 3 C11 C10 H2 CONECT C10 3 C12 C13 N9 CONECT C13 4 C10 C16 C15 C14 CONECT C16 4 C13 H3 H4 H5 CONECT C15 4 C13 H6 H7 H8 CONECT C14 4 C13 H9 H10 H11 CONECT N9 2 C10 N8 CONECT N8 3 C11 N9 C4 CONECT C4 3 N8 C2 C6 CONECT C2 3 C4 C1 H12 CONECT C6 3 C4 C5 H13 CONECT C5 3 C6 C3 H14 CONECT C3 3 C5 C7 C1 CONECT C7 4 C3 H15 H16 H17 CONECT C1 3 C2 C3 H18 CONECT N19 3 C18 C20 H19 CONECT C20 4 N19 C22 H20 H21 CONECT C22 4 C20 N23 H22 H23 CONECT N23 3 C22 C28 C26 CONECT C28 4 N23 C27 H25 H26 CONECT C27 4 C28 O25 H27 H28 CONECT O25 2 C27 C24 CONECT C24 4 O25 C26 H29 H30 CONECT C26 4 N23 C24 H31 H32 CONECT H1 1 N17 CONECT H2 1 C12 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C2 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C7 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C1 CONECT H19 1 N19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C26 CONECT H32 1 C26 END HET 0ST 59 HETNAM 0ST 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0ST 2-(morpholin-4-yl)ethyl]urea FORMUL 0ST C21 H31 N5 O2 RESIDUE 0SU 47 CONECT O23 1 C18 CONECT C18 3 O23 N19 N17 CONECT N19 3 C18 C20 H1 CONECT C20 4 N19 C21 H2 H3 CONECT C21 4 C20 O22 H4 H5 CONECT O22 2 C21 H6 CONECT N17 3 C18 C10 H7 CONECT C10 3 N17 C11 N7 CONECT C11 3 C10 C9 H8 CONECT C9 3 C11 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H9 H10 H11 CONECT C14 4 C12 H12 H13 H14 CONECT C13 4 C12 H15 H16 H17 CONECT N8 2 C9 N7 CONECT N7 3 C10 N8 C4 CONECT C4 3 N7 C2 C6 CONECT C2 3 C4 C1 H18 CONECT C6 3 C4 C5 H19 CONECT C5 3 C6 C3 H20 CONECT C3 3 C5 C16 C1 CONECT C16 4 C3 H21 H22 H23 CONECT C1 3 C2 C3 H24 CONECT H1 1 N19 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 O22 CONECT H7 1 N17 CONECT H8 1 C11 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C2 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C1 END HET 0SU 47 HETNAM 0SU 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 0SU 2-hydroxyethyl)urea FORMUL 0SU C17 H24 N4 O2 RESIDUE 0SV 56 CONECT O20 1 C18 CONECT C18 3 O20 N19 N17 CONECT N19 3 C18 C21 H1 CONECT C21 4 N19 C22 H2 H3 CONECT C22 4 C21 C23 H4 H5 CONECT C23 4 C22 C24 H6 H7 CONECT C24 4 C23 C25 H8 H9 CONECT C25 4 C24 O26 H10 H11 CONECT O26 2 C25 H12 CONECT N17 3 C18 C1 H13 CONECT C1 3 N17 N5 C2 CONECT N5 3 C1 N4 C6 CONECT N4 2 N5 C3 CONECT C3 3 N4 C12 C2 CONECT C12 4 C3 C15 C14 C13 CONECT C15 4 C12 H14 H15 H16 CONECT C14 4 C12 H17 H18 H19 CONECT C13 4 C12 H20 H21 H22 CONECT C2 3 C1 C3 H23 CONECT C6 3 N5 C11 C10 CONECT C11 3 C6 C9 H24 CONECT C9 3 C11 C7 H25 CONECT C7 3 C9 C16 C8 CONECT C16 4 C7 H26 H27 H28 CONECT C8 3 C7 C10 H29 CONECT C10 3 C6 C8 H30 CONECT H1 1 N19 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 O26 CONECT H13 1 N17 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C2 CONECT H24 1 C11 CONECT H25 1 C9 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C16 CONECT H29 1 C8 CONECT H30 1 C10 END HET 0SV 56 HETNAM 0SV 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-( HETNAM 2 0SV 5-hydroxypentyl)urea FORMUL 0SV C20 H30 N4 O2 RESIDUE 0SW 34 CONECT N11 3 C10 C12 H1 CONECT C10 3 N11 C2 N8 CONECT C2 3 C10 C4 C1 CONECT C4 3 C2 C6 H2 CONECT C6 3 C4 C5 H3 CONECT C5 3 C6 C3 H4 CONECT C3 3 C5 C1 H5 CONECT N8 2 C10 C7 CONECT C7 3 N8 N9 H6 CONECT N9 2 C7 C1 CONECT C1 3 C2 C3 N9 CONECT C12 4 N11 C13 H7 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 3 C13 C19 C17 CONECT C19 3 C14 C18 H11 CONECT C18 3 C19 C16 H12 CONECT C16 3 C18 C15 H13 CONECT C15 3 C16 C17 H14 CONECT C17 3 C14 C15 H15 CONECT H1 1 N11 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C3 CONECT H6 1 C7 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C17 END HET 0SW 34 HETNAM 0SW N-(2-phenylethyl)quinazolin-4-amine FORMUL 0SW C16 H15 N3 RESIDUE 0SX 32 CONECT CAH 4 CAF CAT H1 H2 CONECT CAF 4 CAH CAG H3 H4 CONECT CAG 4 CAF NAJ H5 H6 CONECT NAJ 3 CAG CAT H7 CONECT CAT 4 CAH NAJ CAN H9 CONECT CAN 3 CAT NAI NAK CONECT NAI 2 CAN CAR CONECT CAR 3 NAI CAQ CAS CONECT CAQ 3 CAR CAE CAP CONECT CAE 3 CAQ CAM H10 CONECT CAM 3 CAE CL CAC CONECT CL 1 CAM CONECT CAC 3 CAM CAD H11 CONECT CAD 3 CAC CAP H12 CONECT CAP 3 CAQ CAD OAL CONECT OAL 2 CAP CAS CONECT CAS 3 CAR OAL CAO CONECT CAO 3 CAS OAA NAK CONECT OAA 1 CAO CONECT NAK 3 CAN CAO H13 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 NAJ CONECT H9 1 CAT CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAD CONECT H13 1 NAK END HET 0SX 32 HETNAM 0SX 8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyr HETNAM 2 0SX imidin-4(3H)-one FORMUL 0SX C14 H12 Cl1 N3 O2 RESIDUE 0SY 27 CONECT CAF 3 CAO CAN H1 CONECT CAO 3 CAF CAL CAP CONECT CAL 3 CAO OAA NAJ CONECT OAA 1 CAL CONECT NAJ 3 CAL CAG H2 CONECT CAG 4 NAJ CAH H3 H10 CONECT CAH 4 CAG CAP H4 H11 CONECT CAP 3 CAO CAH NAK CONECT NAK 3 CAP CAN H5 CONECT CAN 3 CAF NAK CAM CONECT CAM 3 CAN CAD CAE CONECT CAD 3 CAM CAB H6 CONECT CAB 3 CAD NAI H7 CONECT NAI 2 CAB CAC CONECT CAC 3 NAI CAE H8 CONECT CAE 3 CAM CAC H9 CONECT H1 1 CAF CONECT H2 1 NAJ CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 NAK CONECT H6 1 CAD CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAE CONECT H10 1 CAG CONECT H11 1 CAH END HET 0SY 27 HETNAM 0SY 2-(pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]py HETNAM 2 0SY ridin-4-one FORMUL 0SY C12 H11 N3 O1 RESIDUE 0SZ 37 CONECT OAA 2 CAP H1 CONECT CAP 3 OAA OAD CAQ CONECT OAD 1 CAP CONECT CAQ 3 CAP CAL CAH CONECT CAL 3 CAQ CAT H2 CONECT CAH 3 CAQ CAG H3 CONECT CAG 3 CAH CAK H4 CONECT CAK 3 CAG CAT H5 CONECT CAT 3 CAL CAK SAV CONECT SAV 4 CAT OAB OAC NAU CONECT OAB 1 SAV CONECT OAC 1 SAV CONECT NAU 3 SAV CAN CAO CONECT CAN 4 NAU CAM H6 H7 CONECT CAM 4 CAN CAR H8 H9 CONECT CAR 3 CAM CAI CAS CONECT CAI 3 CAR CAE H10 CONECT CAE 3 CAI CAF H11 CONECT CAF 3 CAE CAJ H12 CONECT CAJ 3 CAF CAS H13 CONECT CAS 3 CAR CAJ CAO CONECT CAO 4 NAU CAS H14 H15 CONECT H1 1 OAA CONECT H2 1 CAL CONECT H3 1 CAH CONECT H4 1 CAG CONECT H5 1 CAK CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAI CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAJ CONECT H14 1 CAO CONECT H15 1 CAO END HET 0SZ 37 HETNAM 0SZ 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid FORMUL 0SZ C16 H15 N1 O4 S1 RESIDUE 0T0 41 CONECT CAN 4 CAM NAV H1 H2 CONECT CAM 4 CAN CAT H3 H4 CONECT CAT 3 CAM CAJ CAU CONECT CAJ 3 CAT CAE H5 CONECT CAE 3 CAJ CAF H6 CONECT CAF 3 CAE CAK H7 CONECT CAK 3 CAF CAU H8 CONECT CAU 3 CAT CAK CAO CONECT CAO 4 CAU NAV H9 H10 CONECT NAV 3 CAN CAO SAW CONECT SAW 4 NAV OAC OAD CAS CONECT OAC 1 SAW CONECT OAD 1 SAW CONECT CAS 3 SAW CAL CAI CONECT CAL 3 CAS CAR H11 CONECT CAI 3 CAS CAG H12 CONECT CAG 3 CAI CAH H13 CONECT CAH 3 CAG CAR H14 CONECT CAR 3 CAL CAH CAQ CONECT CAQ 3 CAR OAB NAP CONECT OAB 1 CAQ CONECT NAP 3 CAQ CAA H15 CONECT CAA 4 NAP H16 H17 H18 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAJ CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAK CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAL CONECT H12 1 CAI CONECT H13 1 CAG CONECT H14 1 CAH CONECT H15 1 NAP CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 0T0 41 HETNAM 0T0 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylben HETNAM 2 0T0 zamide FORMUL 0T0 C17 H18 N2 O3 S1 RESIDUE 0T1 86 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5M N9A CONECT C5M 3 C4A C6A N7A CONECT C6A 3 N1A C5M N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5M C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H5 CONECT C2B 4 C1B O2B C3B H6 CONECT O2B 2 C2B H7 CONECT C3B 4 C2B O3B C4B H8 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H9 CONECT O8A 1 P3B CONECT O9A 2 P3B H10 CONECT C4B 4 C3B O4B C5B H11 CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H12 H13 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 1 P1A CONECT O2A 2 P1A H14 CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 2 P2A H15 CONECT O5A 1 P2A CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H16 H17 CONECT CDP 4 CBP H18 H19 H20 CONECT CEP 4 CBP H21 H22 H23 CONECT CAP 4 CBP OAP C9P H24 CONECT OAP 2 CAP H25 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H26 CONECT C7P 4 N8P C6P H27 H28 CONECT C6P 4 C7P C5P H29 H30 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H31 CONECT C3P 4 N4P C2P H32 H33 CONECT C2P 4 C3P C1P H34 H35 CONECT C1P 4 C2P H36 H37 H38 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 C1B CONECT H6 1 C2B CONECT H7 1 O2B CONECT H8 1 C3B CONECT H9 1 O7A CONECT H10 1 O9A CONECT H11 1 C4B CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O2A CONECT H15 1 O4A CONECT H16 1 CCP CONECT H17 1 CCP CONECT H18 1 CDP CONECT H19 1 CDP CONECT H20 1 CDP CONECT H21 1 CEP CONECT H22 1 CEP CONECT H23 1 CEP CONECT H24 1 CAP CONECT H25 1 OAP CONECT H26 1 N8P CONECT H27 1 C7P CONECT H28 1 C7P CONECT H29 1 C6P CONECT H30 1 C6P CONECT H31 1 N4P CONECT H32 1 C3P CONECT H33 1 C3P CONECT H34 1 C2P CONECT H35 1 C2P CONECT H36 1 C1P CONECT H37 1 C1P CONECT H38 1 C1P END HET 0T1 86 HETSYN 0T1 DETHIACOENZYME A HETNAM 0T1 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phos HETNAM 2 0T1 phonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R) HETNAM 3 0T1 -2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanyl HETNAM 4 0T1 idene-3-(propylamino)propyl]amino]butyl] hydrogen phosp HETNAM 5 0T1 hate FORMUL 0T1 C22 H38 N7 O16 P3 RESIDUE 0T2 64 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C26 CONECT C3 3 N2 C4 C25 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F7 C8 CONECT F7 1 C6 CONECT C8 3 C6 N9 C25 CONECT N9 3 C8 C10 H6 CONECT C10 3 N9 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C23 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 O17 C23 CONECT O17 2 C16 C18 CONECT C18 4 O17 C19 C20 C21 CONECT C19 4 C18 H10 H11 H12 CONECT C20 4 C18 H13 H14 H15 CONECT C21 2 C18 N22 CONECT N22 1 C21 CONECT C23 3 C12 C16 CL2 CONECT CL2 1 C23 CONECT C25 3 C3 C8 H16 CONECT C26 3 N2 C27 N40 CONECT C27 3 C26 C28 H17 CONECT C28 3 C27 C29 H18 CONECT C29 3 C28 N30 C39 CONECT N30 2 C29 C31 CONECT C31 3 N30 N32 S38 CONECT N32 3 C31 C33 H19 CONECT C33 3 N32 O34 C35 CONECT O34 1 C33 CONECT C35 4 C33 C36 C37 H20 CONECT C36 4 C35 C37 H21 H22 CONECT C37 4 C35 C36 H23 H24 CONECT S38 2 C31 C39 CONECT C39 3 C29 S38 N40 CONECT N40 2 C26 C39 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N9 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 N32 CONECT H20 1 C35 CONECT H21 1 C36 CONECT H22 1 C36 CONECT H23 1 C37 CONECT H24 1 C37 END HET 0T2 64 HETNAM 0T2 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopr HETNAM 2 0T2 opylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(me HETNAM 3 0T2 thyl)amino]-2-fluorophenyl}benzamide FORMUL 0T2 C28 H24 Cl1 F1 N6 O3 S1 RESIDUE 0T3 30 CONECT C01 4 C02 C09 H1 H2 CONECT C02 4 C01 C03 H3 H4 CONECT C03 4 C02 N04 C10 H5 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 N06 H6 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H7 CONECT C08 3 N04 C07 C09 CONECT C09 4 C01 C08 H8 H9 CONECT C10 3 C03 C11 C15 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H12 CONECT C15 3 C10 C14 H13 CONECT C16 2 C13 N17 CONECT N17 1 C16 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C05 CONECT H7 1 C07 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C14 CONECT H13 1 C15 END HET 0T3 30 HETSYN 0T3 fadrozole HETNAM 0T3 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]be HETNAM 2 0T3 nzonitrile FORMUL 0T3 C14 H13 N3 RESIDUE 0T4 38 CONECT O15 1 C14 CONECT C14 3 O15 C4 N13 CONECT C4 3 C14 C5 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 F29 F27 F28 CONECT F29 1 C7 CONECT F27 1 C7 CONECT F28 1 C7 CONECT C1 3 C6 C2 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 N8 CONECT N8 3 C2 O10 H141 CONECT O10 2 N8 H151 CONECT N13 3 C14 C12 H6 CONECT C12 4 N13 C13 C20 H7 CONECT C13 4 C12 H8 H9 H10 CONECT C20 3 C12 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C20 C24 H15 CONECT H1 1 C5 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H6 1 N13 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H141 1 N8 CONECT H151 1 O10 END HET 0T4 38 HETNAM 0T4 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromet HETNAM 2 0T4 hyl)benzamide FORMUL 0T4 C16 H15 F3 N2 O2 RESIDUE 0T5 37 CONECT O38 1 N8 CONECT N8 3 O38 O10 C2 CONECT O10 1 N8 CONECT C2 3 N8 C1 C3 CONECT C1 3 C2 C6 H11 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 F28 F27 F29 CONECT F28 1 C7 CONECT F27 1 C7 CONECT F29 1 C7 CONECT C5 3 C6 C4 H51 CONECT C3 3 C2 C4 H31 CONECT C4 3 C5 C3 C14 CONECT C14 3 C4 O15 N13 CONECT O15 1 C14 CONECT N13 3 C14 C12 H131 CONECT C12 4 N13 C13 C20 H121 CONECT C13 4 C12 H132 H134 H133 CONECT C20 3 C12 C25 C21 CONECT C25 3 C20 C24 H251 CONECT C24 3 C25 C23 H241 CONECT C23 3 C24 C22 H231 CONECT C22 3 C23 C21 H221 CONECT C21 3 C20 C22 H211 CONECT H11 1 C1 CONECT H51 1 C5 CONECT H31 1 C3 CONECT H131 1 N13 CONECT H121 1 C12 CONECT H132 1 C13 CONECT H134 1 C13 CONECT H133 1 C13 CONECT H251 1 C25 CONECT H241 1 C24 CONECT H231 1 C23 CONECT H221 1 C22 CONECT H211 1 C21 END HET 0T5 37 HETNAM 0T5 3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benza HETNAM 2 0T5 mide FORMUL 0T5 C16 H13 F3 N2 O3 RESIDUE 0T6 40 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 N4 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 N2 CONECT N2 2 N1 C4 CONECT C4 3 N2 C5 C16 CONECT C5 3 C4 N3 C13 CONECT N3 3 C3 C5 C6 CONECT C6 3 N3 N4 C7 CONECT N4 2 C2 C6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 CL1 CONECT CL1 1 C12 CONECT C13 3 C5 C14 H8 CONECT C14 3 C13 C15 O2 CONECT C15 3 C14 C16 H9 CONECT C16 3 C4 C15 O1 CONECT O1 2 C16 C17 CONECT C17 4 O1 H10 H11 H12 CONECT O2 2 C14 C18 CONECT C18 4 O2 H13 H14 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 END HET 0T6 40 HETNAM 0T6 1-(2-chlorophenyl)-6,8-dimethoxy-3-methylimidazo[5,1-c] HETNAM 2 0T6 [1,2,4]benzotriazine FORMUL 0T6 C18 H15 Cl1 N4 O2 RESIDUE 0T7 54 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 C4 H6 H7 CONECT C4 3 C3 N1 N2 CONECT N1 2 C4 C5 CONECT C5 3 N1 C6 C25 CONECT C6 3 C5 N2 C13 CONECT N2 3 C4 C6 C7 CONECT C7 3 N2 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 O1 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 N3 CONECT N3 2 C12 C13 CONECT C13 3 C6 N3 C14 CONECT C14 4 C13 H11 H12 H13 CONECT O1 2 C10 C15 CONECT C15 4 O1 C16 H14 H15 CONECT C16 3 C15 C17 N4 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 N4 CONECT N4 2 C16 C24 CONECT C25 4 C5 H22 H23 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 END HET 0T7 54 HETNAM 0T7 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1 HETNAM 2 0T7 ,5-a]quinoxaline FORMUL 0T7 C25 H24 N4 O1 RESIDUE 0T8 66 CONECT N1 2 C5 C1 CONECT N3 2 C5 C3 CONECT C4 3 N4 O1 C2 CONECT C5 3 N1 N3 N5 CONECT C6 4 C7 C8 N2 H6 CONECT C7 4 C6 C11 H7 H7A CONECT C8 4 C6 C12 H8 H8A CONECT C10 4 N5 C14 H10 H10A CONECT C13 4 C15 C9 H13 H13A CONECT C15 4 C13 N6 H15 H15A CONECT C20 3 C24 O25 N6 CONECT C21 4 C26 N6 H21 H21A CONECT C22 3 N7 C18 H22 CONECT C24 4 C20 C26 H24 H24A CONECT C26 4 C21 C24 H26 H26A CONECT O25 1 C20 CONECT N6 3 C15 C20 C21 CONECT C9 4 C13 N4 H9 H9A CONECT N4 3 C4 C9 HN4 CONECT O1 1 C4 CONECT C2 3 C4 C1 C3 CONECT C1 3 N1 C2 N2 CONECT N2 3 C6 C1 HN2 CONECT C12 4 C8 C11 H12 H12A CONECT C11 4 C7 C12 H11 H11A CONECT C3 3 N3 C2 H3 CONECT N5 3 C5 C10 HN5 CONECT C14 4 C10 C16 H14 H14A CONECT C16 3 C14 C19 C18 CONECT C19 3 C16 C23 H19 CONECT C23 3 C19 N7 H23 CONECT N7 2 C22 C23 CONECT C18 3 C22 C16 H18 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT HN4 1 N4 CONECT HN2 1 N2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H18 1 C18 END HET 0T8 66 HETNAM 0T8 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl] HETNAM 2 0T8 -2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxami HETNAM 3 0T8 de FORMUL 0T8 C24 H33 N7 O2 RESIDUE 0T9 75 CONECT C2 4 C6 C1 H1 H2 CONECT C4 3 C5 C3 C11 CONECT C5 4 C4 C6 C8 C7 CONECT C6 4 C2 C5 H3 H4 CONECT C8 4 C5 C12 C9 H5 CONECT C16 4 C14 H6 H7 H8 CONECT C14 4 C16 C13 C15 C17 CONECT C13 4 C14 C12 H9 H10 CONECT C12 4 C8 C13 H11 H12 CONECT C7 4 C5 H13 H14 H15 CONECT C1 4 C2 O1 C3 H16 CONECT O1 2 C1 H17 CONECT C3 4 C4 C1 H18 H19 CONECT C11 3 C4 C10 H20 CONECT C10 4 C11 C9 H21 H22 CONECT C9 4 C8 C10 C15 H23 CONECT C15 4 C14 C9 C21 H24 CONECT C21 4 C15 C18 H25 H26 CONECT C18 3 C21 O2 C17 CONECT O2 1 C18 CONECT C17 4 C14 C18 C19 H27 CONECT C19 4 C17 C22 C20 H28 CONECT C22 4 C19 H29 H30 H31 CONECT C20 3 C19 O3 C23 CONECT O3 1 C20 CONECT C23 4 C20 C24 H32 H33 CONECT C24 4 C23 C25 H34 H35 CONECT C25 4 C24 C27 C26 H36 CONECT C27 4 C25 H37 H38 H39 CONECT C26 4 C25 C28 H40 H41 CONECT C28 4 C26 H42 H43 H44 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C1 CONECT H17 1 O1 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C11 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C9 CONECT H24 1 C15 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C17 CONECT H28 1 C19 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C24 CONECT H36 1 C25 CONECT H37 1 C27 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C28 CONECT H43 1 C28 CONECT H44 1 C28 END HET 0T9 75 HETNAM 0T9 (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17 HETNAM 2 0T9 -[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11 HETNAM 3 0T9 ,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenant HETNAM 4 0T9 hren-16-one FORMUL 0T9 C28 H44 O3 RESIDUE 0TA 41 CONECT N1 3 C2 H5 H4 CONECT N3 3 C4 C9 C3 CONECT C4 4 N3 C5 C8 H6 CONECT C5 4 C4 C6 H8 H7 CONECT C6 4 C5 C7 H9 H10 CONECT C7 4 C6 C8 H12 H11 CONECT C8 4 C4 C7 H13 H14 CONECT C10 3 C13 C9 C11 CONECT C13 3 C10 C15 C14 CONECT C15 3 C13 N5 H17 CONECT O 1 C9 CONECT C9 3 N3 C10 O CONECT N5 3 C15 N4 H CONECT N4 2 N5 C14 CONECT C14 3 C13 N4 H16 CONECT C11 3 C10 C12 H15 CONECT C12 3 C11 C1 C3 CONECT C1 3 C12 C N CONECT C 4 C1 H2 H1 H3 CONECT C3 3 N3 C12 N2 CONECT N2 2 C3 C2 CONECT C2 3 N1 N2 N CONECT N 2 C1 C2 CONECT H5 1 N1 CONECT H4 1 N1 CONECT H6 1 C4 CONECT H8 1 C5 CONECT H7 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H12 1 C7 CONECT H11 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H17 1 C15 CONECT H 1 N5 CONECT H16 1 C14 CONECT H15 1 C11 CONECT H2 1 C CONECT H1 1 C CONECT H3 1 C END HET 0TA 41 HETNAM 0TA 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrid HETNAM 2 0TA o[2,3-d]pyrimidin-7(8H)-one FORMUL 0TA C16 H18 N6 O1 RESIDUE 0TB 46 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C11 CONECT C6 3 N1 C5 C8 CONECT C8 4 C6 H1 H2 H3 CONECT C13 3 C15 C11 C12 CONECT C15 3 C13 C20 C16 CONECT C17 3 C16 C18 F27 CONECT C20 3 C15 N19 H4 CONECT C22 4 O21 H5 H6 H7 CONECT C24 4 C23 C25 H8 H9 CONECT C26 4 N10 C25 H10 H11 CONECT C2 3 N1 N3 N7 CONECT N7 3 C2 H12 H13 CONECT N9 3 C4 N10 C12 CONECT N10 3 C26 N9 C23 CONECT C11 3 C5 C13 H14 CONECT C12 3 C13 N9 O14 CONECT O14 1 C12 CONECT C16 3 C15 C17 H15 CONECT C18 3 C17 N19 O21 CONECT N19 2 C20 C18 CONECT O21 2 C22 C18 CONECT C23 4 C24 N10 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT F27 1 C17 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C20 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H14 1 C11 CONECT H15 1 C16 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C25 END HET 0TB 46 HETNAM 0TB 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-( HETNAM 2 0TB pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 0TB C18 H19 F1 N6 O2 RESIDUE 0TD 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CSB 4 SB H3 H5 H8 CONECT SB 2 CSB CB CONECT CB 4 CA SB CG H6 CONECT CG 3 CB OD2 OD1 CONECT OD2 2 CG H7 CONECT OD1 1 CG CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H6 1 CB CONECT H7 1 OD2 CONECT OXT 2 C HXT CONECT H3 1 CSB CONECT H5 1 CSB CONECT H8 1 CSB CONECT HXT 1 OXT END HET 0TD 20 HETNAM 0TD (3S)-3-(methylsulfanyl)-L-aspartic acid FORMUL 0TD C5 H9 N O4 S RESIDUE 0TE 33 CONECT CL1 1 CU1 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 CU1 CONECT S1 2 C12 CU1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C7 C11 CONECT S2 2 C12 C13 CONECT C3 3 C2 C4 H3 CONECT N3 3 N4 C6 CU1 CONECT C4 3 C3 C5 H4 CONECT N4 3 N3 C12 H12 CONECT C5 3 N1 C4 C6 CONECT C6 3 N3 C5 C7 CONECT C7 3 N2 C6 C8 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 N2 C10 H8 CONECT C12 3 S1 S2 N4 CONECT C13 4 S2 H9 H10 H11 CONECT CU1 4 CL1 N1 S1 N3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N4 END HET 0TE 33 HETNAM 0TE (T-4-R)-chlorido{methyl 2-[(pyridin-2-yl)(pyridin-2-yl- HETNAM 2 0TE kappaN)methylidene]hydrazine-1-carbodithioato-kappa~2~N HETNAM 3 0TE ~2~,S'}copper FORMUL 0TE C13 H12 Cl Cu N4 S2 RESIDUE 0TF 42 CONECT O18 1 C11 CONECT C11 3 O18 C12 N6 CONECT C12 4 C11 C14 N13 H1 CONECT C14 4 C12 C15 H2 H3 CONECT C15 4 C14 C16 H4 H5 CONECT C16 4 C15 N17 H6 H7 CONECT N17 3 C16 H8 H9 CONECT N13 3 C12 H11 H12 CONECT N6 3 C11 C5 H14 CONECT C5 4 N6 C4 H15 H16 CONECT C4 4 C5 C3 H17 H18 CONECT C3 4 C4 C2 H19 H20 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 N7 C8 H23 CONECT N7 3 C1 H24 H25 CONECT C8 3 C1 O10 O9 CONECT O10 2 C8 H27 CONECT O9 1 C8 CONECT H1 1 C12 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H9 1 N17 CONECT H11 1 N13 CONECT H12 1 N13 CONECT H14 1 N6 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C1 CONECT H24 1 N7 CONECT H25 1 N7 CONECT H27 1 O10 END HET 0TF 42 HETNAM 0TF N~6~-D-ornithyl-L-lysine FORMUL 0TF C11 H24 N4 O3 RESIDUE 0TH 29 CONECT C15 3 O1 C5 OXT CONECT O1 1 C15 CONECT C1 4 O2 C5 C3 H1 CONECT O2 2 C1 HO2 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 H31A H32 H33 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 H91 H92 CONECT C8 4 C9 C7 H81 H82 CONECT C7 4 C8 H71 H72 H73 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H31A 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT OXT 2 C15 HXT CONECT HXT 1 OXT END HET 0TH 29 HETNAM 0TH N-(propylsulfonyl)-D-threonine FORMUL 0TH C7 H15 N1 O5 S1 RESIDUE 0TI 18 CONECT C 3 C1 C5 H CONECT F 1 C5 CONECT N 3 C2 C7 HN CONECT O 1 C7 CONECT C1 3 C C2 H1 CONECT O1 2 C6 HO1 CONECT C2 3 N C1 C3 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C F C4 CONECT C6 4 O1 C3 C7 H6 CONECT C7 3 N O C6 CONECT H 1 C CONECT HN 1 N CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H6 1 C6 END HET 0TI 18 HETNAM 0TI (3R)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one FORMUL 0TI C8 H6 F N O2 RESIDUE 0TJ 40 CONECT BR1 1 CAM CONECT CAM 3 BR1 CAK CAO CONECT CAK 3 CAM BR2 CAL CONECT BR2 1 CAK CONECT CAL 3 CAK BR3 CAN CONECT BR3 1 CAL CONECT CAN 3 CAL BR4 CAP CONECT BR4 1 CAN CONECT CAP 3 CAN CAO N CONECT CAO 3 CAM CAP NAI CONECT NAI 2 CAO CAG CONECT CAG 3 NAI N H1 CONECT N 3 CAP CAG CA CONECT CA 4 N C H2 H3 CONECT C 3 CA O NAA CONECT O 1 C CONECT NAA 3 C H4 C1 CONECT H1 1 CAG CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 NAA CONECT C1 4 NAA C2 H5 H6 CONECT C2 4 C1 C3 H7 H8 CONECT C3 4 C2 C4 H9 H10 CONECT C4 4 C3 C5 H11 H12 CONECT C5 4 C4 H13 H14 C6 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT C6 3 C5 O1 OXT CONECT O1 1 C6 CONECT OXT 2 C6 HXT CONECT HXT 1 OXT END HET 0TJ 40 HETNAM 0TJ N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1- HETNAM 2 0TJ yl)acetamide FORMUL 0TJ C15 H15 Br4 N3 O3 RESIDUE 0TK 26 CONECT C1 4 C2 C8 N7 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT O12 2 P11 H6 CONECT P11 4 O12 O13 O14 O10 CONECT O13 2 P11 H7 CONECT O14 1 P11 CONECT O10 2 P11 C8 CONECT C8 3 C1 O10 O9 CONECT O9 1 C8 CONECT N7 3 C1 H8 H9 CONECT C4 4 C3 N5 H11 H12 CONECT N5 3 C4 H13 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O12 CONECT H7 1 O13 CONECT H8 1 N7 CONECT H9 1 N7 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N5 CONECT H14 1 N5 END HET 0TK 26 HETSYN 0TK phosphorylated D-ornithine HETNAM 0TK (2R)-2,5-diaminopentanoyl dihydrogen phosphate FORMUL 0TK C5 H13 N2 O5 P1 RESIDUE 0TL 41 CONECT C1 3 C4 N1 N2 CONECT C2 3 N2 N3 H1 CONECT C3 3 C4 N3 N5 CONECT C4 3 C1 C3 N4 CONECT C5 3 N4 N5 H2 CONECT O5 2 P1 H3 CONECT C6 4 C7 C11 N5 O2 CONECT C7 4 C6 O1 H4 H5 CONECT O1 2 C7 H6 CONECT C10 4 C11 C8 O7 H7 CONECT C11 4 C6 C10 O8 H8 CONECT C8 4 C10 C9 O2 H9 CONECT C9 4 C8 O3 H10 H11 CONECT N1 3 C1 H12 H13 CONECT N2 2 C1 C2 CONECT N3 2 C2 C3 CONECT N4 2 C4 C5 CONECT N5 3 C3 C5 C6 CONECT O2 2 C6 C8 CONECT O3 2 C9 P1 CONECT O4 1 P1 CONECT O6 2 P1 H14 CONECT O7 2 C10 H15 CONECT O8 2 C11 H16 CONECT P1 4 O5 O3 O4 O6 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 O5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 O1 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 N1 CONECT H13 1 N1 CONECT H14 1 O6 CONECT H15 1 O7 CONECT H16 1 O8 END HET 0TL 41 HETNAM 0TL [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)- HETNAM 2 0TL 3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphat HETNAM 3 0TL e FORMUL 0TL C11 H16 N5 O8 P RESIDUE 0TM 47 CONECT C14 4 O1 H1 H2 H3 CONECT O1 2 C14 C5 CONECT C5 3 O1 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 O2 C1 CONECT O2 2 C6 C17 CONECT C17 4 O2 H5 H6 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 CL C3 CONECT CL 1 C2 CONECT C3 3 C4 C2 C7 CONECT C7 3 C3 N1 C9 CONECT N1 2 C7 C8 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 C11 CONECT C13 2 C12 N4 CONECT N4 1 C13 CONECT C11 3 C12 N3 H9 CONECT N3 3 C11 C10 H10 CONECT C10 3 C9 N3 N2 CONECT N2 2 C10 C8 CONECT C8 3 N1 N2 S CONECT S 2 C8 C15 CONECT C15 4 S C16 H11 H12 CONECT C16 3 C15 O3 N5 CONECT O3 1 C16 CONECT N5 3 C16 C18 C19 CONECT C18 4 N5 H13 H14 H15 CONECT C19 4 N5 H16 H17 H18 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C4 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C1 CONECT H9 1 C11 CONECT H10 1 N3 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 END HET 0TM 47 HETNAM 0TM 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo HETNAM 2 0TM [2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide FORMUL 0TM C19 H18 Cl1 N5 O3 S1 RESIDUE 0TN 77 CONECT RU 6 N1 N2 N5 N8 CONECT RU 6 N9 N12 CONECT C1 3 N2 C5 C10 CONECT N1 3 RU C10 C12 CONECT C2 3 N2 C3 H1 CONECT N2 3 RU C1 C2 CONECT C3 3 C2 C4 H2 CONECT N3 2 C6 C15 CONECT C4 3 C3 C5 H3 CONECT N4 2 C7 C13 CONECT C5 3 C1 C4 C6 CONECT N5 3 RU C19 C20 CONECT C6 3 N3 C5 C7 CONECT C7 3 N4 C6 C8 CONECT C8 3 C7 C9 C10 CONECT N8 3 RU C26 C28 CONECT C9 3 C8 C11 H4 CONECT N9 3 RU C29 C30 CONECT C10 3 C1 N1 C8 CONECT C11 3 C9 C12 H5 CONECT C12 3 N1 C11 H6 CONECT N12 3 RU C36 C38 CONECT C13 3 N4 C14 C15 CONECT C14 3 C13 C18 H7 CONECT C15 3 N3 C13 C16 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C14 C17 H10 CONECT C19 3 N5 C22 C26 CONECT C20 3 N5 C21 H11 CONECT C21 3 C20 C41 H12 CONECT C22 3 C19 C23 C41 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 C42 CONECT C26 3 N8 C19 C25 CONECT C27 3 C28 C42 H15 CONECT C28 3 N8 C27 H16 CONECT C29 3 N9 C32 C36 CONECT C30 3 N9 C31 H17 CONECT C31 3 C30 C43 H18 CONECT C32 3 C29 C33 C43 CONECT C33 3 C32 C34 H19 CONECT C34 3 C33 C35 H20 CONECT C35 3 C34 C36 C44 CONECT C36 3 N12 C29 C35 CONECT C37 3 C38 C44 H21 CONECT C38 3 N12 C37 H22 CONECT C41 3 C21 C22 H23 CONECT C42 3 C25 C27 H24 CONECT C43 3 C31 C32 H25 CONECT C44 3 C35 C37 H26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C33 CONECT H20 1 C34 CONECT H21 1 C37 CONECT H22 1 C38 CONECT H23 1 C41 CONECT H24 1 C42 CONECT H25 1 C43 CONECT H26 1 C44 END HET 0TN 77 HETNAM 0TN Delta-Ru(phen)2(dppz) complex FORMUL 0TN C42 H26 N8 Ru RESIDUE 0TO 36 CONECT C21 3 C20 C19 H1 CONECT C20 3 C21 CL C18 CONECT CL 1 C20 CONECT C18 3 C20 C7 H2 CONECT C19 3 C21 C17 H3 CONECT C17 3 C19 C7 H4 CONECT C7 3 C18 C17 N6 CONECT N6 3 C7 C4 H5 CONECT C4 3 N6 N5 C2 CONECT N5 2 C4 C8 CONECT C8 3 N5 N9 H6 CONECT N9 2 C8 C1 CONECT C2 3 C4 C1 C3 CONECT C1 3 N9 C2 C15 CONECT C3 3 C2 C10 H7 CONECT C10 3 C3 O11 C12 CONECT O11 2 C10 C14 CONECT C14 4 O11 H8 H9 H10 CONECT C12 3 C10 C15 O13 CONECT C15 3 C1 C12 H11 CONECT O13 2 C12 C16 CONECT C16 4 O13 H12 H13 H14 CONECT H1 1 C21 CONECT H2 1 C18 CONECT H3 1 C19 CONECT H4 1 C17 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C3 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 END HET 0TO 36 HETNAM 0TO N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine FORMUL 0TO C16 H14 Cl1 N3 O2 RESIDUE 0TP 46 CONECT C1 4 O1 C6 H1 H1A CONECT N1 2 C10 C13 CONECT O1 2 C1 C3 CONECT S1 2 C9 C14 CONECT C2 3 C16 C17 H2 CONECT N2 3 C10 HN2 HN2A CONECT O2 1 C12 CONECT C3 4 O1 C4 H3 H3A CONECT N3 3 C12 C15 HN3 CONECT C4 4 C3 N4 H4 H4A CONECT N4 3 C4 C6 C18 CONECT C5 3 C18 C19 H5 CONECT C6 4 C1 N4 H6 H6A CONECT C7 3 C8 C14 H7 CONECT C8 3 C7 C9 C10 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 N2 C8 CONECT C11 3 C9 C12 C13 CONECT C12 3 O2 N3 C11 CONECT C13 3 N1 C11 H13 CONECT C14 3 S1 C7 C16 CONECT C15 4 N3 H15 H15A H15B CONECT C16 3 C2 C14 C19 CONECT C17 3 C2 C18 H17 CONECT C18 3 N4 C5 C17 CONECT C19 3 C5 C16 H19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT H19 1 C19 END HET 0TP 46 HETNAM 0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2 HETNAM 2 0TP -c]pyridine-7-carboxamide FORMUL 0TP C19 H20 N4 O2 S1 RESIDUE 0TQ 87 CONECT O8 1 C34 CONECT C34 3 O8 N3 C35 CONECT N3 3 C34 C31 H1 CONECT C35 3 C34 C36 C32 CONECT C36 3 C35 C37 N4 CONECT C37 4 C36 H2 H3 H4 CONECT N4 3 C36 C38 H5 CONECT C38 4 N4 H6 H7 H8 CONECT C32 3 C35 C31 C33 CONECT C31 3 N3 C32 C30 CONECT C30 3 C31 C29 H9 CONECT C29 3 C30 C28 H10 CONECT C33 3 C32 C28 H11 CONECT C28 3 C29 C33 S1 CONECT S1 4 C28 O4 O5 N2 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N2 3 S1 C15 C14 CONECT C15 4 N2 C16 H12 H13 CONECT C16 4 C15 C24 C23 H14 CONECT C24 4 C16 H15 H16 H17 CONECT C23 4 C16 H18 H19 H20 CONECT C14 4 N2 C6 H21 H22 CONECT C6 4 C14 O3 C5 H23 CONECT O3 2 C6 H24 CONECT C5 4 C6 C7 N1 H25 CONECT C7 4 C5 C8 H26 H27 CONECT C8 3 C7 C10 C9 CONECT C10 3 C8 C12 H28 CONECT C12 3 C10 C13 H29 CONECT C13 3 C12 C11 H30 CONECT C11 3 C13 C9 H31 CONECT C9 3 C8 C11 H32 CONECT N1 3 C5 C3 H33 CONECT C3 3 N1 O2 O1 CONECT O2 1 C3 CONECT O1 2 C3 C4 CONECT C4 4 O1 C2 C1 H34 CONECT C2 4 C4 C26 C25 H35 CONECT C26 4 C2 C27 H36 H37 CONECT C27 4 C26 O7 H38 H39 CONECT O7 2 C27 C25 CONECT C25 4 C2 O7 O6 H40 CONECT O6 2 C25 C1 CONECT C1 4 C4 O6 H41 H42 CONECT H1 1 N3 CONECT H2 1 C37 CONECT H3 1 C37 CONECT H4 1 C37 CONECT H5 1 N4 CONECT H6 1 C38 CONECT H7 1 C38 CONECT H8 1 C38 CONECT H9 1 C30 CONECT H10 1 C29 CONECT H11 1 C33 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C6 CONECT H24 1 O3 CONECT H25 1 C5 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C10 CONECT H29 1 C12 CONECT H30 1 C13 CONECT H31 1 C11 CONECT H32 1 C9 CONECT H33 1 N1 CONECT H34 1 C4 CONECT H35 1 C2 CONECT H36 1 C26 CONECT H37 1 C26 CONECT H38 1 C27 CONECT H39 1 C27 CONECT H40 1 C25 CONECT H41 1 C1 CONECT H42 1 C1 END HET 0TQ 87 HETNAM 0TQ (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3- HETNAM 2 0TQ hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2 HETNAM 3 0TQ ,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino HETNAM 4 0TQ ]-1-phenylbutan-2-yl}carbamate FORMUL 0TQ C32 H42 N4 O8 S1 RESIDUE 0TR 15 CONECT CA1 3 OA1 CA2 CA6 CONECT OA1 1 CA1 CONECT CA2 3 CA1 OA2 CA3 CONECT OA2 2 CA2 HA2 CONECT CA3 3 CA2 CB3 HA3 CONECT CB3 3 CA3 CAE HB3 CONECT CA5 3 CA6 CAE HA5 CONECT CA6 3 CA1 CA5 HA6 CONECT CAE 3 CB3 CA5 HAE CONECT HA6 1 CA6 CONECT HA2 1 OA2 CONECT HAE 1 CAE CONECT HA5 1 CA5 CONECT HA3 1 CA3 CONECT HB3 1 CB3 END HET 0TR 15 HETSYN 0TR TROPOLONE HETNAM 0TR 2-HYDROXYCYCLOHEPTA-2,4,6-TRIEN-1-ONE FORMUL 0TR C7 H6 O2 RESIDUE 0TS 108 CONECT C1A 4 S1A C2A O5A H1 CONECT S1A 2 C1A H52 CONECT C2A 4 C1A O2A C3A H2 CONECT O2A 2 C2A H8 CONECT C3A 4 C2A O3A C4A H3 CONECT O3A 2 C3A H9 CONECT C4A 4 C3A O4A C5A H4 CONECT O4A 2 C4A C1B CONECT C5A 4 C4A O5A C6A H5 CONECT O5A 2 C1A C5A CONECT C6A 4 C5A O6A H6 H7 CONECT O6A 2 C6A H10 CONECT C1B 4 O4A C2B O5B H11 CONECT C2B 4 C1B O2B C3B H12 CONECT O2B 2 C2B H18 CONECT C3B 4 C2B O3B C4B H13 CONECT O3B 2 C3B H19 CONECT C4B 4 C3B C5B S4B H14 CONECT C5B 4 C4B O5B C6B H15 CONECT O5B 2 C1B C5B CONECT C6B 4 C5B O6B H17 H16 CONECT O6B 2 C6B H20 CONECT S4B 2 C4B C1C CONECT C2C 4 C3C C1C O2C H22 CONECT C3C 4 C2C C4C O3C H23 CONECT C4C 4 C3C C5C O4C H24 CONECT C5C 4 C4C C6C O5C H25 CONECT C6C 4 C5C O6C H26 H27 CONECT C1C 4 S4B C2C O5C H21 CONECT O2C 2 C2C H28 CONECT O3C 2 C3C H29 CONECT O4C 2 C4C C1D CONECT O5C 2 C5C C1C CONECT O6C 2 C6C H30 CONECT C1D 4 O4C C2D O5D H31 CONECT C2D 4 C1D O2D C3D H32 CONECT O2D 2 C2D H38 CONECT C3D 4 C2D O3D C4D H33 CONECT O3D 2 C3D H39 CONECT C4D 4 C3D C5D S4D H34 CONECT C5D 4 C4D O5D C6D H35 CONECT O5D 2 C1D C5D CONECT C6D 4 C5D O6D H37 H36 CONECT O6D 2 C6D H40 CONECT S4D 2 C4D C1E CONECT C2E 4 C3E C1E O2E H49 CONECT C3E 4 C2E C4E O3E H47 CONECT C4E 4 C3E C5E O4E H42 CONECT C5E 4 C4E C6E O5E H43 CONECT C6E 4 C5E O6E H44 H45 CONECT C1E 4 S4D C2E O5E H51 CONECT O2E 2 C2E H50 CONECT O3E 2 C3E H48 CONECT O4E 2 C4E H41 CONECT O5E 2 C5E C1E CONECT O6E 2 C6E H46 CONECT H1 1 C1A CONECT H52 1 S1A CONECT H2 1 C2A CONECT H8 1 O2A CONECT H3 1 C3A CONECT H9 1 O3A CONECT H4 1 C4A CONECT H5 1 C5A CONECT H6 1 C6A CONECT H7 1 C6A CONECT H10 1 O6A CONECT H11 1 C1B CONECT H12 1 C2B CONECT H18 1 O2B CONECT H13 1 C3B CONECT H19 1 O3B CONECT H14 1 C4B CONECT H15 1 C5B CONECT H17 1 C6B CONECT H16 1 C6B CONECT H20 1 O6B CONECT H22 1 C2C CONECT H23 1 C3C CONECT H24 1 C4C CONECT H25 1 C5C CONECT H26 1 C6C CONECT H27 1 C6C CONECT H21 1 C1C CONECT H28 1 O2C CONECT H29 1 O3C CONECT H30 1 O6C CONECT H31 1 C1D CONECT H32 1 C2D CONECT H38 1 O2D CONECT H33 1 C3D CONECT H39 1 O3D CONECT H34 1 C4D CONECT H35 1 C5D CONECT H37 1 C6D CONECT H36 1 C6D CONECT H40 1 O6D CONECT H49 1 C2E CONECT H47 1 C3E CONECT H42 1 C4E CONECT H43 1 C5E CONECT H44 1 C6E CONECT H45 1 C6E CONECT H51 1 C1E CONECT H50 1 O2E CONECT H48 1 O3E CONECT H41 1 O4E CONECT H46 1 O6E END HET 0TS 108 HETSYN 0TS hemithiocellodextrin HETNAM 0TS beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranos HETNAM 2 0TS yl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-gl HETNAM 3 0TS ucopyrano syl-(1->4)-1-thio-beta-D-glucopyranose FORMUL 0TS C30 H52 O23 S3 RESIDUE 0TT 62 CONECT O8 2 C6 H1 CONECT C6 4 O8 C5 H2 H3 CONECT C5 4 C6 O7 C4 H4 CONECT O7 2 C5 C2 CONECT C4 4 C5 O9 C3 H5 CONECT O9 2 C4 H6 CONECT C3 4 C4 C2 H7 H8 CONECT C2 4 O7 C3 N3 H9 CONECT N3 3 C2 CJ CK CONECT CJ 4 N3 CI H10 H11 CONECT CK 3 N3 O5 N4 CONECT O5 1 CK CONECT N4 3 CK CL H12 CONECT CL 3 N4 O6 CI CONECT O6 1 CL CONECT CI 4 CJ CL C1 CH CONECT C1 4 CI H13 H14 H15 CONECT CH 4 CI CF H16 H17 CONECT CF 3 CH CE CG CONECT CE 3 CF N1 H18 CONECT CG 3 CF O4 N2 CONECT O4 1 CG CONECT N2 3 CG CB H19 CONECT CB 3 N2 O3 N1 CONECT O3 1 CB CONECT N1 3 CE CB CD CONECT CD 4 N1 OB CM H20 CONECT OB 2 CD C9 CONECT CM 4 CD CA H21 H22 CONECT CA 4 CM O1 C9 H23 CONECT O1 2 CA H24 CONECT C9 4 OB CA C8 H25 CONECT C8 4 C9 OA H26 H27 CONECT OA 2 C8 H28 CONECT H1 1 O8 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 O9 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 CJ CONECT H11 1 CJ CONECT H12 1 N4 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 CH CONECT H17 1 CH CONECT H18 1 CE CONECT H19 1 N2 CONECT H20 1 CD CONECT H21 1 CM CONECT H22 1 CM CONECT H23 1 CA CONECT H24 1 O1 CONECT H25 1 C9 CONECT H26 1 C8 CONECT H27 1 C8 CONECT H28 1 OA END HET 0TT 62 HETNAM 0TT 1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl] HETNAM 2 0TT -5-[[(5R)-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-ox HETNAM 3 0TT olan-2-yl]-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan HETNAM 4 0TT -5-yl]methyl]pyrimidine-2,4-dione FORMUL 0TT C20 H28 N4 O10 RESIDUE 0TU 18 CONECT CL 1 C6 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C6 H2 CONECT C3 3 C4 C6 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C1 C4 N10 CONECT C6 3 CL C2 C3 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 O11 CONECT N10 3 C5 C9 HN10 CONECT O11 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN10 1 N10 END HET 0TU 18 HETNAM 0TU 6-chloroquinolin-2(1H)-one FORMUL 0TU C9 H6 Cl1 N1 O1 RESIDUE 0TX 48 CONECT CL 1 C7 CONECT N1 2 C1 C9 CONECT C1 3 N1 C2 H11 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 N2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H51 CONECT C6 3 C5 C7 H61 CONECT C7 3 CL C6 C8 CONECT C8 3 C7 C9 H81 CONECT C9 3 N1 C4 C8 CONECT N2 3 C3 C10 HN21 CONECT C10 4 N2 C11 C18 H101 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 N3 H132 H131 CONECT N3 3 C13 C14 C16 CONECT C14 4 N3 C15 H142 H141 CONECT C15 4 C14 H151 H153 H152 CONECT C16 4 N3 C17 H162 H161 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C10 H182 H181 H183 CONECT H11 1 C1 CONECT H21 1 C2 CONECT H51 1 C5 CONECT H61 1 C6 CONECT H81 1 C8 CONECT HN21 1 N2 CONECT H101 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H153 1 C15 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H182 1 C18 CONECT H181 1 C18 CONECT H183 1 C18 END HET 0TX 48 HETNAM 0TX (4S)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpent HETNAM 2 0TX ane-1,4-diamine FORMUL 0TX C18 H26 Cl1 N3 RESIDUE 0TZ 36 CONECT N8 3 N9 C11 H1 CONECT N9 2 N8 C12 CONECT C12 3 N9 C13 H2 CONECT C13 3 C12 C11 H3 CONECT C11 3 N8 C13 N7 CONECT N7 3 C11 C6 H4 CONECT C6 3 N7 N6 C4 CONECT N6 2 C6 C5 CONECT C5 3 N6 C10 N5 CONECT C10 3 C5 C9 H5 CONECT C9 3 C10 C8 H6 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 N5 H8 CONECT N5 3 C5 C7 C4 CONECT C4 3 C6 N5 C3 CONECT C3 3 C4 N3 N1 CONECT N3 2 C3 C2 CONECT N1 2 C3 C1 CONECT C1 3 N1 C14 N2 CONECT C14 4 C1 H9 H10 H11 CONECT N2 2 C1 C2 CONECT C2 3 N3 N2 N4 CONECT N4 3 C2 H12 H13 CONECT H1 1 N8 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 N7 CONECT H5 1 C10 CONECT H6 1 C9 CONECT H7 1 C8 CONECT H8 1 C7 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N4 CONECT H13 1 N4 END HET 0TZ 36 HETNAM 0TZ 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5 HETNAM 2 0TZ -yl)imidazo[1,2-a]pyridin-2-amine FORMUL 0TZ C14 H13 N9 RESIDUE 0U 34 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0U 34 HETNAM 0U L-URIDINE-5'-MONOPHOSPHATE FORMUL 0U C9 H13 N2 O9 P1 RESIDUE 0U0 44 CONECT C15 3 N10 C14 H1 CONECT N10 2 C15 C16 CONECT C16 3 N10 C17 H2 CONECT C17 3 C16 N11 H3 CONECT N11 2 C17 C14 CONECT C14 3 C15 N11 N7 CONECT N7 3 C14 C9 H4 CONECT C9 3 N7 C8 N5 CONECT C8 3 C9 C7 H5 CONECT N5 2 C9 C10 CONECT C10 3 N5 C18 N6 CONECT C18 4 C10 H6 H7 H8 CONECT N6 2 C10 C7 CONECT C7 3 C8 N6 C5 CONECT C5 3 C7 N2 C6 CONECT N2 3 C5 N1 C3 CONECT N1 2 N2 C2 CONECT C2 3 N1 C1 H9 CONECT C1 3 C2 C4 H10 CONECT C4 3 C1 C3 H11 CONECT C3 3 N2 C4 N3 CONECT N3 2 C3 C6 CONECT C6 3 C5 N3 N4 CONECT N4 3 C6 C11 H12 CONECT C11 3 N4 C13 N8 CONECT C13 3 C11 C12 H13 CONECT C12 3 C13 N9 H14 CONECT N9 3 C12 N8 H15 CONECT N8 2 C11 N9 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C4 CONECT H12 1 N4 CONECT H13 1 C13 CONECT H14 1 C12 CONECT H15 1 N9 END HET 0U0 44 HETNAM 0U0 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H- HETNAM 2 0U0 pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine FORMUL 0U0 C18 H15 N11 RESIDUE 0U1 37 CONECT P 4 O5' OP1 OP2 OP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' SE H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT SE 2 C2' CSE CONECT CSE 4 SE HC1 HC2 HC3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HOP2 1 OP2 CONECT HC1 1 CSE CONECT HC2 1 CSE CONECT HC3 1 CSE CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 0U1 37 HETNAM 0U1 2'-METHYLSELENYL-2'-DEOXY-L-URIDINE-5'-MONOPHOSPHATE FORMUL 0U1 C10 H15 N2 O8 P1 Se1 RESIDUE 0U3 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O19 CONECT C3 3 C2 C4 C33 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 3 C7 C13 C18 CONECT C9 4 C7 C12 H4 H5 CONECT C10 4 C7 C11 H6 H7 CONECT C11 4 C10 H8 H9 H10 CONECT C12 4 C9 H11 H12 H13 CONECT C13 3 C8 C14 H14 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 C17 O30 CONECT C16 4 C14 H15 H16 H17 CONECT C17 3 C15 C18 H18 CONECT C18 3 C8 C17 H19 CONECT O19 2 C2 C20 CONECT O22 2 N23 H20 CONECT C20 4 O19 C21 H21 H22 CONECT C21 3 C20 N23 O24 CONECT N23 3 O22 C21 H23 CONECT O24 1 C21 CONECT C25 4 C26 C27 C28 C31 CONECT C26 4 C25 H24 H25 H26 CONECT C27 4 C25 H27 H28 H29 CONECT C28 4 C25 H30 H31 H32 CONECT C29 4 O30 C31 H33 H34 CONECT O30 2 C15 C29 CONECT C31 4 C25 C29 O32 H35 CONECT O32 2 C31 H36 CONECT C33 4 C3 H37 H38 H39 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 O22 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 N23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C31 CONECT H36 1 O32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C33 END HET 0U3 72 HETNAM 0U3 N-hydroxy-2-{4-[3-(4-{[(2S)-2-hydroxy-3,3-dimethylbutyl HETNAM 2 0U3 ]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}aceta HETNAM 3 0U3 mide FORMUL 0U3 C27 H39 N1 O5 RESIDUE 0U4 106 CONECT CAV 3 CAP CBS H1 CONECT CAP 3 CAV CAK H2 CONECT CAK 3 CAP CAQ H3 CONECT CAQ 3 CAK CAW H4 CONECT CAW 3 CAQ CBS H5 CONECT CBS 3 CAV CAW CBU CONECT CBU 4 CBS CAA NBK H6 CONECT CAA 4 CBU H7 H8 H9 CONECT NBK 3 CBU CBM H10 CONECT CBM 3 NBK OAD CBQ CONECT OAD 1 CBM CONECT CBQ 3 CBM CAX CAY CONECT CAX 3 CBQ CBR H11 CONECT CAY 3 CBQ CBT H12 CONECT CBT 3 CAY NBY CAZ CONECT NBY 3 CBT CAB SCA CONECT CAB 4 NBY H13 H14 H15 CONECT SCA 4 NBY CAC OAG OAF CONECT CAC 4 SCA H16 H17 H18 CONECT OAG 1 SCA CONECT OAF 1 SCA CONECT CAZ 3 CBT CBR H19 CONECT CBR 3 CAX CAZ CBN CONECT CBN 3 CBR OAE NBL CONECT OAE 1 CBN CONECT NBL 3 CBN CBX H20 CONECT CBX 4 NBL CBH CBV H21 CONECT CBH 4 CBX CBO H22 H23 CONECT CBO 3 CBH CAR CAS CONECT CAR 3 CBO CAL H24 CONECT CAL 3 CAR CAI H25 CONECT CAI 3 CAL CAM H26 CONECT CAM 3 CAI CAS H27 CONECT CAS 3 CBO CAM H28 CONECT CBV 4 CBX OAH CBE H29 CONECT OAH 2 CBV H30 CONECT CBE 4 CBV NBJ H31 H32 CONECT NBJ 3 CBE CBA H33 CONECT CBA 4 NBJ CBB H35 H36 CONECT CBB 4 CBA CBW H37 H38 CONECT CBW 4 CBB CBD CBC H39 CONECT CBD 4 CBW CBG H40 H41 CONECT CBG 4 CBD NBZ H42 H43 CONECT CBC 4 CBW CBF H44 H45 CONECT CBF 4 CBC NBZ H46 H47 CONECT NBZ 3 CBG CBF CBI CONECT CBI 4 NBZ CBP H49 H50 CONECT CBP 3 CBI CAT CAU CONECT CAT 3 CBP CAN H51 CONECT CAN 3 CAT CAJ H52 CONECT CAJ 3 CAN CAO H53 CONECT CAO 3 CAJ CAU H54 CONECT CAU 3 CBP CAO H55 CONECT H1 1 CAV CONECT H2 1 CAP CONECT H3 1 CAK CONECT H4 1 CAQ CONECT H5 1 CAW CONECT H6 1 CBU CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 NBK CONECT H11 1 CAX CONECT H12 1 CAY CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAC CONECT H19 1 CAZ CONECT H20 1 NBL CONECT H21 1 CBX CONECT H22 1 CBH CONECT H23 1 CBH CONECT H24 1 CAR CONECT H25 1 CAL CONECT H26 1 CAI CONECT H27 1 CAM CONECT H28 1 CAS CONECT H29 1 CBV CONECT H30 1 OAH CONECT H31 1 CBE CONECT H32 1 CBE CONECT H33 1 NBJ CONECT H35 1 CBA CONECT H36 1 CBA CONECT H37 1 CBB CONECT H38 1 CBB CONECT H39 1 CBW CONECT H40 1 CBD CONECT H41 1 CBD CONECT H42 1 CBG CONECT H43 1 CBG CONECT H44 1 CBC CONECT H45 1 CBC CONECT H46 1 CBF CONECT H47 1 CBF CONECT H49 1 CBI CONECT H50 1 CBI CONECT H51 1 CAT CONECT H52 1 CAN CONECT H53 1 CAJ CONECT H54 1 CAO CONECT H55 1 CAU END HET 0U4 106 HETNAM 0U4 N-[(2S,3R)-4-{[2-(1-benzylpiperidin-4-yl)ethyl]amino}-3 HETNAM 2 0U4 -hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)a HETNAM 3 0U4 mino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide FORMUL 0U4 C42 H53 N5 O5 S1 RESIDUE 0U5 76 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H23 H23A H22 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 C38 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C32 C39 H38 H38A CONECT C39 4 C38 C40 H39 H36 CONECT C40 4 C39 H40 H40A H391 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H22 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H36 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H391 1 C40 CONECT H21 1 C21 CONECT H19 1 C19 END HET 0U5 76 HETNAM 0U5 (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]- HETNAM 2 0U5 2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl) HETNAM 3 0U5 phthalazin-2(1H)-yl]prop-2-en-1-one FORMUL 0U5 C31 H36 N6 O3 RESIDUE 0U6 73 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 C03 N36 CONECT C03 3 C02 C04 C32 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 C31 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 O08 C10 CONECT O08 2 C07 C09 CONECT C09 4 O08 H09 H09A H09B CONECT C10 3 C07 O11 C13 CONECT O11 2 C10 C12 CONECT C12 4 O11 H12 H12A H12B CONECT C13 3 C10 C14 C31 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 O30 CONECT N17 3 C16 N18 C20 CONECT N18 2 N17 C19 CONECT C19 3 N18 C25 H19 CONECT C20 4 N17 C21 C24 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C37 CONECT C23 4 C22 H23 H23A H33 CONECT C24 3 C20 C25 C29 CONECT C25 3 C19 C24 C26 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O30 1 C16 CONECT C31 3 C05 C13 H31 CONECT C32 3 C03 N33 C38 CONECT N33 2 C32 C34 CONECT C34 3 N33 N35 N36 CONECT N35 3 C34 HN35 HN3A CONECT N36 2 C02 C34 CONECT C37 4 C22 H37 H37A H37B CONECT C38 4 C32 C39 H38 H38A CONECT C39 4 C38 H39 H39A H39B CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H09B 1 C09 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H31 1 C31 CONECT HN35 1 N35 CONECT HN3A 1 N35 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H33 1 C23 CONECT H19 1 C19 END HET 0U6 73 HETNAM 0U6 (2E)-3-{5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2 HETNAM 2 0U6 ,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)p HETNAM 3 0U6 hthalazin-2(1H)-yl]prop-2-en-1-one FORMUL 0U6 C30 H34 N6 O3 RESIDUE 0U7 30 CONECT C7 3 C8 S3 C12 CONECT C8 3 C7 C9 H1 CONECT O4 1 S3 CONECT O5 1 S3 CONECT S3 4 C7 O4 O5 F1 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H6 CONECT C13 3 C11 O14 N17 CONECT O14 2 C13 C15 CONECT C15 3 O14 N16 C19 CONECT N16 2 C15 N17 CONECT N17 2 C13 N16 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H7 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C21 C23 H8 CONECT C23 3 C22 C24 CL2 CONECT C24 3 C19 C23 H9 CONECT CL1 1 C21 CONECT CL2 1 C23 CONECT H1 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C20 CONECT H8 1 C22 CONECT H9 1 C24 CONECT F1 1 S3 END HET 0U7 30 HETNAM 0U7 3-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]benzenes HETNAM 2 0U7 ulfonyl fluoride FORMUL 0U7 C14 H7 Cl2 F N2 O3 S RESIDUE 0U8 42 CONECT O1' 2 C1' H1 CONECT C1' 4 O1' C2' H2 H3 CONECT C2' 4 C1' O6 O5' C3' CONECT O6 2 C2' C6 CONECT C6 4 O6 C5 H4 H5 CONECT C5 4 C6 O5 C4 H6 CONECT O5 2 C5 C2 CONECT C2 4 O5 C1 O2 C3 CONECT C1 4 C2 O1 H7 H8 CONECT O1 2 C1 H9 CONECT O2 2 C2 C6' CONECT C6' 4 O2 C5' H10 H11 CONECT C5' 4 C6' O5' C4' H12 CONECT O5' 2 C2' C5' CONECT C4' 4 C5' O4' C3' H13 CONECT O4' 2 C4' H14 CONECT C3' 4 C2' C4' O3' H15 CONECT O3' 2 C3' H16 CONECT C3 4 C2 O3 C4 H17 CONECT O3 2 C3 H18 CONECT C4 4 C5 C3 O4 H19 CONECT O4 2 C4 H20 CONECT H1 1 O1' CONECT H2 1 C1' CONECT H3 1 C1' CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 O1 CONECT H10 1 C6' CONECT H11 1 C6' CONECT H12 1 C5' CONECT H13 1 C4' CONECT H14 1 O4' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 C4 CONECT H20 1 O4 END HET 0U8 42 HETNAM 0U8 (1R,4R,5S,6S,7R,10R,11S,12S)-1,7-bis(hydroxymethyl)-2,8 HETNAM 2 0U8 ,13,14-tetraoxatricyclo[8.2.1.1~4,7~]tetradecane-5,6,11 HETNAM 3 0U8 ,12-tetrol FORMUL 0U8 C12 H20 O10 RESIDUE 0U9 43 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 C6 C7 CONECT C6 3 C5 C12 H1 CONECT C7 3 C5 C8 C10 CONECT C8 2 C7 N9 CONECT N9 1 C8 CONECT C10 3 C7 C11 H2 CONECT C11 3 C10 C12 H3 CONECT C12 3 C6 C11 N13 CONECT N13 3 C12 C14 H4 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 O17 C18 C19 CONECT O17 2 C16 H5 CONECT C18 4 C16 H6 H7 H8 CONECT C19 4 C16 S20 H9 H10 CONECT S20 4 C19 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 S20 C24 C25 CONECT C24 3 C23 C29 H11 CONECT C25 3 C23 C26 H12 CONECT C26 3 C25 C27 H13 CONECT C27 3 C26 F28 C29 CONECT F28 1 C27 CONECT C29 3 C24 C27 H14 CONECT H1 1 C6 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 N13 CONECT H5 1 O17 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C29 END HET 0U9 43 HETSYN 0U9 (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluoro HETSYN 2 0U9 phenyl)sulfonyl]-2-hydroxy-2-methylpropanamide HETNAM 0U9 S-bicalutamide FORMUL 0U9 C18 H14 F4 N2 O4 S1 RESIDUE 0UA 31 CONECT O1 2 C2 H1 CONECT C2 3 O1 C3 C7 CONECT C3 3 C2 C4 CL9 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H3 CONECT CL8 1 C7 CONECT C7 3 C2 C6 CL8 CONECT CL9 1 C3 CONECT C10 3 C5 O11 N14 CONECT O11 2 C10 C12 CONECT N14 2 C10 N13 CONECT N13 2 N14 C12 CONECT C12 3 O11 N13 C15 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C19 H6 CONECT C20 3 C15 C19 H7 CONECT C19 3 C18 C20 S21 CONECT S21 4 C19 O23 O22 F1 CONECT O23 1 S21 CONECT O22 1 S21 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C18 CONECT H7 1 C20 CONECT F1 1 S21 END HET 0UA 31 HETNAM 0UA 3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-y HETNAM 2 0UA l]benzenesulfonyl fluoride FORMUL 0UA C14 H7 Cl2 F N2 O4 S RESIDUE 0UB 66 CONECT C1' 4 C2' O1' H18 H19 CONECT C2' 4 C1' C3' O2' O5' CONECT C3' 4 C2' C4' O3' H21 CONECT C4' 4 C3' C5' O4' H23 CONECT C5' 4 C4' C6' O5' H16 CONECT C6' 4 C5' O2 H14 H15 CONECT O1' 2 C1' H20 CONECT O2' 2 C2' H17 CONECT O3' 2 C3' H22 CONECT O4' 2 C4' H24 CONECT O5' 2 C2' C5' CONECT O2 2 C6' C2 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 O2 C1 C3 O5 CONECT C3 4 C2 C4 O3 H25 CONECT C4 4 C3 C5 O4 H27 CONECT C5 4 C4 C6 O5 H10 CONECT C6 4 C5 O2A H8 H9 CONECT O1 2 C1 H13 CONECT O3 2 C3 H26 CONECT O4 2 C4 H28 CONECT O5 2 C2 C5 CONECT O2A 2 C6 C2A CONECT C1A 4 C2A O1A H5 H6 CONECT C2A 4 O2A C1A C3A O5A CONECT C3A 4 C2A C4A O3A H29 CONECT C4A 4 C3A C5A O4A H31 CONECT C5A 4 C4A C6A O5A H4 CONECT C6A 4 C5A O6A H2 H3 CONECT O1A 2 C1A H7 CONECT O3A 2 C3A H30 CONECT O4A 2 C4A H32 CONECT O5A 2 C2A C5A CONECT O6A 2 C6A H1 CONECT H18 1 C1' CONECT H19 1 C1' CONECT H21 1 C3' CONECT H23 1 C4' CONECT H16 1 C5' CONECT H14 1 C6' CONECT H15 1 C6' CONECT H20 1 O1' CONECT H17 1 O2' CONECT H22 1 O3' CONECT H24 1 O4' CONECT H11 1 C1 CONECT H12 1 C1 CONECT H25 1 C3 CONECT H27 1 C4 CONECT H10 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H13 1 O1 CONECT H26 1 O3 CONECT H28 1 O4 CONECT H5 1 C1A CONECT H6 1 C1A CONECT H29 1 C3A CONECT H31 1 C4A CONECT H4 1 C5A CONECT H2 1 C6A CONECT H3 1 C6A CONECT H7 1 O1A CONECT H30 1 O3A CONECT H32 1 O4A CONECT H1 1 O6A END HET 0UB 66 HETSYN 0UB Levantriose HETNAM 0UB beta-D-fructofuranosyl-(2->6)-beta-D-fructofuranosyl-(2 HETNAM 2 0UB ->6)-beta-D-fructofuranose FORMUL 0UB C18 H32 O16 RESIDUE 0UC 31 CONECT CL8 1 C7 CONECT C7 3 CL8 C2 C6 CONECT C2 3 C7 O1 C3 CONECT O1 2 C2 H1 CONECT C3 3 C2 CL9 C4 CONECT CL9 1 C3 CONECT C4 3 C3 C5 H2 CONECT C6 3 C7 C5 H3 CONECT C5 3 C4 C6 C10 CONECT C10 3 C5 O11 N14 CONECT O11 2 C10 C12 CONECT N14 2 C10 N13 CONECT N13 2 N14 C12 CONECT C12 3 O11 N13 C15 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 BR1 CONECT C17 3 C16 C18 H4 CONECT C18 3 C17 C19 H5 CONECT C20 3 C15 C19 H6 CONECT C19 3 C18 C20 S21 CONECT S21 4 C19 O23 O22 F1 CONECT O23 1 S21 CONECT O22 1 S21 CONECT BR1 1 C16 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H6 1 C20 CONECT F1 1 S21 END HET 0UC 31 HETNAM 0UC 4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadi HETNAM 2 0UC azol-2-yl]benzenesulfonyl fluoride FORMUL 0UC C14 H6 Br Cl2 F N2 O4 S RESIDUE 0UD 47 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 H4 CONECT C03 4 C02 H5 H6 H7 CONECT C04 3 C02 C05 C12 CONECT C05 3 C04 C06 H8 CONECT C06 3 C05 C07 H9 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 C09 C12 CONECT C09 4 C08 C10 C11 H11 CONECT C10 4 C09 H12 H13 H14 CONECT C11 4 C09 H15 H16 H17 CONECT C12 3 C04 C08 N13 CONECT C14 3 N13 N15 O21 CONECT C16 3 N15 N17 N20 CONECT C18 4 C19 N17 H18 H19 CONECT C19 4 C18 H20 H21 H22 CONECT N13 3 C12 C14 H23 CONECT N15 3 C14 C16 H24 CONECT N17 3 C16 C18 H25 CONECT N20 2 C16 H26 CONECT O21 1 C14 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 N13 CONECT H24 1 N15 CONECT H25 1 N17 CONECT H26 1 N20 END HET 0UD 47 HETNAM 0UD N-[2,6-di(propan-2-yl)phenyl]-N'-(N-ethylcarbamimidoyl) HETNAM 2 0UD urea FORMUL 0UD C16 H26 N4 O1 RESIDUE 0UE 85 CONECT FE 6 O11 O12 O21 O22 CONECT FE 6 O31 O32 CONECT O11 2 FE N11 CONECT O12 2 FE C11 CONECT O21 2 FE N21 CONECT O22 2 FE C21 CONECT O31 2 FE N31 CONECT O32 2 FE C31 CONECT N11 3 O11 C11 C39 CONECT C11 3 O12 N11 C12 CONECT C12 4 C11 C13 H2 H3 CONECT C13 4 C12 C14 H4 H5 CONECT C14 3 C13 O13 N12 CONECT O13 1 C14 CONECT N12 3 C14 C15 H6 CONECT C15 4 N12 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C17 4 C16 C18 H13 H14 CONECT C19 4 C18 N21 H15 H16 CONECT N21 3 O21 C19 C21 CONECT C21 3 O22 N21 C22 CONECT C22 4 C21 C23 H18 H19 CONECT C23 4 C22 C24 H20 H21 CONECT C24 3 C23 O23 N22 CONECT O23 1 C24 CONECT N22 3 C24 C25 H22 CONECT C25 4 N22 C26 H23 H24 CONECT C26 4 C25 C27 H25 H26 CONECT C27 4 C26 C28 H27 H28 CONECT C28 4 C27 C29 H29 H30 CONECT C29 4 C28 N31 H31 H32 CONECT N31 3 O31 C29 C31 CONECT C31 3 O32 N31 C32 CONECT C32 4 C31 H34 H35 H36 CONECT C39 4 N11 C40 H37 H38 CONECT C40 4 C39 C41 H39 H40 CONECT C41 4 C40 C42 H41 H42 CONECT C42 4 C41 C43 H43 H44 CONECT C43 4 C42 N44 H45 H46 CONECT N44 3 C43 H47 H48 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 N12 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 N22 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C39 CONECT H38 1 C39 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C42 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 N44 CONECT H48 1 N44 END HET 0UE 85 HETNAM 0UE Ferrioxamine B FORMUL 0UE C25 H45 Fe N6 O8 RESIDUE 0UF 70 CONECT O5 1 S1 CONECT S1 4 O5 O4 O6 C13 CONECT O4 1 S1 CONECT O6 2 S1 H38 CONECT C13 4 S1 C4 H1 H2 CONECT C4 4 C13 C1 H3 H4 CONECT C1 4 C4 N1 H5 H6 CONECT N1 3 C1 C8 C9 CONECT C8 3 N1 C17 C14 CONECT C17 3 C8 C23 H7 CONECT C23 3 C17 C26 H8 CONECT C26 3 C23 C20 H9 CONECT C20 3 C26 C14 H10 CONECT C14 3 C8 C20 O1 CONECT O1 2 C14 C9 CONECT C9 3 N1 O1 C18 CONECT C18 3 C9 C24 H11 CONECT C24 3 C18 C25 H13 CONECT C25 3 C24 C19 H15 CONECT C19 3 C25 C10 H17 CONECT C10 3 C19 C12 C11 CONECT C12 3 C10 O3 N3 CONECT O3 1 C12 CONECT C11 3 C10 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 C2 C7 CONECT C2 4 N2 C5 H20 H21 CONECT C5 4 C2 C15 H22 H23 CONECT C15 4 C5 C21 H24 H25 CONECT C21 4 C15 H26 H27 H28 CONECT C7 3 N2 S2 N3 CONECT S2 1 C7 CONECT N3 3 C12 C7 C3 CONECT C3 4 N3 C6 H29 H30 CONECT C6 4 C3 C16 H31 H32 CONECT C16 4 C6 C22 H33 H34 CONECT C22 4 C16 H35 H36 H37 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C17 CONECT H8 1 C23 CONECT H9 1 C26 CONECT H10 1 C20 CONECT H11 1 C18 CONECT H13 1 C24 CONECT H15 1 C25 CONECT H17 1 C19 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C21 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C6 CONECT H32 1 C6 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C22 CONECT H38 1 O6 END HET 0UF 70 HETNAM 0UF 3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrah HETNAM 2 0UF ydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-ben HETNAM 3 0UF zoxazol-3(2H)-yl]propane-1-sulfonic acid FORMUL 0UF C26 H33 N3 O6 S2 RESIDUE 0UH 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' H3 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C6 3 N6 C5 N1 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 N7 C6 C4 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H3 1 O3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN1 1 N1 CONECT OP3 2 P H1 CONECT H1 1 OP3 END HET 0UH 37 HETNAM 0UH 2'-deoxy-2-oxoadenosine 5'-(dihydrogen phosphate) FORMUL 0UH C10 H14 N5 O7 P1 RESIDUE 0UI 22 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C2 CONECT C6 3 C5 C11 C7 CONECT C11 3 C6 C10 C1 CONECT C7 3 C6 C8 H2 CONECT C8 3 C7 C9 O2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C11 C9 H4 CONECT N1 3 C1 C2 H5 CONECT C3 3 C4 S1 H6 CONECT O1 1 C1 CONECT C1 3 C11 N1 O1 CONECT C2 3 C5 N1 S1 CONECT S1 2 C3 C2 CONECT O2 2 C8 H7 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 N1 CONECT H6 1 C3 CONECT H7 1 O2 END HET 0UI 22 HETNAM 0UI 8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one FORMUL 0UI C11 H7 N1 O2 S1 RESIDUE 0UJ 46 CONECT C4 4 C5 N3 H1 H2 CONECT C14 4 C7 C12 H3 H4 CONECT C5 3 C4 N6 N27 CONECT C11 4 C9 C12 H5 H6 CONECT C7 4 C14 C9 N6 H7 CONECT C9 4 C11 C7 C15 H8 CONECT C12 4 C14 C11 C16 H9 CONECT N3 3 C4 S2 H10 CONECT C1 4 S2 H11 H12 H13 CONECT S2 4 N3 C1 O28 O29 CONECT N6 3 C5 C7 C17 CONECT C15 4 C9 C16 H14 H15 CONECT C16 4 C12 C15 H16 H17 CONECT C17 3 N6 C18 C26 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 N21 H19 CONECT N21 3 C20 C23 H20 CONECT C23 3 C18 N21 N24 CONECT N24 2 C23 C25 CONECT C25 3 N24 C26 H21 CONECT C26 3 C17 C25 N27 CONECT N27 2 C5 C26 CONECT O28 1 S2 CONECT O29 1 S2 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C14 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C12 CONECT H10 1 N3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 N21 CONECT H21 1 C25 END HET 0UJ 46 HETNAM 0UJ N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroi HETNAM 2 0UJ midazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanes HETNAM 3 0UJ ulfonamide FORMUL 0UJ C17 H21 N5 O2 S1 RESIDUE 0UK 125 CONECT C1 4 C2 C19 C20 N21 CONECT C2 4 C1 C3 C25 C26 CONECT C3 4 C2 C4 C30 H3 CONECT C4 3 C3 C5 N21 CONECT C5 3 C4 C6 C35 CONECT C6 3 C5 C7 N22 CONECT C7 4 C6 C8 C36 C37 CONECT C8 4 C7 C9 C41 H8 CONECT C9 3 C8 C10 N22 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 N23 CONECT C12 4 C11 C13 C46 C47 CONECT C13 4 C12 C14 C48 H13 CONECT C14 4 C13 C15 N23 H14 CONECT C15 4 C14 C16 C64 H15 CONECT C16 3 C15 C17 N24 CONECT C17 4 C16 C18 C54 C55 CONECT C18 4 C17 C19 C60 H18 CONECT C19 4 C1 C18 N24 H19 CONECT C20 4 C1 H20 H20A H20B CONECT N21 2 C1 C4 CONECT N22 2 C6 C9 CONECT N23 3 C11 C14 HN23 CONECT N24 2 C16 C19 CONECT C25 4 C2 H25 H25A H25B CONECT C26 4 C2 C27 H26 H26A CONECT C27 3 C26 O28 O29 CONECT O28 2 C27 HO28 CONECT O29 1 C27 CONECT C30 4 C3 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 3 C31 O33 O34 CONECT O33 2 C32 HO33 CONECT O34 1 C32 CONECT C35 4 C5 H35 H35A H35B CONECT C36 4 C7 H36 H36A H36B CONECT C37 4 C7 C38 H37 H37A CONECT C38 3 C37 O39 O40 CONECT O39 1 C38 CONECT O40 2 C38 HO40 CONECT C41 4 C8 C42 H41 H41A CONECT C42 4 C41 C43 H42 H42A CONECT C43 3 C42 O44 O45 CONECT O44 1 C43 CONECT O45 2 C43 HO45 CONECT C46 4 C12 H46 H46A H46B CONECT C47 4 C12 H47 H47A H47B CONECT C48 4 C13 C49 H48 H48A CONECT C49 4 C48 C50 H49 H49A CONECT C50 3 C49 O51 O52 CONECT O51 1 C50 CONECT O52 2 C50 HO52 CONECT C54 4 C17 H54 H54A H54B CONECT C55 4 C17 C56 H55 H55A CONECT C56 4 C55 C57 H56 H56A CONECT C57 3 C56 O58 O59 CONECT O58 2 C57 HO58 CONECT O59 1 C57 CONECT C60 4 C18 C61 H60 H60A CONECT C61 3 C60 O62 O63 CONECT O62 2 C61 HO62 CONECT O63 1 C61 CONECT C64 4 C15 H64 H64A H64B CONECT H3 1 C3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT HO28 1 O28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO33 1 O33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT HO40 1 O40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT HO45 1 O45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT HO52 1 O52 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H54B 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT HO58 1 O58 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT HO62 1 O62 CONECT H64 1 C64 CONECT H64A 1 C64 CONECT H64B 1 C64 END HET 0UK 125 HETNAM 0UK 3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13, HETNAM 2 0UK 18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3- HETNAM 3 0UK oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12, HETNAM 4 0UK 17,22-octahydrocorrin-7-yl]propanoic acid FORMUL 0UK C45 H62 N4 O14 RESIDUE 0UL 25 CONECT CAE 3 CAC CAM H1 CONECT CAC 3 CAE CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAF H4 CONECT CAF 3 CAD CAM H5 CONECT CAM 3 CAE CAF CAN CONECT CAN 3 CAM NAI CAH CONECT NAI 2 CAN CAG CONECT CAG 3 NAI CAO H6 CONECT CAO 3 CAG NAJ NAP CONECT NAJ 2 CAO CAL CONECT CAL 3 NAJ NAA NAK CONECT NAA 3 CAL H7 H8 CONECT NAK 2 CAL NAP CONECT NAP 3 CAO NAK CAH CONECT CAH 3 CAN NAP H9 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 NAA CONECT H8 1 NAA CONECT H9 1 CAH END HET 0UL 25 HETNAM 0UL 6-phenyl[1,2,4]triazolo[1,5-a]pyrazin-2-amine FORMUL 0UL C11 H9 N5 RESIDUE 0UM 59 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT O 2 C H2 CONECT C 3 O CA OXT CONECT CA 4 C N CB H3 CONECT N 3 CA H4 H5 CONECT CB 4 CA CAM H7 H8 CONECT CAM 4 CB CAY H9 H10 CONECT CAY 4 CAM NAR CAN H11 CONECT NAR 3 CAY CAK H12 CONECT CAK 4 NAR CAJ H14 H15 CONECT CAJ 4 CAK CAA H16 H17 CONECT CAA 4 CAJ H18 H19 H20 CONECT CAN 4 CAY CBB H21 H22 CONECT CBB 4 CAN OAS CAZ H23 CONECT OAS 2 CBB CBC CONECT CAZ 4 CBB OAF CBA H24 CONECT OAF 2 CAZ H25 CONECT CBA 4 CAZ OAG CBC H26 CONECT OAG 2 CBA H27 CONECT CBC 4 OAS CBA N9 H28 CONECT N9 3 C4 C8 CBC CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H29 CONECT N6 3 C6 H30 H31 CONECT OXT 1 C CONECT H1 1 C8 CONECT H2 1 O CONECT H3 1 CA CONECT H4 1 N CONECT H5 1 N CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAY CONECT H12 1 NAR CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAJ CONECT H17 1 CAJ CONECT H18 1 CAA CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAN CONECT H22 1 CAN CONECT H23 1 CBB CONECT H24 1 CAZ CONECT H25 1 OAF CONECT H26 1 CBA CONECT H27 1 OAG CONECT H28 1 CBC CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 END HET 0UM 59 HETNAM 0UM (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9- HETNAM 2 0UM yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)h HETNAM 3 0UM exanoic acid FORMUL 0UM C18 H29 N7 O5 RESIDUE 0UN 62 CONECT CAT 4 CAR NBO HAT HATA CONECT CAR 4 CAT NBN HAR HARA CONECT NBN 3 CAR CAB CAS CONECT CAB 4 NBN HAB HABA HABB CONECT CAS 4 NBN CAU HAS HASA CONECT CAU 4 CAS NBO HAU HAUA CONECT NBO 3 CAT CAU CBH CONECT CBH 3 NBO CAO CAK CONECT CAO 3 CBH CBK HAO CONECT CBK 3 CAO OBA CBJ CONECT OBA 2 CBK CAA CONECT CAA 4 OBA HAA HAAA HAAB CONECT CAK 3 CBH CAL HAK CONECT CAL 3 CAK CBJ HAL CONECT CBJ 3 CBK CAL NAZ CONECT NAZ 3 CBJ C2 HNAZ CONECT C2 3 NAZ N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 CL5 C4 CONECT CL5 1 C5 CONECT C4 3 N3 C5 OBB CONECT OBB 2 C4 CBG CONECT CBG 3 OBB CAN CAJ CONECT CAN 3 CBG CBF HAN CONECT CAJ 3 CBG CAH HAJ CONECT CAH 3 CAJ CAI HAH CONECT CAI 3 CAH CBF HAI CONECT CBF 3 CAN CAI NAY CONECT NAY 3 CBF CBD HNAY CONECT CBD 3 NAY OAE CAQ CONECT OAE 1 CBD CONECT CAQ 3 CBD CAP HAQ CONECT CAP 3 CAQ HAP HAPA CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAO 1 CAO CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAZ 1 NAZ CONECT H6 1 C6 CONECT HAN 1 CAN CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HNAY 1 NAY CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAPA 1 CAP END HET 0UN 62 HETNAM 0UN N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl HETNAM 2 0UN )phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide FORMUL 0UN C25 H27 Cl N6 O3 RESIDUE 0UO 31 CONECT O3 2 C17 C19 CONECT C11 3 C10 N6 H7 CONECT C13 3 C14 C18 N6 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 O3 C16 C18 CONECT C18 3 C13 C17 C10 CONECT C19 4 O3 H11 H12 H13 CONECT C 3 CA O OXT CONECT CA 4 C C9 N HA CONECT C9 4 CA C10 H29 H30 CONECT C10 3 C11 C18 C9 CONECT N 3 CA H H2 CONECT O 1 C CONECT N6 3 C11 C13 H41 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 CONECT HA 1 CA CONECT H29 1 C9 CONECT H30 1 C9 CONECT H 1 N CONECT H41 1 N6 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 0UO 31 HETNAM 0UO 4-methoxy-L-tryptophan FORMUL 0UO C12 H14 N2 O3 RESIDUE 0UP 65 CONECT C1 3 C3 C5 H1 CONECT C2 3 C4 C8 H2 CONECT C3 3 C1 C9 H3 CONECT C4 3 C2 C10 H4 CONECT C5 3 C1 C12 H5 CONECT C6 3 C8 C11 H6 CONECT C7 3 C9 C12 H7 CONECT C8 3 C2 C6 C23 CONECT C9 3 C3 C7 N25 CONECT C10 3 C4 C11 O30 CONECT C11 3 C6 C10 O31 CONECT C12 3 C5 C7 F32 CONECT C13 4 C16 C18 H8 H9 CONECT C14 4 C17 C18 H10 H11 CONECT C15 4 C18 N26 H12 H13 CONECT C16 4 C13 N27 H14 H15 CONECT C17 4 C14 C19 N27 H16 CONECT C18 4 C13 C14 C15 N25 CONECT C19 4 C17 H17 H18 H19 CONECT C20 4 C24 H20 H21 H22 CONECT C21 4 C24 H23 H24 H25 CONECT C22 4 N26 H26 H27 H28 CONECT C23 4 C8 N27 H29 H30 CONECT C24 4 C20 C21 O31 H31 CONECT N25 3 C9 C18 S33 CONECT N26 3 C15 C22 S33 CONECT N27 3 C16 C17 C23 CONECT O28 1 S33 CONECT O29 1 S33 CONECT O30 2 C10 H33 CONECT O31 2 C11 C24 CONECT F32 1 C12 CONECT S33 4 N25 N26 O28 O29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H33 1 O30 END HET 0UP 65 HETNAM 0UP 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido HETNAM 2 0UP -2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propa HETNAM 3 0UP n-2-yloxy)phenol FORMUL 0UP C24 H32 F1 N3 O4 S1 RESIDUE 0UQ 64 CONECT C1 4 C2 C5 H1 H2 CONECT C2 4 C1 N1 H3 H4 CONECT N1 3 C2 C3 C14 CONECT C3 4 N1 C4 C6 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C1 C4 N2 C7 CONECT C6 4 C3 H9 H10 H11 CONECT N2 3 C5 C8 S1 CONECT C7 4 C5 N3 H12 H13 CONECT C8 3 N2 C9 C13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 F1 CONECT C13 3 C8 C12 H17 CONECT F1 1 C12 CONECT C14 4 N1 C15 H18 H19 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H20 CONECT C17 3 C16 C18 O1 CONECT C18 3 C17 C19 H21 CONECT C19 3 C18 C20 H22 CONECT C20 3 C15 C19 H23 CONECT O1 2 C17 C21 CONECT C21 4 O1 C22 C23 H24 CONECT C22 4 C21 H25 H26 H27 CONECT C23 4 C21 H28 H29 H30 CONECT S1 4 N2 N3 O2 O3 CONECT N3 3 C7 S1 C24 CONECT O2 1 S1 CONECT C24 4 N3 H31 H32 H33 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C24 END HET 0UQ 64 HETNAM 0UQ (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2- HETNAM 2 0UQ yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-d HETNAM 3 0UQ ioxide FORMUL 0UQ C24 H32 F1 N3 O3 S1 RESIDUE 0UR 133 CONECT C28 4 C29 C38 C19 C36 CONECT C29 4 C28 C30 H1 H2 CONECT C30 4 C29 C31 O40 H3 CONECT C31 3 C30 C32 H4 CONECT C32 3 C31 C19 C33 CONECT C34 4 C27 H5 H6 H7 CONECT C37 4 C23 H8 H9 H10 CONECT C38 4 C28 H11 H12 H13 CONECT O40 2 C30 H14 CONECT C43 4 C3 O44 H15 H16 CONECT C1 3 C23 C27 C41 CONECT C2 3 C3 C41 O42 CONECT C3 3 C43 C2 C4 CONECT C4 3 C3 C5 H17 CONECT C5 3 C4 C6 H18 CONECT C6 3 C5 C7 H19 CONECT C10 3 C11 C9 H20 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 C21 CONECT C13 3 C12 C14 H22 CONECT C14 3 C13 C15 H23 CONECT C15 3 C14 C16 H24 CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 C18 H25 CONECT C18 3 C17 C19 H26 CONECT C19 4 C28 C32 C18 H27 CONECT C20 4 C7 H28 H29 H30 CONECT C21 4 C12 H31 H32 H33 CONECT C22 4 C16 H34 H35 H36 CONECT C23 4 C37 C1 C24 C35 CONECT C24 4 C23 C25 H37 H38 CONECT C25 4 C24 C26 O39 H39 CONECT C26 4 C25 C27 H40 H41 CONECT C27 3 C34 C1 C26 CONECT C33 4 C32 H42 H43 H44 CONECT C35 4 C23 H45 H46 H47 CONECT C36 4 C28 H48 H49 H50 CONECT C41 4 C1 C2 H51 H52 CONECT C45 3 C46 O44 O57 CONECT C46 3 C45 C47 H53 CONECT C47 3 C46 C48 H54 CONECT C48 4 C47 C49 H55 H56 CONECT C49 4 C48 C50 H57 H58 CONECT C50 4 C49 C51 H59 H60 CONECT C51 4 C50 C52 H61 H62 CONECT C52 4 C51 C53 H63 H64 CONECT C53 4 C52 C54 H65 H66 CONECT C54 4 C53 C55 H67 H68 CONECT C55 4 C54 C56 H69 H70 CONECT C56 4 C55 H71 H72 H73 CONECT C7 3 C6 C20 C8 CONECT C8 3 C7 C9 H74 CONECT C9 3 C10 C8 H75 CONECT O39 2 C25 H76 CONECT O42 1 C2 CONECT O44 2 C43 C45 CONECT O57 1 C45 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C30 CONECT H4 1 C31 CONECT H5 1 C34 CONECT H6 1 C34 CONECT H7 1 C34 CONECT H8 1 C37 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H13 1 C38 CONECT H14 1 O40 CONECT H15 1 C43 CONECT H16 1 C43 CONECT H17 1 C4 CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C13 CONECT H23 1 C14 CONECT H24 1 C15 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C22 CONECT H37 1 C24 CONECT H38 1 C24 CONECT H39 1 C25 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C33 CONECT H43 1 C33 CONECT H44 1 C33 CONECT H45 1 C35 CONECT H46 1 C35 CONECT H47 1 C35 CONECT H48 1 C36 CONECT H49 1 C36 CONECT H50 1 C36 CONECT H51 1 C41 CONECT H52 1 C41 CONECT H53 1 C46 CONECT H54 1 C47 CONECT H55 1 C48 CONECT H56 1 C48 CONECT H57 1 C49 CONECT H58 1 C49 CONECT H59 1 C50 CONECT H60 1 C50 CONECT H61 1 C51 CONECT H62 1 C51 CONECT H63 1 C52 CONECT H64 1 C52 CONECT H65 1 C53 CONECT H66 1 C53 CONECT H67 1 C54 CONECT H68 1 C54 CONECT H69 1 C55 CONECT H70 1 C55 CONECT H71 1 C56 CONECT H72 1 C56 CONECT H73 1 C56 CONECT H74 1 C8 CONECT H75 1 C9 CONECT H76 1 O39 END HET 0UR 133 HETNAM 0UR Siphonein FORMUL 0UR C52 H76 O5 RESIDUE 0US 79 CONECT C16 3 C15 H16 H16A CONECT C15 3 C16 C21 H15 CONECT C21 4 C15 N5 H21 H21A CONECT N5 3 C21 S1 HN5 CONECT S1 4 N5 O1 O2 C5 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C5 3 S1 C7 C22 CONECT C7 3 C5 C6 H7 CONECT C22 3 C5 C26 H22 CONECT C26 3 C22 C23 H26 CONECT C23 3 C26 C6 H23 CONECT C6 3 C7 C23 C4 CONECT C4 3 C6 O3 N3 CONECT O3 1 C4 CONECT N3 3 C4 C1 HN3 CONECT C1 3 N3 N1 N2 CONECT N1 2 C1 C2 CONECT C2 3 N1 C10 C3 CONECT C10 3 C2 C11 H10 CONECT C11 3 C10 C12 C17 CONECT C12 4 C11 N4 H12 H12A CONECT N4 3 C12 C24 C25 CONECT C24 4 N4 C29 H24 H24A CONECT C29 4 C24 C30 H29 H29A CONECT C30 4 C29 C28 H30 H30A CONECT C28 4 C30 C25 H28 H28A CONECT C25 4 N4 C28 H25 H25A CONECT C17 3 C11 C9 H17 CONECT C9 3 C17 C3 H9 CONECT C3 3 C2 C9 N2 CONECT N2 3 C1 C3 C8 CONECT C8 4 N2 C14 C13 H8 CONECT C14 4 C8 C19 H14 H14A CONECT C19 4 C14 C20 H19 H19A CONECT C13 4 C8 C18 H13 H13A CONECT C18 4 C13 C20 H18 H18A CONECT C20 4 C19 C18 C27 H20 CONECT C27 4 C20 O4 H27 H27A CONECT O4 2 C27 HO4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT HN5 1 N5 CONECT H7 1 C7 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO4 1 O4 END HET 0US 79 HETNAM 0US N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-y HETNAM 2 0US lmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamo HETNAM 3 0US yl)benzamide FORMUL 0US C30 H39 N5 O4 S1 RESIDUE 0UT 29 CONECT O01 1 C02 CONECT C02 3 O01 O03 C04 CONECT O03 2 C02 H1 CONECT C04 4 C02 O05 C07 C06 CONECT O05 2 C04 H2 CONECT C07 3 C04 C6 C10 CONECT H1 1 O03 CONECT H2 1 O05 CONECT C1 3 C2 C06 H9 CONECT C2 3 C1 C3 H10 CONECT C3 3 C2 C4 H11 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C06 H13 CONECT C06 3 C04 C1 C5 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT C6 3 C07 C7 H3 CONECT C7 3 C6 C8 H4 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C07 C9 H7 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 END HET 0UT 29 HETSYN 0UT Benzillic acid HETNAM 0UT hydroxy(diphenyl)acetic acid FORMUL 0UT C14 H12 O3 RESIDUE 0UU 69 CONECT C28 4 O2 H1 H2 H3 CONECT O2 2 C28 C27 CONECT C27 3 O2 O3 C15 CONECT O3 1 C27 CONECT C15 4 C27 C16 C14 H4 CONECT C16 4 C15 C17 H5 H6 CONECT C17 4 C16 C12 H7 H8 CONECT C14 4 C15 C13 H9 H10 CONECT C13 4 C14 C12 H11 H12 CONECT C12 4 C17 C13 N2 H13 CONECT N2 3 C12 C3 C19 CONECT C3 3 N2 C5 C1 CONECT C5 3 C3 C6 H14 CONECT C6 3 C5 C18 C4 CONECT C18 4 C6 N3 H15 H16 CONECT N3 3 C18 C7 C11 CONECT C7 4 N3 C8 H18 H19 CONECT C8 4 C7 C9 H20 H21 CONECT C9 4 C8 C10 H22 H23 CONECT C10 4 C9 C11 H24 H25 CONECT C11 4 N3 C10 H26 H27 CONECT C4 3 C6 C2 H28 CONECT C2 3 C4 C1 H29 CONECT C1 3 C3 C2 N1 CONECT N1 2 C1 C19 CONECT C19 3 N2 N1 N4 CONECT N4 3 C19 C20 H30 CONECT C20 3 N4 O1 C21 CONECT O1 1 C20 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H31 CONECT C23 3 C22 C24 H32 CONECT C24 3 C23 C25 H33 CONECT C25 3 C24 C26 H34 CONECT C26 3 C21 C25 H35 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C12 CONECT H14 1 C5 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C8 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C4 CONECT H29 1 C2 CONECT H30 1 N4 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 END HET 0UU 69 HETNAM 0UU methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl) HETNAM 2 0UU -1H-benzimidazol-1-yl]cyclohexanecarboxylate FORMUL 0UU C28 H34 N4 O3 RESIDUE 0UV 86 CONECT C24 4 C23 H1 H2 H3 CONECT C23 4 C24 C25 N5 H4 CONECT C25 4 C23 H5 H6 H7 CONECT N5 3 C23 C22 H8 CONECT C22 3 N5 O2 C19 CONECT O2 1 C22 CONECT C19 4 C22 C20 C18 H9 CONECT C20 4 C19 C21 H10 H11 CONECT C21 4 C20 C16 H12 H13 CONECT C18 4 C19 C17 H14 H15 CONECT C17 4 C18 C16 H16 H17 CONECT C16 4 C21 C17 N1 H18 CONECT N1 3 C16 C4 C7 CONECT C4 3 N1 C3 C5 CONECT C3 3 C4 C2 H19 CONECT C2 3 C3 C15 C1 CONECT C15 4 C2 N4 H20 H21 CONECT N4 3 C15 C30 C26 CONECT C30 4 N4 C29 H23 H24 CONECT C29 4 C30 C28 H25 H26 CONECT C26 4 N4 C27 H27 H28 CONECT C27 4 C26 C28 H29 H30 CONECT C28 4 C29 C27 C31 H31 CONECT C31 4 C28 C32 C33 O3 CONECT C32 4 C31 H32 H33 H34 CONECT C33 4 C31 H35 H36 H37 CONECT O3 2 C31 H38 CONECT C1 3 C2 C6 H39 CONECT C6 3 C1 C5 H40 CONECT C5 3 C4 C6 N2 CONECT N2 3 C5 C7 H22 CONECT C7 3 N1 N2 N3 CONECT N3 2 C7 C8 CONECT C8 3 N3 O1 C9 CONECT O1 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H42 CONECT C11 3 C10 C12 H43 CONECT C12 3 C11 F1 C13 CONECT F1 1 C12 CONECT C13 3 C12 C14 H44 CONECT C14 3 C9 C13 H45 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C23 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 N5 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C16 CONECT H19 1 C3 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H23 1 C30 CONECT H24 1 C30 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C28 CONECT H32 1 C32 CONECT H33 1 C32 CONECT H34 1 C32 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C33 CONECT H38 1 O3 CONECT H39 1 C1 CONECT H40 1 C6 CONECT H42 1 C10 CONECT H43 1 C11 CONECT H44 1 C13 CONECT H45 1 C14 CONECT H22 1 N2 END HET 0UV 86 HETNAM 0UV 4-fluoro-N-{(2E)-6-{[4-(2-hydroxypropan-2-yl)piperidin- HETNAM 2 0UV 1-yl]methyl}-1-[cis-4-(propan-2-ylcarbamoyl)cyclohexyl] HETNAM 3 0UV -1,3-dihydro-2H-benzimidazol-2-ylidene}benzamide FORMUL 0UV C33 H44 F1 N5 O3 RESIDUE 0UW 19 CONECT N3 3 C4 C2 H6 CONECT C4 3 N3 C8 N5 CONECT C8 3 C4 C13 C9 CONECT C10 3 C9 C11 H1 CONECT C13 3 C8 C12 H2 CONECT O1 1 C2 CONECT C2 3 N3 O1 N6 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 H7 CONECT C9 3 C8 C10 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C13 C11 H5 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 N3 CONECT H7 1 N6 END HET 0UW 19 HETNAM 0UW 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one FORMUL 0UW C8 H7 N3 O1 RESIDUE 0UX 62 CONECT N1 3 C1 C4 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N2 C8 CONECT N2 2 C3 C4 CONECT C4 3 N1 N2 N3 CONECT N3 3 C4 H2 H3 CONECT C5 3 C2 C6 H4 CONECT C6 3 C5 C7 N5 CONECT C7 3 C6 C8 N7 CONECT C8 3 C3 C7 C9 CONECT C9 4 C8 C10 H5 H6 CONECT C10 4 C9 N4 H7 H8 CONECT N4 3 C10 C11 H9 CONECT C11 4 N4 C14 H11 H12 CONECT N5 3 C6 C12 H13 CONECT C12 3 N5 N6 N7 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 H15 H16 H17 CONECT N7 2 C7 C12 CONECT C14 4 C11 C15 C19 C21 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 C22 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 C20 H24 CONECT C19 4 C14 C18 H25 H26 CONECT C20 4 C18 C23 H27 H28 CONECT C21 4 C14 C23 H29 H30 CONECT C22 4 C16 C23 H31 H32 CONECT C23 4 C20 C21 C22 H33 CONECT H1 1 N1 CONECT H2 1 N3 CONECT H3 1 N3 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 N4 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N5 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C20 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C23 END HET 0UX 62 HETNAM 0UX 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3. HETNAM 2 0UX 1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imi HETNAM 3 0UX dazo[4,5-g]quinazolin-8-one FORMUL 0UX C23 H31 N7 O1 RESIDUE 0UZ 21 CONECT N 3 CA H H2 CONECT CA 4 N C C1 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT C1 3 CA C2 C6 CONECT C2 3 C1 C3 H6 CONECT C3 3 C2 CL3 C4 CONECT CL3 1 C3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 C1 C5 H9 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H6 1 C2 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0UZ 21 HETNAM 0UZ (2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid FORMUL 0UZ C8 H8 Cl N O3 RESIDUE 0V0 46 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 O3 H2 H2A CONECT O3 2 C2 C4 CONECT C4 3 O3 C5 C23 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O7 C21 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 H8 H8A CONECT C9 2 C8 C10 CONECT C10 2 C9 C11 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 3 C11 C19 H20 CONECT C21 3 C6 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C4 C22 C24 CONECT C24 4 C23 N25 H24 H24A CONECT N25 4 C24 HN25 HN2A HN2B CONECT HN25 1 N25 CONECT HN2A 1 N25 CONECT HN2B 1 N25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 END HET 0V0 46 HETNAM 0V0 (2-ethoxy-4-{[3-(isoquinolin-7-yl)prop-2-yn-1-yl]oxy}ph HETNAM 2 0V0 enyl)methanaminium FORMUL 0V0 C21 H21 N2 O2 1+ RESIDUE 0V1 17 CONECT C1 4 C2 O1 H1 H2 CONECT C2 4 C1 C3 O2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 O4 H6 H7 CONECT O4 2 C4 H8 CONECT O2 2 C2 H9 CONECT O1 2 C1 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 O4 CONECT H9 1 O2 CONECT H10 1 O1 END HET 0V1 17 HETSYN 0V1 (S)-1,2,4-butanentriol HETNAM 0V1 (2~{S})-butane-1,2,4-triol FORMUL 0V1 C4 H10 O3 RESIDUE 0V2 76 CONECT N1 2 C1 C42 CONECT C1 3 N1 C2 C40 CONECT C2 3 C1 C3 C26 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 N2 H4 H5 CONECT N2 3 C4 C5 H6 CONECT C5 4 N2 C6 H8 H9 CONECT C6 4 C5 C7 C25 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C24 H15 C10 CONECT C24 4 C9 C25 H17 H18 CONECT C25 4 C6 C24 H19 H20 CONECT C26 3 C2 C27 N5 CONECT C27 3 C26 N3 C30 CONECT N3 3 C27 C28 H21 CONECT C28 3 N3 N4 N5 CONECT N4 3 C28 C29 H22 CONECT C29 4 N4 H23 H24 H25 CONECT N5 2 C26 C28 CONECT C30 3 C27 C40 H27 CONECT C40 3 C1 C30 C41 CONECT C41 3 C40 O1 N6 CONECT O1 1 C41 CONECT N6 3 C41 C42 H351 CONECT C42 3 N1 N6 N7 CONECT N7 3 C42 H28 H29 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 N2 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 N3 CONECT H22 1 N4 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H27 1 C30 CONECT H28 1 N7 CONECT H29 1 N7 CONECT C10 2 C9 C11 CONECT C11 2 C10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H16 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H30 CONECT C17 3 C12 C16 H31 CONECT H7 1 C13 CONECT H16 1 C14 CONECT H30 1 C16 CONECT H31 1 C17 CONECT C18 3 C15 C19 C23 CONECT C19 3 C18 C20 H26 CONECT C20 3 C19 C21 H32 CONECT C21 3 C20 C22 H33 CONECT C22 3 C21 C23 H34 CONECT C23 3 C18 C22 H35 CONECT H26 1 C19 CONECT H32 1 C20 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H351 1 N6 END HET 0V2 76 HETNAM 0V2 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexy HETNAM 2 0V2 l]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-im HETNAM 3 0V2 idazo[4,5-g]quinazolin-8-one FORMUL 0V2 C33 H35 N7 O1 RESIDUE 0V3 65 CONECT N2 2 C1 C26 CONECT C1 3 N2 C2 C8 CONECT C2 3 C1 C3 C25 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N3 C7 CONECT N3 3 C4 C5 H3 CONECT C5 3 N3 N4 N5 CONECT N4 3 C5 C6 H4 CONECT C6 4 N4 H5 H6 H7 CONECT N5 2 C5 C7 CONECT C7 3 C4 N5 C8 CONECT C8 3 C1 C7 C9 CONECT C9 4 C8 C10 H9 H10 CONECT C10 4 C9 N6 H11 H12 CONECT N6 3 C10 C11 H13 CONECT C11 4 N6 C12 H15 H16 CONECT C12 4 C11 C13 C24 H17 CONECT C13 4 C12 C14 H18 H19 CONECT C14 4 C13 C15 H20 H21 CONECT C15 4 C14 C16 C23 H22 CONECT C16 2 C15 C17 CONECT C17 2 C16 C18 CONECT C23 4 C15 C24 H24 H25 CONECT C24 4 C12 C23 H26 H27 CONECT C25 3 C2 O1 N8 CONECT O1 1 C25 CONECT N8 3 C25 C26 H1 CONECT C26 3 N2 N8 N9 CONECT N9 3 C26 H28 H29 CONECT H2 1 C3 CONECT H3 1 N3 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 N6 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C15 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 N9 CONECT H29 1 N9 CONECT C18 3 C17 C19 C27 CONECT C19 3 C18 N1 H8 CONECT N1 2 C19 C21 CONECT C21 3 N1 C22 H14 CONECT C22 3 C21 C27 H23 CONECT C27 3 C18 C22 H30 CONECT H8 1 C19 CONECT H14 1 C21 CONECT H23 1 C22 CONECT H30 1 C27 CONECT H1 1 N8 END HET 0V3 65 HETNAM 0V3 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylet HETNAM 2 0V3 hynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imi HETNAM 3 0V3 dazo[4,5-g]quinazolin-8-one FORMUL 0V3 C26 H30 N8 O1 RESIDUE 0V4 79 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAH CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT OAA 2 CAP CBI CONECT CAB 4 CAC CAI CAQ HAB CONECT CAC 4 CAB CAD CAM HAC CONECT CAD 3 CAC CAE CAO CONECT CAE 3 CAD CAF HAE CONECT CAF 4 CAE CAG CAJ CAW CONECT CAG 3 CAF CAH CAL CONECT CAH 4 O1 CAG CAI HAH CONECT CAI 4 CAB CAH OAR HAI CONECT CAJ 4 CAF CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 3 CAG CAK CAT CONECT CAM 4 CAC CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAD CAN CAP HAO CONECT CAP 4 OAA CAO HAP HAPA CONECT CAQ 4 CAB HAQ HAQA HAQB CONECT OAR 2 CAI HOAR CONECT CAT 4 CAL CAU CAV HAT CONECT CAU 4 CAT HAU HAUA HAUB CONECT CAV 4 CAT HAV HAVA HAVB CONECT CAW 4 CAF HAW HAWA HAWB CONECT CBI 4 OAA HBI HBIA HBIB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAQB 1 CAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAUB 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAVB 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW CONECT HBI 1 CBI CONECT HBIA 1 CBI CONECT HBIB 1 CBI END HET 0V4 79 HETSYN 0V4 16-O-Me-Fusicoccin H HETNAM 0V4 (4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)- HETNAM 2 0V4 6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-d HETNAM 3 0V4 ecahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucop HETNAM 4 0V4 yranoside FORMUL 0V4 C27 H44 O8 RESIDUE 0V5 17 CONECT C1 3 O1 O2' C2 CONECT O1 1 C1 CONECT O2' 2 C1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 H3 H4 H5 CONECT O2 2 C2 P CONECT P 4 O2 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H6 CONECT O3P 2 P H7 CONECT H1 1 O2' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 O2P CONECT H7 1 O3P END HET 0V5 17 HETNAM 0V5 (2R)-2-(phosphonooxy)propanoic acid FORMUL 0V5 C3 H7 O6 P RESIDUE 0V6 42 CONECT C2 3 S1 C3 C11 CONECT S1 2 C2 C5 CONECT C3 3 C2 C4 CL CONECT C4 3 C3 C5 H1 CONECT C5 3 S1 C4 C14 CONECT C6 4 C7 C11 H2 H3 CONECT C7 3 C6 N8 O21 CONECT N8 3 C7 C9 C22 CONECT C9 3 N8 N10 N20 CONECT N10 3 C9 C11 H4 CONECT C11 4 C2 C6 N10 C12 CONECT C12 4 C11 H5 H6 H7 CONECT CL 1 C3 CONECT C14 3 C5 C15 C19 CONECT C15 3 C14 C16 H11 CONECT C16 3 C15 C17 C23 CONECT C17 3 C16 N18 H12 CONECT N18 2 C17 C19 CONECT C19 3 C14 N18 H13 CONECT N20 2 C9 H14 CONECT O21 1 C7 CONECT C22 4 N8 H15 H16 H17 CONECT C23 2 C16 C24 CONECT C24 2 C23 C25 CONECT C25 4 C24 H18 H19 H20 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H11 1 C15 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 N20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 0V6 42 HETNAM 0V6 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]t HETNAM 2 0V6 hiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4 HETNAM 3 0V6 (1H)-one FORMUL 0V6 C18 H17 Cl1 N4 O1 S1 RESIDUE 0V7 27 CONECT OAC 2 SAO H13 CONECT SAO 4 OAC OAA OAB CAJ CONECT OAA 1 SAO CONECT OAB 1 SAO CONECT CAJ 4 SAO CAI H1 H2 CONECT CAI 4 CAJ NAL H3 H4 CONECT NAL 3 CAI CAK H5 CONECT CAK 4 NAL CAN H7 H8 CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H9 CONECT CAM 3 CAH FAD CAF CONECT FAD 1 CAM CONECT CAF 3 CAM CAE H10 CONECT CAE 3 CAF CAG H11 CONECT CAG 3 CAN CAE H12 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 NAL CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAH CONECT H10 1 CAF CONECT H11 1 CAE CONECT H12 1 CAG CONECT H13 1 OAC END HET 0V7 27 HETNAM 0V7 2-[(3-fluorobenzyl)amino]ethanesulfonic acid FORMUL 0V7 C9 H12 F1 N1 O3 S1 RESIDUE 0V8 27 CONECT CAE 3 CAF CAG H1 CONECT CAF 3 CAE CAM H2 CONECT CAG 3 CAE CAN H3 CONECT CAH 3 CAM CAN H4 CONECT CAI 4 CAJ NAL H5 H6 CONECT CAJ 4 CAI SAO H7 H8 CONECT CAK 4 CAN NAL H9 H10 CONECT CAM 3 CAF CAH BR CONECT CAN 3 CAG CAH CAK CONECT NAL 3 CAI CAK H11 CONECT OAA 2 SAO H12 CONECT OAB 1 SAO CONECT OAC 1 SAO CONECT SAO 4 CAJ OAA OAB OAC CONECT BR 1 CAM CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 NAL CONECT H12 1 OAA END HET 0V8 27 HETNAM 0V8 2-[(3-bromobenzyl)amino]ethanesulfonic acid FORMUL 0V8 C9 H12 Br1 N1 O3 S1 RESIDUE 0V9 119 CONECT C2 4 C1 C3 O2 H1 CONECT C1 4 C2 O3P H2 H3 CONECT N 3 C5 H4 H5 CONECT C3 4 C2 O3 H7 H8 CONECT C4 4 C5 O4P H9 H10 CONECT C5 4 N C4 H11 H12 CONECT C10 3 C11 O4 O2 CONECT C11 4 C10 C12 H13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 C16 H21 H22 CONECT C16 4 C15 C17 H23 H24 CONECT C17 4 C16 C18 H25 H26 CONECT C18 3 C17 C19 H27 CONECT C19 3 C18 C20 H28 CONECT C20 4 C19 C21 H29 H30 CONECT C21 4 C20 C22 H31 H32 CONECT C22 4 C21 C23 H33 H34 CONECT C23 4 C22 C24 H35 H36 CONECT C24 4 C23 C25 H37 H38 CONECT C25 4 C24 H39 H40 H41 CONECT C30 3 C31 O5 O3 CONECT C31 4 C30 C32 H42 H43 CONECT C32 4 C31 C33 H44 H45 CONECT C33 4 C32 C34 H46 H47 CONECT C34 4 C33 C35 H48 H49 CONECT C35 4 C34 C36 H50 H51 CONECT C36 4 C35 C37 H52 H53 CONECT C37 4 C36 C38 H54 H55 CONECT C38 4 C37 C39 H56 H57 CONECT C39 4 C38 C40 H58 H59 CONECT C40 4 C39 C41 H60 H61 CONECT C41 4 C40 C42 H62 H63 CONECT C42 4 C41 C43 H64 H65 CONECT C43 4 C42 C44 H66 H67 CONECT C44 4 C43 C45 H68 H69 CONECT C45 4 C44 H70 H71 H72 CONECT O4 1 C10 CONECT O5 1 C30 CONECT O2 2 C2 C10 CONECT O3 2 C3 C30 CONECT O1P 2 P H73 CONECT O2P 1 P CONECT O3P 2 C1 P CONECT O4P 2 C4 P CONECT P 4 O1P O2P O3P O4P CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N CONECT H5 1 N CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H37 1 C24 CONECT H38 1 C24 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 C31 CONECT H43 1 C31 CONECT H44 1 C32 CONECT H45 1 C32 CONECT H46 1 C33 CONECT H47 1 C33 CONECT H48 1 C34 CONECT H49 1 C34 CONECT H50 1 C35 CONECT H51 1 C35 CONECT H52 1 C36 CONECT H53 1 C36 CONECT H54 1 C37 CONECT H55 1 C37 CONECT H56 1 C38 CONECT H57 1 C38 CONECT H58 1 C39 CONECT H59 1 C39 CONECT H60 1 C40 CONECT H61 1 C40 CONECT H62 1 C41 CONECT H63 1 C41 CONECT H64 1 C42 CONECT H65 1 C42 CONECT H66 1 C43 CONECT H67 1 C43 CONECT H68 1 C44 CONECT H69 1 C44 CONECT H70 1 C45 CONECT H71 1 C45 CONECT H72 1 C45 CONECT H73 1 O1P END HET 0V9 119 HETNAM 0V9 (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23- HETNAM 2 0V9 trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec HETNAM 3 0V9 -9-enoate FORMUL 0V9 C37 H72 N1 O8 P1 RESIDUE 0VA 49 CONECT C01 3 C03 C07 H1 CONECT C02 3 C04 C07 H2 CONECT C03 3 C01 C11 H3 CONECT C04 3 C02 C11 H4 CONECT C05 3 C09 C12 H5 CONECT C06 3 C09 C13 H6 CONECT C07 3 C01 C02 C14 CONECT C08 3 C14 C15 C16 CONECT C09 3 C05 C06 C20 CONECT C10 3 C12 C13 N23 CONECT C11 3 C03 C04 O27 CONECT C12 3 C05 C10 CL1 CONECT C13 3 C06 C10 CL2 CONECT C14 3 C07 C08 N21 CONECT C15 3 C08 C18 S28 CONECT C16 3 C08 N22 O26 CONECT C17 3 N22 N24 N25 CONECT C18 4 C15 H7 H8 H9 CONECT C19 4 O27 H10 H11 H12 CONECT C20 4 C09 N25 H13 H14 CONECT N21 2 C14 S28 CONECT N22 3 C16 C17 H15 CONECT N23 3 C10 H16 H17 CONECT N24 2 C17 H18 CONECT N25 3 C17 C20 H19 CONECT O26 1 C16 CONECT O27 2 C11 C19 CONECT S28 2 C15 N21 CONECT CL1 1 C12 CONECT CL2 1 C13 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N22 CONECT H16 1 N23 CONECT H17 1 N23 CONECT H18 1 N24 CONECT H19 1 N25 END HET 0VA 49 HETNAM 0VA N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-me HETNAM 2 0VA thoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide FORMUL 0VA C20 H19 Cl2 N5 O2 S1 RESIDUE 0VB 57 CONECT C01 3 C03 C07 H1 CONECT C02 3 C04 C07 H2 CONECT C03 3 C01 C12 H3 CONECT C04 3 C02 C12 H4 CONECT C05 3 C09 C10 H5 CONECT C06 3 C09 C13 H6 CONECT C07 3 C01 C02 C14 CONECT C08 3 C14 C15 C16 CONECT C09 3 C05 C06 C23 CONECT C10 3 C05 C11 C19 CONECT C11 3 C10 C13 N27 CONECT C12 3 C03 C04 O31 CONECT C13 3 C06 C11 CL1 CONECT C14 3 C07 C08 N24 CONECT C15 3 C08 C20 S32 CONECT C16 3 C08 N25 O29 CONECT C17 3 C21 N27 O30 CONECT C18 3 N25 N26 N28 CONECT C19 4 C10 H7 H8 H9 CONECT C20 4 C15 H10 H11 H12 CONECT C21 4 C17 H13 H14 H15 CONECT C22 4 O31 H16 H17 H18 CONECT C23 4 C09 N28 H19 H20 CONECT N24 2 C14 S32 CONECT N25 3 C16 C18 H21 CONECT N26 2 C18 H22 CONECT N27 3 C11 C17 H23 CONECT N28 3 C18 C23 H24 CONECT O29 1 C16 CONECT O30 1 C17 CONECT O31 2 C12 C22 CONECT S32 2 C15 N24 CONECT CL1 1 C13 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 N25 CONECT H22 1 N26 CONECT H23 1 N27 CONECT H24 1 N28 END HET 0VB 57 HETNAM 0VB N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimi HETNAM 2 0VB doyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carbo HETNAM 3 0VB xamide FORMUL 0VB C23 H24 Cl1 N5 O3 S1 RESIDUE 0VC 41 CONECT C18 4 O17 H1 H2 H3 CONECT O17 2 C18 C16 CONECT C16 4 O17 C15 H4 H5 CONECT C15 4 C16 C13 H6 H7 CONECT C13 4 C15 C12 C14 H8 CONECT C12 4 C13 C14 C6 H9 CONECT C14 4 C13 C12 H10 H11 CONECT C6 3 C12 C5 C1 CONECT C5 3 C6 N4 H12 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H13 CONECT C2 3 C3 C1 O7 CONECT C1 3 C6 C2 H14 CONECT O7 2 C2 C39 CONECT C39 4 O7 C8 H15 H16 CONECT C8 4 C39 C9 N11 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 N11 H20 H21 CONECT N11 3 C8 C10 H22 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C5 CONECT H13 1 C3 CONECT H14 1 C1 CONECT H15 1 C39 CONECT H16 1 C39 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C10 CONECT H22 1 N11 END HET 0VC 41 HETNAM 0VC 3-[(2S)-azetidin-2-ylmethoxy]-5-[(1S,2R)-2-(2-methoxyet HETNAM 2 0VC hyl)cyclopropyl]pyridine FORMUL 0VC C15 H22 N2 O2 RESIDUE 0VD 46 CONECT C1 3 N1 C3 H1 CONECT N1 3 C1 C2 H2 CONECT C2 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C12 3 C13 C11 H5 CONECT C13 3 C12 C8 H6 CONECT C4 4 C5 C3 H7 H8 CONECT C5 4 C4 C6 N3 H9 CONECT C6 3 C5 C7 O1 CONECT C8 3 C13 C9 C7 CONECT C10 3 C9 C11 H10 CONECT C9 3 C8 C10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C11 3 C12 C10 O2 CONECT C19 3 C18 C20 H14 CONECT C18 3 C19 C17 H15 CONECT C17 3 C18 C16 H16 CONECT C20 3 C19 C15 H17 CONECT C16 3 C17 C15 H18 CONECT C15 3 C20 C16 C14 CONECT C14 4 C15 O2 H19 H20 CONECT N3 3 C5 H21 H22 CONECT C3 3 C1 N2 C4 CONECT O1 1 C6 CONECT O2 2 C11 C14 CONECT H1 1 C1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C19 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 C20 CONECT H18 1 C16 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 N3 CONECT H22 1 N3 END HET 0VD 46 HETNAM 0VD (3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-y HETNAM 2 0VD l)butan-2-one FORMUL 0VD C20 H21 N3 O2 RESIDUE 0VE 52 CONECT N1 3 C2 C4 C10 CONECT C2 3 N1 C3 N7 CONECT C3 3 C2 N5 N9 CONECT C4 3 N1 C6 C8 CONECT N5 2 C3 C6 CONECT C6 3 C4 N5 H1 CONECT N7 2 C2 C11 CONECT C8 3 C4 C13 C22 CONECT N9 3 C3 C15 H2 CONECT C10 3 N1 C11 H3 CONECT C11 3 N7 C10 H4 CONECT C12 3 N14 C16 C17 CONECT C13 3 C8 C18 H5 CONECT N14 3 C12 C25 C26 CONECT C15 3 N9 C19 C20 CONECT C16 3 C12 C19 H6 CONECT C17 3 C12 C20 H7 CONECT C18 3 C13 O21 C27 CONECT C19 3 C15 C16 H8 CONECT C20 3 C15 C17 H9 CONECT O21 2 C18 H10 CONECT C22 3 C8 C24 H11 CONECT O23 2 C28 H12 CONECT C24 3 C22 C27 H13 CONECT C25 4 N14 C28 H14 H15 CONECT C26 4 N14 C29 H16 H17 CONECT C27 3 C18 C24 H18 CONECT C28 4 O23 C25 H19 H20 CONECT C29 4 C26 H21 H22 H23 CONECT H1 1 C6 CONECT H2 1 N9 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 O21 CONECT H11 1 C22 CONECT H12 1 O23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET 0VE 52 HETNAM 0VE 3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imida HETNAM 2 0VE zo[1,2-a]pyrazin-5-yl]phenol FORMUL 0VE C22 H23 N5 O2 RESIDUE 0VF 61 CONECT C1 3 N2 N3 N7 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 S9 CONECT C6 3 C4 C5 N8 CONECT N7 3 C1 C17 C21 CONECT N8 2 C6 C12 CONECT S9 2 C5 C12 CONECT C10 3 N13 C18 O24 CONECT N11 3 C4 C19 H1 CONECT C12 3 N8 S9 H2 CONECT N13 3 C10 C22 H3 CONECT C14 3 C20 O25 O32 CONECT C15 3 C16 C19 H4 CONECT C16 3 C15 C23 O34 CONECT C17 4 N7 C22 H5 H6 CONECT C18 3 C10 C27 C28 CONECT C19 3 N11 C15 C33 CONECT C20 3 C14 C29 C30 CONECT C21 4 N7 C26 H7 H8 CONECT C22 4 N13 C17 C26 H9 CONECT C23 3 C16 C31 O35 CONECT O24 1 C10 CONECT O25 1 C14 CONECT C26 4 C21 C22 H10 H11 CONECT C27 3 C18 C30 H12 CONECT C28 3 C18 C29 H13 CONECT C29 3 C20 C28 H14 CONECT C30 3 C20 C27 H15 CONECT C31 3 C23 C33 H16 CONECT O32 2 C14 H17 CONECT C33 3 C19 C31 H18 CONECT O34 2 C16 C36 CONECT O35 2 C23 C37 CONECT C36 4 O34 H19 H20 H21 CONECT C37 4 O35 H22 H23 H24 CONECT H1 1 N11 CONECT H2 1 C12 CONECT H3 1 N13 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 O32 CONECT H18 1 C33 CONECT H19 1 C36 CONECT H20 1 C36 CONECT H21 1 C36 CONECT H22 1 C37 CONECT H23 1 C37 CONECT H24 1 C37 END HET 0VF 61 HETNAM 0VF 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo HETNAM 2 0VF [5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic HETNAM 3 0VF acid FORMUL 0VF C25 H24 N6 O5 S1 RESIDUE 0VG 50 CONECT C1 3 N2 C3 N10 CONECT N2 3 C1 N4 C13 CONECT C3 3 C1 C5 N11 CONECT N4 2 N2 C6 CONECT C5 3 C3 C6 H1 CONECT C6 3 N4 C5 C15 CONECT N7 2 C8 C12 CONECT C8 3 N7 N9 C18 CONECT N9 3 C8 C16 C17 CONECT N10 2 C1 C14 CONECT N11 3 C3 C12 H2 CONECT C12 3 N7 N11 C19 CONECT C13 3 N2 C14 H3 CONECT C14 3 N10 C13 H4 CONECT C15 3 C6 C23 C24 CONECT C16 4 N9 C22 C25 H5 CONECT C17 4 N9 C21 H6 H7 CONECT C18 3 C8 C20 H8 CONECT C19 3 C12 C20 H9 CONECT C20 3 C18 C19 H10 CONECT C21 4 C17 C22 H11 H12 CONECT C22 4 C16 C21 H13 H14 CONECT C23 3 C15 C26 H15 CONECT C24 3 C15 C27 H16 CONECT C25 4 C16 H17 H18 H19 CONECT C26 3 C23 C28 H20 CONECT C27 3 C24 C28 H21 CONECT C28 3 C26 C27 H22 CONECT H1 1 C5 CONECT H2 1 N11 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 END HET 0VG 50 HETNAM 0VG N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phen HETNAM 2 0VG ylimidazo[1,2-b]pyridazin-8-amine FORMUL 0VG C22 H22 N6 RESIDUE 0VH 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 C8 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 N7 CONECT N7 3 C6 C9 H4 CONECT C8 4 C4 C26 H5 H6 CONECT C9 3 N7 C10 C14 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 N12 N18 CONECT N12 2 C11 N13 CONECT N13 2 N12 C14 CONECT C14 3 C9 N13 C15 CONECT C15 3 C14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 H8 H9 CONECT N18 3 C11 C19 H10 CONECT C19 4 N18 C20 C24 H11 CONECT C20 4 C19 C21 N25 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C24 4 C19 C23 H19 H20 CONECT N25 3 C20 H21 H22 CONECT C26 4 C8 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 N7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N17 CONECT H9 1 N17 CONECT H10 1 N18 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 N25 CONECT H22 1 N25 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 END HET 0VH 51 HETNAM 0VH 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin HETNAM 2 0VH -2-yl)amino]pyridazine-3-carboxamide FORMUL 0VH C18 H25 N7 O1 RESIDUE 0VI 63 CONECT C14 3 C10 N13 N18 CONECT C11 3 N12 C10 C20 CONECT N12 2 C11 N13 CONECT C01 3 C02 C06 H11 CONECT C02 3 C01 C03 BR1 CONECT C03 3 C02 C04 H12 CONECT C04 3 C03 C05 O08 CONECT C05 3 C04 C06 C10 CONECT C06 3 C01 C05 O07 CONECT C10 3 C14 C11 C05 CONECT C15 3 N13 N16 N21 CONECT C17 3 C19 N16 N18 CONECT C19 4 C17 H92 H93 H91 CONECT C20 4 C11 H02 H03 H01 CONECT C22 4 C27 N21 H21 H22 CONECT C23 4 C24 N21 H31 H32 CONECT C24 4 C23 C25 H42 H41 CONECT C25 4 C24 C26 H51 H52 CONECT C26 4 C25 F30 F31 F32 CONECT C27 4 C22 C28 H74 H75 CONECT C28 4 C27 C29 H82 H81 CONECT C29 4 C28 F33 F34 F35 CONECT C36 4 O07 H63 H62 H61 CONECT C37 4 O08 H71 H72 H73 CONECT F30 1 C26 CONECT F31 1 C26 CONECT F32 1 C26 CONECT F33 1 C29 CONECT F34 1 C29 CONECT F35 1 C29 CONECT N13 3 C14 N12 C15 CONECT N16 2 C15 C17 CONECT N18 2 C14 C17 CONECT N21 3 C15 C22 C23 CONECT O07 2 C06 C36 CONECT O08 2 C04 C37 CONECT BR1 1 C02 CONECT H11 1 C01 CONECT H12 1 C03 CONECT H92 1 C19 CONECT H93 1 C19 CONECT H91 1 C19 CONECT H02 1 C20 CONECT H03 1 C20 CONECT H01 1 C20 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H31 1 C23 CONECT H32 1 C23 CONECT H42 1 C24 CONECT H41 1 C24 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H74 1 C27 CONECT H75 1 C27 CONECT H82 1 C28 CONECT H81 1 C28 CONECT H63 1 C36 CONECT H62 1 C36 CONECT H61 1 C36 CONECT H71 1 C37 CONECT H72 1 C37 CONECT H73 1 C37 END HET 0VI 63 HETNAM 0VI 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~ HETNAM 2 0VI {N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetra HETNAM 3 0VI zabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine FORMUL 0VI C23 H26 Br F6 N5 O2 RESIDUE 0VJ 36 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 C10 CONECT C06 3 C01 C05 H4 CONECT C07 3 C04 C08 O03 CONECT C08 3 C07 C09 O CONECT C09 3 C08 C10 C11 CONECT C10 3 C05 C09 O02 CONECT C11 4 C09 C12 H5 H6 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 O01 CONECT C16 3 C15 C17 H9 CONECT C17 3 C12 C16 H10 CONECT O01 2 C15 C CONECT O02 1 C10 CONECT O03 1 C07 CONECT O 2 C08 H11 CONECT C 4 O01 H12 H13 H14 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 O CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C END HET 0VJ 36 HETNAM 0VJ 2-hydroxy-3-(4-methoxybenzyl)naphthalene-1,4-dione FORMUL 0VJ C18 H14 O4 RESIDUE 0VK 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C48 4 C3 O49 H4 H5 CONECT O49 2 C48 H6 CONECT C52 4 C2 O53 H7 H8 CONECT O53 2 C52 H9 CONECT C10 4 C5 O1 H10 H11 CONECT O1 2 C10 C14 CONECT C14 3 O1 C17 C21 CONECT C17 3 C14 C18 H12 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H13 CONECT C21 3 C14 C20 H14 CONECT C8 4 C19 H15 H16 H17 CONECT C7 3 C18 C9 C11 CONECT C9 3 C7 C13 H18 CONECT C11 3 C7 C12 C15 CONECT C12 3 C11 C16 H19 CONECT C13 3 C9 C16 H20 CONECT C16 3 C12 C13 C24 CONECT C15 4 C11 C22 H21 H22 CONECT C22 4 C15 C23 H23 H24 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H25 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C23 4 C22 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C48 CONECT H5 1 C48 CONECT H6 1 O49 CONECT H7 1 C52 CONECT H8 1 C52 CONECT H9 1 O53 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C17 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C22 CONECT H24 1 C22 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C23 CONECT H37 1 C23 CONECT H38 1 C23 END HET 0VK 72 HETNAM 0VK 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-p HETNAM 2 0VK ropylbiphenyl-4-yl)pentan-3-ol FORMUL 0VK C30 H38 O4 RESIDUE 0VL 58 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C12 N1 CONECT C3 4 C2 H4 H5 H6 CONECT C4 3 N1 O1 O2 CONECT N5 2 C19 C20 CONECT C6 3 C7 C11 C5 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C14 3 C13 N4 O3 CONECT C15 4 C16 N4 H11 H12 CONECT C18 3 C19 C17 H13 CONECT C19 3 N5 C18 H14 CONECT C20 3 N5 C21 H15 CONECT C21 3 C20 C17 H16 CONECT C22 3 C23 C13 O4 CONECT C23 3 C22 N2 O5 CONECT C11 3 C6 C10 H18 CONECT C12 3 C2 N2 N3 CONECT C13 3 C14 C22 N3 CONECT C16 4 C15 C17 H19 H20 CONECT C17 3 C18 C21 C16 CONECT C5 4 C6 O1 H21 H22 CONECT N1 3 C2 C4 H23 CONECT N2 3 C23 C12 H17 CONECT N3 2 C12 C13 CONECT N4 3 C14 C15 H24 CONECT O1 2 C4 C5 CONECT O2 1 C4 CONECT O3 1 C14 CONECT O4 2 C22 H25 CONECT O5 1 C23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H18 1 C11 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C5 CONECT H22 1 C5 CONECT H23 1 N1 CONECT H24 1 N4 CONECT H25 1 O4 CONECT H17 1 N2 END HET 0VL 58 HETNAM 0VL benzyl {2-[(5S)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)eth HETNAM 2 0VL yl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}car HETNAM 3 0VL bamate FORMUL 0VL C23 H25 N5 O5 RESIDUE 0VM 41 CONECT C8 3 C9 C14 C7 CONECT C9 3 C8 C10 H1 CONECT C10 3 C9 C11 N3 CONECT C11 3 C10 C13 N4 CONECT C13 3 C11 C14 H2 CONECT C14 3 C8 C13 H3 CONECT N3 3 C10 C12 H4 CONECT C12 3 N3 N4 N1 CONECT N4 2 C11 C12 CONECT C15 3 C16 C20 O1 CONECT C16 3 C15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C17 C19 N1 CONECT C19 3 C18 C20 H8 CONECT C20 3 C15 C19 H9 CONECT N1 3 C12 C18 H10 CONECT C7 2 C8 N2 CONECT N2 1 C7 CONECT C1 3 C2 C6 H11 CONECT C2 3 C1 C3 H12 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 N5 O1 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 H13 CONECT O1 2 C15 C4 CONECT C5 4 C3 F1 F3 F2 CONECT F1 1 C5 CONECT F3 1 C5 CONECT F2 1 C5 CONECT H1 1 C9 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 N3 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 N1 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C6 END HET 0VM 41 HETNAM 0VM 2-[(4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)amin HETNAM 2 0VM o]-1H-benzimidazole-6-carbonitrile FORMUL 0VM C20 H12 F3 N5 O1 RESIDUE 0VN 40 CONECT C4 3 C5 C10 C7 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C8 N3 CONECT C8 3 C6 C9 N4 CONECT C9 3 C8 C10 H2 CONECT C10 3 C4 C9 H3 CONECT N3 3 C6 C11 H4 CONECT C11 3 N3 N4 N1 CONECT N4 2 C8 C11 CONECT N1 3 C11 C15 H6 CONECT C7 2 C4 N2 CONECT N2 1 C7 CONECT C12 3 C13 C17 C18 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 N1 C14 C16 CONECT C16 3 C15 C17 H9 CONECT C17 3 C12 C16 H10 CONECT C18 4 C12 C1 C2 C3 CONECT C1 4 C18 H11 H12 H13 CONECT C2 4 C18 H14 H15 H16 CONECT C3 4 C18 H17 H18 H19 CONECT H1 1 C5 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 N3 CONECT H6 1 N1 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C3 END HET 0VN 40 HETNAM 0VN 2-[(4-tert-butylphenyl)amino]-1H-benzimidazole-6-carbon HETNAM 2 0VN itrile FORMUL 0VN C18 H18 N4 RESIDUE 0VO 64 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C10 C4 CONECT C6 3 C1 C5 H2 CONECT C7 3 C9 C11 C18 CONECT C9 4 C7 C8 H4 H5 CONECT C10 4 C5 O1 H6 H7 CONECT C11 3 C7 C12 H8 CONECT C12 3 C11 C16 H10 CONECT C16 3 C12 C24 H12 CONECT C18 3 C7 C19 C17 CONECT C19 3 C18 C20 H14 CONECT C24 4 C16 C25 C26 O2 CONECT C25 4 C24 C29 H15 H16 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C5 C3 H17 CONECT C48 4 C3 O49 H18 H19 CONECT O49 2 C48 H20 CONECT C52 4 C2 O53 H21 H22 CONECT O53 2 C52 H23 CONECT O1 2 C10 C14 CONECT C14 3 O1 C17 C21 CONECT C17 3 C18 C14 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C14 C20 H26 CONECT C26 4 C24 C28 H27 H28 CONECT O2 2 C24 H29 CONECT C28 4 C26 H30 H31 H32 CONECT C29 4 C25 H33 H34 H35 CONECT C8 4 C9 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H10 1 C12 CONECT H12 1 C16 CONECT H14 1 C19 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C4 CONECT H18 1 C48 CONECT H19 1 C48 CONECT H20 1 O49 CONECT H21 1 C52 CONECT H22 1 C52 CONECT H23 1 O53 CONECT H24 1 C17 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 O2 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C8 CONECT H37 1 C8 CONECT H38 1 C8 END HET 0VO 64 HETNAM 0VO (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl) HETNAM 2 0VO -3-ethylnona-4,6-dien-3-ol FORMUL 0VO C26 H34 O4 RESIDUE 0VP 75 CONECT O1 2 C10 C14 CONECT O2 2 C24 H1 CONECT C9 3 C13 C7 H2 CONECT C10 4 O1 C5 H3 H4 CONECT C11 3 C12 C15 C7 CONECT C12 3 C11 C16 H5 CONECT C13 3 C9 C16 H6 CONECT C14 3 O1 C17 C21 CONECT C15 4 C11 C22 H7 H8 CONECT C16 3 C12 C13 C24 CONECT C17 3 C14 C18 H9 CONECT C18 3 C17 C19 C7 CONECT C19 3 C18 C20 C8 CONECT C20 3 C19 C21 H10 CONECT C21 3 C14 C20 H11 CONECT C22 4 C15 C23 H12 H13 CONECT C23 4 C22 H14 H15 H16 CONECT C24 4 O2 C16 C25 C26 CONECT C25 4 C24 C29 H17 H18 CONECT C26 4 C24 C28 H19 H20 CONECT C27 4 C8 H21 H22 H23 CONECT C28 4 C26 H24 H25 H26 CONECT C29 4 C25 H27 H28 H29 CONECT C1 3 C2 C6 H30 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H31 CONECT C5 3 C10 C4 C6 CONECT C6 3 C1 C5 H32 CONECT C48 4 C3 O49 H33 H34 CONECT O49 2 C48 H35 CONECT C52 4 C2 O53 H36 H37 CONECT O53 2 C52 H38 CONECT C8 4 C19 C27 H39 H40 CONECT C7 3 C9 C11 C18 CONECT H1 1 O2 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C1 CONECT H31 1 C4 CONECT H32 1 C6 CONECT H33 1 C48 CONECT H34 1 C48 CONECT H35 1 O49 CONECT H36 1 C52 CONECT H37 1 C52 CONECT H38 1 O53 CONECT H39 1 C8 CONECT H40 1 C8 END HET 0VP 75 HETNAM 0VP 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-pr HETNAM 2 0VP opylbiphenyl-4-yl)pentan-3-ol FORMUL 0VP C31 H40 O4 RESIDUE 0VQ 60 CONECT C10 4 C5 C11 H1 H2 CONECT C1 3 C2 C6 H3 CONECT C2 3 C1 C3 C52 CONECT C3 3 C2 C4 C48 CONECT C4 3 C3 C5 H4 CONECT C6 3 C1 C5 H5 CONECT C5 3 C10 C4 C6 CONECT C26 3 C27 C34 C18 CONECT C27 4 C26 C28 H6 H7 CONECT C28 4 C27 H8 H9 H10 CONECT C34 3 C26 C35 H11 CONECT C35 3 C34 C37 H12 CONECT C37 3 C35 C38 H13 CONECT C38 4 C37 O39 C40 C44 CONECT O39 2 C38 H14 CONECT C40 4 C38 F41 F42 F43 CONECT F41 1 C40 CONECT F42 1 C40 CONECT F43 1 C40 CONECT C44 4 C38 F45 F46 F47 CONECT F45 1 C44 CONECT F46 1 C44 CONECT F47 1 C44 CONECT C14 3 C17 C21 C11 CONECT C17 3 C14 C18 H15 CONECT C18 3 C26 C17 C19 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 H17 CONECT C21 3 C14 C20 H18 CONECT C11 4 C10 C14 H19 H20 CONECT C48 4 C3 O49 H21 H22 CONECT O49 2 C48 H23 CONECT C52 4 C2 O53 H24 H25 CONECT O53 2 C52 H26 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C34 CONECT H12 1 C35 CONECT H13 1 C37 CONECT H14 1 O39 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C48 CONECT H22 1 C48 CONECT H23 1 O49 CONECT H24 1 C52 CONECT H25 1 C52 CONECT H26 1 O53 END HET 0VQ 60 HETNAM 0VQ (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phe HETNAM 2 0VQ nyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2 HETNAM 3 0VQ -ol FORMUL 0VQ C25 H26 F6 O3 RESIDUE 0VR 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P H1 CONECT O3P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' H6 CONECT C3' 4 C4' O3' C2' H7 CONECT O3' 2 C3' H8 CONECT C2' 4 C3' O2' C1' H9 CONECT O2' 2 C2' H10 CONECT C1' 4 C2' NH H11 H12 CONECT NH 3 C1' C2 H13 CONECT C1 3 C2 C6 C7 CONECT C2 3 NH C1 C3 CONECT C3 3 C2 C4 H14 CONECT C4 3 C3 C5 H15 CONECT C5 3 C4 C6 H16 CONECT C6 3 C1 C5 H17 CONECT C7 3 C1 O71 O72 CONECT O71 2 C7 H18 CONECT O72 1 C7 CONECT H1 1 O2P CONECT H2 1 O3P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 O4' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C1' CONECT H12 1 C1' CONECT H13 1 NH CONECT H14 1 C3 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H18 1 O71 END HET 0VR 41 HETSYN 0VR 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribi HETSYN 2 0VR tol HETNAM 0VR 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphat HETNAM 2 0VR e FORMUL 0VR C12 H18 N1 O9 P1 RESIDUE 0VS 56 CONECT C13 4 C12 C14 H1 H2 CONECT C15 3 C14 O16 O17 CONECT C20 3 C09 N21 O26 CONECT C22 4 N21 C23 H3 H4 CONECT C28 4 C27 H5 H6 H7 CONECT O01 1 C02 CONECT C02 3 O01 C03 C27 CONECT C03 3 C02 C04 C33 CONECT C04 3 C03 C05 C30 CONECT C05 3 C04 C06 O29 CONECT C06 3 C05 S07 C27 CONECT S07 2 C06 C08 CONECT C08 4 S07 C09 H8 H9 CONECT C09 4 C20 C08 N10 H10 CONECT N10 3 C09 C11 H11 CONECT C11 3 N10 C12 O19 CONECT C12 4 C13 C11 H12 H13 CONECT C14 4 C13 C15 N18 H14 CONECT O16 2 C15 H15 CONECT O17 1 C15 CONECT N18 3 C14 H16 H17 CONECT O19 1 C11 CONECT N21 3 C20 C22 H19 CONECT C23 3 C22 O24 O25 CONECT O24 2 C23 H20 CONECT O25 1 C23 CONECT O26 1 C20 CONECT C27 3 C28 C02 C06 CONECT O29 1 C05 CONECT C30 3 C04 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 C31 C33 H23 CONECT C33 3 C03 C32 H24 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C08 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 N10 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 O16 CONECT H16 1 N18 CONECT H17 1 N18 CONECT H19 1 N21 CONECT H20 1 O24 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C32 CONECT H24 1 C33 END HET 0VS 56 HETNAM 0VS L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronapht HETNAM 2 0VS halen-2-yl)-L-cysteinylglycine FORMUL 0VS C21 H23 N3 O8 S1 RESIDUE 0VT 23 CONECT C4 4 C5 C3 H42 H41 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 C8 O9 CONECT C7 4 C2 H73 H72 H71 CONECT C8 4 C6 H83 H82 H81 CONECT C1 4 C2 H11 H13 H12 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H31 CONECT O9 1 C6 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H73 1 C7 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H83 1 C8 CONECT H82 1 C8 CONECT H81 1 C8 CONECT H11 1 C1 CONECT H13 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 END HET 0VT 23 HETSYN 0VT 6-methyl-5-hepten-2-one HETNAM 0VT 6-methylhept-5-en-2-one FORMUL 0VT C8 H14 O1 RESIDUE 0VU 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C13 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 N1 O1 CONECT N1 3 C7 C8 C12 CONECT N2 2 C15 C16 CONECT N3 2 C13 C16 CONECT N4 3 C16 C17 H5 CONECT C8 4 N1 C9 H6 H7 CONECT O1 1 C7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 N1 C11 H14 H15 CONECT C13 3 C3 N3 C14 CONECT C14 3 C13 C15 H16 CONECT C15 3 N2 C14 H17 CONECT C16 3 N2 N3 N4 CONECT C17 3 N4 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 S1 CONECT C21 3 C20 C22 H20 CONECT C22 3 C17 C21 H21 CONECT S1 4 C20 O2 O3 N5 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N5 3 S1 H22 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 N4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 N5 CONECT H23 1 N5 END HET 0VU 54 HETNAM 0VU 4-({4-[3-(piperidin-1-ylcarbonyl)phenyl]pyrimidin-2-yl} HETNAM 2 0VU amino)benzenesulfonamide FORMUL 0VU C22 H23 N5 O3 S1 RESIDUE 0VV 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C8 4 C5 N9 H4 H5 CONECT C10 3 N7 N9 N11 CONECT C4 3 C3 C5 N7 CONECT C5 3 C8 C4 C6 CONECT C6 3 C1 C5 H6 CONECT N7 3 C10 C4 H7 CONECT N9 3 C8 C10 H11 CONECT N11 2 C10 S12 CONECT S12 4 N11 N13 O14 O15 CONECT N13 3 S12 H9 H10 CONECT O14 1 S12 CONECT O15 1 S12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H9 1 N13 CONECT H10 1 N13 CONECT H11 1 N9 END HET 0VV 25 HETNAM 0VV N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric di HETNAM 2 0VV amide FORMUL 0VV C8 H10 N4 O2 S1 RESIDUE 0VW 21 CONECT C1 3 N2 N3 N7 CONECT N2 2 C1 S8 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 H2 H3 CONECT C5 4 C4 C6 H4 H5 CONECT C6 4 C5 N7 H6 H7 CONECT N7 3 C1 C6 H8 CONECT S8 4 N2 N9 O10 O11 CONECT N9 3 S8 H9 H10 CONECT O10 1 S8 CONECT O11 1 S8 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 N7 CONECT H9 1 N9 CONECT H10 1 N9 CONECT H1 1 N3 END HET 0VW 21 HETNAM 0VW N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide FORMUL 0VW C4 H10 N4 O2 S1 RESIDUE 0VX 17 CONECT C2 3 O4 N1 N3 CONECT O4 2 C2 C6 CONECT N1 3 C2 C5 H1 CONECT N3 2 C2 S7 CONECT C5 4 N1 C6 H2 H3 CONECT C6 4 O4 C5 H4 H5 CONECT S7 4 N3 N8 O9 O10 CONECT N8 3 S7 H6 H7 CONECT O9 1 S7 CONECT O10 1 S7 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 N8 CONECT H7 1 N8 END HET 0VX 17 HETNAM 0VX N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide FORMUL 0VX C3 H7 N3 O3 S1 RESIDUE 0VY 24 CONECT C2 3 N1 N3 N4 CONECT C7 4 C8 C6 H1 H9 CONECT C8 4 C7 N1 H2 H10 CONECT N1 3 C2 C8 C5 CONECT N3 2 C2 S9 CONECT N4 3 C2 H4 H3 CONECT C5 4 N1 C6 H5 H11 CONECT C6 4 C7 C5 H6 H12 CONECT S9 4 N3 N10 O11 O12 CONECT N10 3 S9 H7 H8 CONECT O11 1 S9 CONECT O12 1 S9 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N10 CONECT H8 1 N10 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H3 1 N4 CONECT H11 1 C5 CONECT H12 1 C6 END HET 0VY 24 HETNAM 0VY N'-sulfamoylpyrrolidine-1-carboximidamide FORMUL 0VY C5 H12 N4 O2 S1 RESIDUE 0VZ 26 CONECT C2 3 S1 N3 N4 CONECT C11 3 C5 O12 O13 CONECT C14 4 C15 O13 H1 H2 CONECT C15 4 C14 H3 H4 H5 CONECT S1 2 C2 C6 CONECT N3 2 C2 S7 CONECT N4 3 C2 C5 H6 CONECT C5 4 C11 N4 C6 H7 CONECT C6 4 S1 C5 H8 H9 CONECT S7 4 N3 N8 O9 O10 CONECT N8 3 S7 H10 H11 CONECT O9 1 S7 CONECT O10 1 S7 CONECT O12 1 C11 CONECT O13 2 C11 C14 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 N4 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 N8 CONECT H11 1 N8 END HET 0VZ 26 HETNAM 0VZ ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-car HETNAM 2 0VZ boxylate FORMUL 0VZ C6 H11 N3 O4 S2 RESIDUE 0W0 69 CONECT C 3 CA O H1 CONECT CA 4 C N C23 H2 CONECT N 3 CA C24 H3 CONECT O 1 C CONECT C2 3 C1 C3 H4 CONECT C21 3 C35 S20 H5 CONECT C1 3 C2 C6 N5 CONECT C35 3 C21 C26 N18 CONECT C3 3 C2 C14 O4 CONECT C19 3 N18 N36 S20 CONECT C11 3 C6 C10 H6 CONECT C8 3 C9 N7 H7 CONECT C6 3 C1 C11 N7 CONECT C9 3 C8 C10 O13 CONECT C10 3 C11 C9 O12 CONECT C26 3 C35 C24 N27 CONECT C14 3 C3 N15 O16 CONECT C24 3 N C26 O25 CONECT C30 3 C29 O34 O33 CONECT C31 4 C29 H8 H9 H10 CONECT C32 4 C29 H11 H12 H13 CONECT C37 4 C23 N15 H14 H15 CONECT C23 4 CA C37 N22 H16 CONECT C29 4 C30 C31 C32 O28 CONECT N5 2 C1 O4 CONECT N18 2 C35 C19 CONECT N27 2 C26 O28 CONECT N7 3 C8 C6 O17 CONECT N36 3 C19 H17 H18 CONECT N15 3 C14 C37 H19 CONECT N22 3 C23 S38 H20 CONECT O34 2 C30 H21 CONECT O41 2 S38 H24 CONECT O12 1 C10 CONECT O16 1 C14 CONECT O25 1 C24 CONECT O33 1 C30 CONECT O39 1 S38 CONECT O40 1 S38 CONECT O4 2 C3 N5 CONECT O13 2 C9 H22 CONECT O17 2 N7 H23 CONECT O28 2 C29 N27 CONECT S20 2 C21 C19 CONECT S38 4 N22 O41 O39 O40 CONECT H1 1 C CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 C2 CONECT H5 1 C21 CONECT H6 1 C11 CONECT H7 1 C8 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 C31 CONECT H11 1 C32 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C23 CONECT H17 1 N36 CONECT H18 1 N36 CONECT H19 1 N15 CONECT H20 1 N22 CONECT H21 1 O34 CONECT H22 1 O13 CONECT H23 1 O17 CONECT H24 1 O41 END HET 0W0 69 HETNAM 0W0 (4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihyd HETNAM 2 0W0 roxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5- HETNAM 3 0W0 formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2 HETNAM 4 0W0 ,6,9-triazadodec-8-en-12-oic acid FORMUL 0W0 C22 H24 N8 O13 S2 RESIDUE 0W1 21 CONECT OAC 1 CAH CONECT CAH 3 OAC OAD CAJ CONECT OAD 2 CAH H1 CONECT CAJ 3 CAH CAE SAG CONECT CAE 3 CAJ CAK H2 CONECT SAG 2 CAJ CAL CONECT CAL 3 SAG CAK NAM CONECT CAK 3 CAE CAL CAI CONECT CAI 3 CAK CAA NAF CONECT CAA 4 CAI H3 H4 H5 CONECT NAF 2 CAI NAM CONECT NAM 3 CAL NAF CAB CONECT CAB 4 NAM H6 H7 H8 CONECT H1 1 OAD CONECT H2 1 CAE CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB END HET 0W1 21 HETNAM 0W1 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid FORMUL 0W1 C8 H8 N2 O2 S1 RESIDUE 0W2 71 CONECT C5 4 N3 C4 C66 H1 CONECT C6 3 N3 N4 O1 CONECT N1 3 C11 N2 C1 CONECT C2 4 C1 C3 H2 H3 CONECT N3 3 C5 C6 H4 CONECT C4 3 C5 O2 N2 CONECT C11 3 N1 C12 C16 CONECT C12 3 C11 C13 F1 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C31 4 N4 C36 C32 H9 CONECT N4 3 C6 C31 H10 CONECT O1 1 C6 CONECT C66 4 C5 H11 H12 H13 CONECT O2 1 C4 CONECT N2 3 N1 C4 C3 CONECT F1 1 C12 CONECT C1 4 N1 C2 C21 H14 CONECT C21 3 C1 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C24 3 C25 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C21 C23 CL1 CONECT CL1 1 C22 CONECT C3 4 C2 N2 H19 H20 CONECT C36 4 C31 C37 C35 H21 CONECT C37 4 C36 C38 H22 H23 CONECT C38 4 C37 C40 C39 H24 CONECT C40 4 C38 C32 H25 H26 CONECT C32 4 C31 C40 C33 H27 CONECT C33 4 C32 C34 H28 H29 CONECT C34 4 C33 C39 C35 H30 CONECT C39 4 C38 C34 H31 H32 CONECT C35 4 C36 C34 H33 H34 CONECT H1 1 C5 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 N3 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C31 CONECT H10 1 N4 CONECT H11 1 C66 CONECT H12 1 C66 CONECT H13 1 C66 CONECT H14 1 C1 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C36 CONECT H22 1 C37 CONECT H23 1 C37 CONECT H24 1 C38 CONECT H25 1 C40 CONECT H26 1 C40 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C35 CONECT H34 1 C35 END HET 0W2 71 HETNAM 0W2 1-{(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)py HETNAM 2 0W2 razolidin-1-yl]-1-oxopropan-2-yl}-3-[(1R,3S,5R,7R)-tric HETNAM 3 0W2 yclo[3.3.1.1~3,7~]dec-2-yl]urea FORMUL 0W2 C29 H34 Cl1 F1 N4 O2 RESIDUE 0W3 122 CONECT O0 2 C2 C4 CONECT O1 2 C3 C5 CONECT C2 4 O0 C3 C6 H2 CONECT O2 2 C11 HO2 CONECT C3 4 O1 C2 C7 C10 CONECT O3 2 C14 HO3 CONECT C4 4 O0 C8 C11 C13 CONECT O4 2 C17 HO4 CONECT C5 4 O1 C9 C12 H5 CONECT O5 1 C26 CONECT C6 4 C2 C8 H6 H6A CONECT O6 1 C27 CONECT C7 4 C3 C9 H7 H7A CONECT O7 1 C42 CONECT C8 4 C4 C6 H8 H8A CONECT O8 2 C42 HO8 CONECT C9 4 C5 C7 H9 H9A CONECT C10 4 C3 H10 H10A H10B CONECT C11 4 O2 C4 C15 H11 CONECT C12 4 C5 C14 H12 H12A CONECT C13 4 C4 H13 H13A H13B CONECT C14 4 O3 C12 C16 H14 CONECT C15 4 C11 H15 H15A H15B CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 O4 C16 C19 H17 CONECT C18 4 C16 H18 H18A H18B CONECT C19 4 C17 C20 C21 H19 CONECT C20 3 C19 C22 H20 CONECT C21 4 C19 H21 H21A H21B CONECT C22 3 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C28 C33 H24 CONECT C25 4 C26 C28 C34 H25 CONECT C26 3 O5 C25 C30 CONECT C27 3 O6 C29 C30 CONECT C28 4 C24 C25 H28 H28A CONECT C29 4 C27 C31 C36 H29 CONECT C30 4 C26 C27 H30 H30A CONECT C31 4 C29 C32 H31 H31A CONECT C32 4 C31 C35 C38 H32 CONECT C33 4 C24 H33 H33A H33B CONECT C34 4 C25 H34 H34A H34B CONECT C35 4 C32 C37 H35 H35A CONECT C36 4 C29 H36 H36A H36B CONECT C37 4 C35 C39 C40 H37 CONECT C38 4 C32 H38 H38A H38B CONECT C39 4 C37 C41 H39 H39A CONECT C40 4 C37 H40 H40A H40B CONECT C41 4 C39 C42 H41 H41A CONECT C42 3 O7 O8 C41 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H38B 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H40B 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 END HET 0W3 122 HETSYN 0W3 Ionomycin HETNAM 0W3 (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy- HETNAM 2 0W3 22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimet HETNAM 3 0W3 hyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-hepta HETNAM 4 0W3 methyl-9,11-dioxodocos-16-enoic acid FORMUL 0W3 C41 H72 O9 RESIDUE 0W4 42 CONECT C19 4 C20 N9 H1 H2 CONECT C20 3 C19 C21 C25 CONECT N1 2 C2 C6 CONECT C2 3 N1 C7 C3 CONECT C7 3 C2 N9 O8 CONECT C6 3 N1 C5 H3 CONECT C5 3 C6 N4 H4 CONECT C3 3 C2 N10 N4 CONECT C11 4 C12 N10 H5 H6 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H7 CONECT C16 3 C17 C15 H8 CONECT C15 3 C16 C14 H9 CONECT C14 3 C15 C13 H10 CONECT C13 3 C12 C14 CL1 CONECT C21 3 C20 C22 CL2 CONECT C22 3 C21 C23 H11 CONECT C23 3 C22 C24 H12 CONECT C24 3 C23 C25 H13 CONECT C25 3 C20 C24 H14 CONECT N10 3 C3 C11 H15 CONECT N4 2 C5 C3 CONECT N9 3 C19 C7 H16 CONECT O8 1 C7 CONECT CL1 1 C13 CONECT CL2 1 C21 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H8 1 C16 CONECT H9 1 C15 CONECT H10 1 C14 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 N10 CONECT H16 1 N9 END HET 0W4 42 HETNAM 0W4 ~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methyl HETNAM 2 0W4 amino]pyrazine-2-carboxamide FORMUL 0W4 C19 H16 Cl2 N4 O1 RESIDUE 0W5 37 CONECT O1 1 C2 CONECT C2 3 O1 C27 OXT CONECT C27 3 C2 C28 H28 CONECT C28 3 C27 C29 H29 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C31 H31 CONECT C31 4 C30 C32 H32 H33 CONECT C32 4 C31 C33 H34 H35 CONECT C33 4 C32 C34 H36 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 C38 H42 CONECT C37 4 C36 H43 H44 H45 CONECT C38 4 C36 H46 H47 H48 CONECT H28 1 C27 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C33 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C37 CONECT H44 1 C37 CONECT H45 1 C37 CONECT H46 1 C38 CONECT H47 1 C38 CONECT H48 1 C38 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT END HET 0W5 37 HETNAM 0W5 (2E,4E)-11-methyldodeca-2,4-dienoic acid FORMUL 0W5 C13 H22 O2 RESIDUE 0W6 19 CONECT N 3 CA H H2 CONECT CA 4 N C16 C17 HA CONECT C16 4 CA H12 H13 H14 CONECT C17 4 CA C18 H15 H16 CONECT C18 4 C17 C H17 H18 CONECT C 3 C18 O OXT CONECT O 1 C CONECT H 1 N CONECT HA 1 CA CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C18 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 0W6 19 HETSYN 0W6 (2E,4S)-4-aminopent-2-enoic acid, Bound form HETNAM 0W6 (4S)-4-aminopentanoic acid FORMUL 0W6 C5 H11 N O2 RESIDUE 0W7 41 CONECT O17 1 C14 CONECT C14 3 O17 N15 C13 CONECT N15 3 C14 C16 H1 CONECT C16 3 N15 C19 C23 CONECT C19 3 C16 C20 H2 CONECT C20 3 C19 C21 H3 CONECT C23 3 C16 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C20 C22 H6 CONECT C13 4 C14 C2 H7 H8 CONECT C2 3 C13 N3 N1 CONECT N3 3 C2 C4 H9 CONECT C4 3 N3 O18 C5 CONECT O18 1 C4 CONECT C5 3 C4 C6 H10 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N7 CONECT N7 3 C6 C8 C12 CONECT C8 4 N7 C9 H11 H12 CONECT C12 4 N7 C11 H13 H14 CONECT C11 4 C12 O10 H15 H16 CONECT O10 2 C11 C9 CONECT C9 4 C8 O10 H17 H18 CONECT H1 1 N15 CONECT H2 1 C19 CONECT H3 1 C20 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N3 CONECT H10 1 C5 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C9 END HET 0W7 41 HETNAM 0W7 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]- HETNAM 2 0W7 N-phenylacetamide FORMUL 0W7 C16 H18 N4 O3 RESIDUE 0W8 22 CONECT O 1 C8 CONECT C8 3 O N N1 CONECT N 3 C8 C1 C2 CONECT C1 4 N C H3 H4 CONECT C 4 C1 H2 H H1 CONECT N1 3 C8 C7 H9 CONECT C7 3 N1 C2 C6 CONECT C2 3 N C7 C3 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C2 C4 H8 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C CONECT H 1 C CONECT H1 1 C CONECT H9 1 N1 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C3 END HET 0W8 22 HETNAM 0W8 1-ethyl-1,3-dihydro-2H-benzimidazol-2-one FORMUL 0W8 C9 H10 N2 O1 RESIDUE 0WA 30 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C7 F6 CONECT C7 3 C5 C8 H2 CONECT C8 3 C7 C2 N9 CONECT C10 3 N9 N11 S14 CONECT C13 3 C12 S14 H3 CONECT C15 3 C20 C12 C16 CONECT C17 3 C16 N18 H4 CONECT C20 3 C15 C19 H5 CONECT O1 2 C2 H6 CONECT C2 3 C8 O1 C3 CONECT C3 3 C4 C2 H7 CONECT F6 1 C5 CONECT N9 3 C8 C10 H8 CONECT N11 2 C10 C12 CONECT C12 3 C13 C15 N11 CONECT S14 2 C10 C13 CONECT C16 3 C15 C17 H9 CONECT N18 2 C17 C19 CONECT C19 3 C20 N18 H10 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 O1 CONECT H7 1 C3 CONECT H8 1 N9 CONECT H9 1 C16 CONECT H10 1 C19 END HET 0WA 30 HETNAM 0WA 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}ph HETNAM 2 0WA enol FORMUL 0WA C14 H10 F1 N3 O1 S1 RESIDUE 0WB 32 CONECT C7 3 C5 C8 H1 CONECT C2 3 O1 C3 C8 CONECT C10 3 N9 N11 S14 CONECT C4 3 C3 C5 H2 CONECT O1 2 C2 H3 CONECT C3 3 C2 C4 H4 CONECT C5 3 C7 C4 F6 CONECT F6 1 C5 CONECT C8 3 C7 C2 N9 CONECT N9 3 C10 C8 H5 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 C15 CONECT C13 3 C12 S14 H6 CONECT S14 2 C10 C13 CONECT C15 3 C12 C16 C20 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H8 CONECT C19 3 C18 C20 H9 CONECT C20 3 C15 C19 H10 CONECT C21 2 C17 N22 CONECT N22 1 C21 CONECT H1 1 C7 CONECT H2 1 C4 CONECT H3 1 O1 CONECT H4 1 C3 CONECT H5 1 N9 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 END HET 0WB 32 HETNAM 0WB 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl HETNAM 2 0WB }benzonitrile FORMUL 0WB C16 H10 F1 N3 O1 S1 RESIDUE 0WC 43 CONECT C4 2 C5 C2 CONECT C5 2 C4 C6 CONECT C6 3 C5 C7 C14 CONECT C7 3 C6 C8 H1 CONECT C8 3 C7 C9 H2 CONECT C10 4 C9 C11 H3 H4 CONECT N12 3 C13 C15 C11 CONECT C13 3 N12 C9 C14 CONECT C15 3 N12 C21 N16 CONECT C17 3 N16 N18 N19 CONECT C20 3 C21 N19 H5 CONECT C21 3 C15 C20 CL CONECT C26 3 C25 S27 H6 CONECT C1 4 C2 H7 H8 H9 CONECT C2 4 C4 C1 O3 C23 CONECT O3 2 C2 H10 CONECT C9 3 C8 C10 C13 CONECT C11 4 C10 N12 H11 H12 CONECT C14 3 C6 C13 H13 CONECT N16 2 C15 C17 CONECT N18 3 C17 H14 H15 CONECT N19 2 C17 C20 CONECT CL 1 C21 CONECT C23 3 C2 N24 S27 CONECT N24 2 C23 C25 CONECT C25 3 C26 N24 H16 CONECT S27 2 C26 C23 CONECT H1 1 C7 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C20 CONECT H6 1 C26 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 O3 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C14 CONECT H14 1 N18 CONECT H15 1 N18 CONECT H16 1 C25 END HET 0WC 43 HETNAM 0WC (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro- HETNAM 2 0WC 1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol FORMUL 0WC C19 H16 Cl1 N5 O1 S1 RESIDUE 0WD 78 CONECT O7N 1 C7N CONECT C7N 3 O7N N7N C3N CONECT N7N 3 C7N H1 H2 CONECT C3N 3 C7N C2N C4N CONECT C2N 3 C3N N1N H3 CONECT C4N 4 C3N C5N H4 H30 CONECT C5N 3 C4N C6N H5 CONECT C6N 3 C5N N1N H6 CONECT N1N 3 C2N C6N C1M CONECT C1M 4 N1N C2M O4M H7 CONECT C2M 4 C1M O2M C3M H8 CONECT O2M 2 C2M H9 CONECT C3M 4 C2M O3M C4M H10 CONECT O3M 2 C3M H11 CONECT O4M 2 C1M C4M CONECT C4M 4 C3M O4M C5M H12 CONECT C5M 4 C4M O5M H13 H14 CONECT O5M 2 C5M PN CONECT PN 4 O5M O1N O2N O3P CONECT O1N 2 PN H15 CONECT O2N 1 PN CONECT O3P 2 PN PA CONECT PA 4 O3P O1A O2A O5B CONECT O1A 1 PA CONECT O2A 2 PA H16 CONECT O5B 2 PA C5B CONECT C5B 4 O5B C4B H17 H18 CONECT C4B 4 C5B C3B O4B H19 CONECT C3B 4 C4B O3B C2B H20 CONECT O3B 2 C3B P2' CONECT P2' 4 O3B OP2 OP1 OP3 CONECT OP2 2 P2' H21 CONECT OP1 2 P2' H22 CONECT OP3 1 P2' CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N9A H23 CONECT C2B 4 C3B C1B O2B H24 CONECT O2B 2 C2B H25 CONECT N9A 3 C1B C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H26 CONECT N1A 2 C2A C6A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H27 H28 CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H29 CONECT H1 1 N7N CONECT H2 1 N7N CONECT H3 1 C2N CONECT H4 1 C4N CONECT H5 1 C5N CONECT H6 1 C6N CONECT H7 1 C1M CONECT H8 1 C2M CONECT H9 1 O2M CONECT H10 1 C3M CONECT H11 1 O3M CONECT H12 1 C4M CONECT H13 1 C5M CONECT H14 1 C5M CONECT H15 1 O1N CONECT H16 1 O2A CONECT H17 1 C5B CONECT H18 1 C5B CONECT H19 1 C4B CONECT H20 1 C3B CONECT H21 1 OP2 CONECT H22 1 OP1 CONECT H23 1 C1B CONECT H24 1 C2B CONECT H25 1 O2B CONECT H26 1 C2A CONECT H27 1 N6A CONECT H28 1 N6A CONECT H29 1 C8A CONECT H30 1 C4N END HET 0WD 78 HETNAM 0WD [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4 HETNAM 2 0WD -bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] HETNAM 3 0WD [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosp HETNAM 4 0WD honooxy-oxolan-2-yl]methyl hydrogen phosphate FORMUL 0WD C21 H30 N7 O17 P3 RESIDUE 0WE 51 CONECT O2 1 C1 CONECT C1 3 O2 C17 N3 CONECT C17 4 C1 C18 H1 H2 CONECT C18 4 C17 C19 H3 H4 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H5 CONECT C23 3 C24 C26 C22 CONECT C26 4 C23 C25 H6 H7 CONECT C25 4 C26 C37 H8 H9 CONECT C20 3 C19 N21 H10 CONECT N21 2 C20 C22 CONECT C22 3 C23 N21 N36 CONECT N36 3 C22 C37 H11 CONECT C37 3 C25 N36 O28 CONECT O28 1 C37 CONECT N3 3 C1 C4 C5 CONECT C4 4 N3 H12 H13 H14 CONECT C5 4 N3 C6 H15 H16 CONECT C6 3 C5 O10 C7 CONECT O10 2 C6 C9 CONECT C9 3 O10 C8 C14 CONECT C8 3 C9 C7 C11 CONECT C7 3 C6 C8 C38 CONECT C38 4 C7 H17 H18 H19 CONECT C14 3 C9 C13 H20 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C11 3 C8 C12 H23 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C24 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 C20 CONECT H11 1 N36 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 C38 CONECT H20 1 C14 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C11 END HET 0WE 51 HETNAM 0WE N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-ox HETNAM 2 0WE o-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide FORMUL 0WE C22 H23 N3 O3 RESIDUE 0WF 53 CONECT C1 4 C2 H3 H4 H2 CONECT C2 4 C1 C3 N5 H5 CONECT C3 3 C2 N1 N4 CONECT N1 3 C3 C4 H1 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 N2 H6 CONECT N2 2 C6 N3 CONECT N3 3 N2 C7 C8 CONECT C7 3 C5 N3 N4 CONECT N4 2 C3 C7 CONECT C8 4 N3 C9 C12 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C8 C11 H15 H14 CONECT N5 3 C2 C13 C15 CONECT C13 4 N5 C14 H17 H16 CONECT C14 4 C13 C15 O2 H18 CONECT C15 4 N5 C14 H19 H20 CONECT O2 2 C14 C16 CONECT C16 3 O2 C17 C21 CONECT C17 3 C16 C18 H21 CONECT C18 3 C17 C19 H22 CONECT C19 3 C18 C20 H23 CONECT C20 3 C19 C21 H24 CONECT C21 3 C16 C20 H25 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H5 1 C2 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 C12 CONECT H14 1 C12 CONECT H17 1 C13 CONECT H16 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C21 END HET 0WF 53 HETNAM 0WF 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]- HETNAM 2 0WF 1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL 0WF C21 H25 N5 O2 RESIDUE 0WG 40 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C23 CONECT C3 3 N2 N4 C18 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 C7 CONECT N6 3 C5 H4 H5 CONECT C7 3 C5 C8 C10 CONECT C8 4 C7 N9 H6 H7 CONECT N9 3 C8 H8 H9 CONECT C10 3 C7 C11 C18 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 BR1 CONECT BR1 1 C16 CONECT C18 3 C3 C10 C19 CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C23 CONECT C22 4 N21 H15 H16 H17 CONECT C23 3 N2 N21 O24 CONECT O24 1 C23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N6 CONECT H5 1 N6 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N9 CONECT H9 1 N9 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET 0WG 40 HETNAM 0WG 7-amino-6-(aminomethyl)-5-(2-bromophenyl)-1,3-dimethylp HETNAM 2 0WG yrido[2,3-d]pyrimidine-2,4(1H,3H)-dione FORMUL 0WG C16 H16 Br1 N5 O2 RESIDUE 0WH 53 CONECT C 3 N N01 C21 CONECT F 1 C20 CONECT N 2 C C23 CONECT O 1 C12 CONECT C01 4 N01 H01 H01A H01B CONECT F01 1 C20 CONECT N01 3 C C01 C02 CONECT C02 3 N01 C03 H02 CONECT F02 1 C20 CONECT N02 3 C07 C08 C12 CONECT C03 3 C02 C04 C21 CONECT N03 3 C22 HN03 HN0A CONECT C04 3 C03 C05 C11 CONECT N04 2 C22 C23 CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 3 N02 C06 C10 CONECT C08 4 N02 C09 H08 H191 CONECT C09 4 C08 C10 H09 H20 CONECT C10 3 C07 C09 C11 CONECT C11 3 C04 C10 H11 CONECT C12 3 O N02 C13 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 3 C14 C18 H19 CONECT C20 4 F F01 F02 C18 CONECT C21 3 C C03 C22 CONECT C22 3 N03 N04 C21 CONECT C23 3 N N04 H23 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H191 1 C08 CONECT H20 1 C09 END HET 0WH 53 HETNAM 0WH 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl) HETNAM 2 0WH -2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)pheny HETNAM 3 0WH l]ethanone FORMUL 0WH C24 H20 F3 N5 O1 RESIDUE 0WK 28 CONECT C1 4 C2 O5 H1 H2A CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P H12 CONECT O3P 2 P H13 CONECT H1 1 C1 CONECT H2A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H12 1 O2P CONECT H13 1 O3P END HET 0WK 28 HETNAM 0WK 1,5-anhydro-6-O-phosphono-D-glucitol FORMUL 0WK C6 H13 O8 P1 RESIDUE 0WL 50 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 N20 H2 CONECT C3 3 C1 N21 H3 CONECT C4 3 C5 N22 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 N23 N24 CONECT C7 3 C16 N20 N21 CONECT C8 3 C5 N25 O27 CONECT C9 3 C19 N23 N25 CONECT C10 4 C11 C12 H5 H6 CONECT C11 4 C10 C13 H7 H8 CONECT C12 4 C10 C17 H9 H10 CONECT C13 4 C11 C17 H11 H12 CONECT C14 4 C16 N26 H13 H14 CONECT C15 4 C16 N26 H15 H16 CONECT C16 4 C7 C14 C15 H17 CONECT C17 4 C12 C13 N24 H18 CONECT C18 4 C19 H19 H20 H21 CONECT C19 4 C9 C18 N26 H22 CONECT N20 2 C2 C7 CONECT N21 2 C3 C7 CONECT N22 2 C4 N24 CONECT N23 2 C6 C9 CONECT N24 3 C6 C17 N22 CONECT N25 3 C8 C9 H23 CONECT N26 3 C14 C15 C19 CONECT O27 1 C8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 N25 END HET 0WL 50 HETNAM 0WL 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-y HETNAM 2 0WL l]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one FORMUL 0WL C19 H23 N7 O1 RESIDUE 0WM 59 CONECT C1 3 N2 N3 H1 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 N26 CONECT C8 3 C6 C7 H8 CONECT C9 3 C7 C10 O20 CONECT C10 3 C5 C9 H10 CONECT N11 3 C4 C16 HN11 CONECT C12 3 C13 C14 CL1 CONECT C13 3 C12 C15 F18 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C17 H15 CONECT C16 3 N11 C14 C17 CONECT C17 3 C15 C16 H17 CONECT F18 1 C13 CONECT CL1 1 C12 CONECT O20 2 C9 C21 CONECT C21 4 O20 C22 C25 H21 CONECT C22 4 C21 O23 H22 H22A CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H24 H24A CONECT C25 4 C21 C24 H25 H25A CONECT N26 3 C7 C27 HN26 CONECT C27 3 N26 C28 O29 CONECT C28 3 C27 C30 H28 CONECT O29 1 C27 CONECT C30 3 C28 C31 H30 CONECT C31 4 C30 N32 H31 H31A CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H33 H33A H33B CONECT C34 4 N32 H34 H34A H34B CONECT H1 1 C1 CONECT H8 1 C8 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN26 1 N26 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 0WM 59 HETSYN 0WM Afatinib HETNAM 0WM (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetr HETNAM 2 0WM ahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)b HETNAM 3 0WM ut-2-enamide FORMUL 0WM C24 H25 Cl1 F1 N5 O3 RESIDUE 0WN 61 CONECT C1 3 N2 N3 H1 CONECT N2 2 C1 C4 CONECT N3 2 C1 C5 CONECT C4 3 N2 C6 N11 CONECT C5 3 N3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 N26 CONECT C8 3 C6 C7 H2 CONECT C9 3 C7 C10 O20 CONECT C10 3 C5 C9 H3 CONECT N11 3 C4 C16 H4 CONECT C12 3 C13 C14 CL1 CONECT C13 3 C12 C15 F18 CONECT C14 3 C12 C16 H5 CONECT C15 3 C13 C17 H6 CONECT C16 3 N11 C14 C17 CONECT C17 3 C15 C16 H7 CONECT F18 1 C13 CONECT CL1 1 C12 CONECT O20 2 C9 C21 CONECT C21 4 O20 C22 C25 H8 CONECT C22 4 C21 O23 H9 H10 CONECT O23 2 C22 C24 CONECT C24 4 O23 C25 H11 H12 CONECT C25 4 C21 C24 H13 H14 CONECT N26 3 C7 C27 H15 CONECT C27 3 N26 C28 O29 CONECT C28 4 C27 C30 H16 H17 CONECT O29 1 C27 CONECT C30 4 C28 C31 H18 H19 CONECT C31 4 C30 N32 H20 H21 CONECT N32 3 C31 C33 C34 CONECT C33 4 N32 H23 H24 H25 CONECT C34 4 N32 H26 H27 H28 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 N11 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 N26 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C34 END HET 0WN 61 HETSYN 0WN Afatinib, bound form HETNAM 0WN N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydr HETNAM 2 0WN ofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butana HETNAM 3 0WN mide FORMUL 0WN C24 H27 Cl F N5 O3 RESIDUE 0WO 50 CONECT C 3 O CA OXT CONECT N 3 CA CAU HN CONECT O 2 C HO CONECT CA 4 C N CB HA CONECT CB 4 CA NAP SAR HB CONECT CAA 4 CAV HAA HAAA HAAB CONECT CAB 4 CBC HAB HABA HABB CONECT CAC 4 CBC HAC HACA HACB CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT OAH 2 CAT HOAH CONECT CAI 3 CAJ CAK HAI CONECT CAJ 3 CAI CAL HAJ CONECT CAK 3 CAI CAM HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAK CAW HAM CONECT NAN 2 OAQ CAX CONECT NAP 3 CB CBB HNAP CONECT OAQ 2 NAN CAV CONECT SAR 2 CB CBC CONECT CAT 3 OAE OAH CBB CONECT CAU 3 N OAF CAY CONECT CAV 3 CAA OAQ CAY CONECT CAW 3 CAL CAM CAX CONECT CAX 3 NAN CAW CAY CONECT CAY 3 CAU CAV CAX CONECT CBB 4 NAP CAT CBC HBB CONECT CBC 4 CAB CAC SAR CBB CONECT OXT 1 C CONECT HN 1 N CONECT HO 1 O CONECT HA 1 CA CONECT HB 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HOAH 1 OAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAP 1 NAP CONECT HBB 1 CBB END HET 0WO 50 HETSYN 0WO Oxacillin, hydroxylated form HETNAM 0WO (2R,4S)-2-[(R)-carboxy{[(5-methyl-3-phenyl-1,2-oxazol-4 HETNAM 2 0WO -yl)carbonyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidin HETNAM 3 0WO e-4-carbo xylic acid FORMUL 0WO C19 H21 N3 O6 S RESIDUE 0WP 56 CONECT C1 3 C2 O3 N12 CONECT C2 3 C1 C4 C8 CONECT O3 1 C1 CONECT C4 3 C2 C5 F10 CONECT C5 3 C4 C6 N11 CONECT C6 3 C5 C7 H1 CONECT C7 3 C6 C8 H2 CONECT C8 3 C2 C7 F9 CONECT F9 1 C8 CONECT F10 1 C4 CONECT N11 3 C5 C13 H3 CONECT N12 3 C1 C24 H4 CONECT C13 3 N11 C14 O15 CONECT C14 3 C13 C16 C20 CONECT O15 1 C13 CONECT C16 3 C14 C17 H5 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 C21 CONECT C20 3 C14 C19 H8 CONECT C21 4 C19 C22 C23 C33 CONECT C22 4 C21 H9 H10 H11 CONECT C23 4 C21 H12 H13 H14 CONECT C24 3 N12 C25 C29 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 N28 N32 CONECT N28 2 C27 C29 CONECT C29 3 C24 N28 H16 CONECT C30 3 C26 N31 O35 CONECT N31 3 C30 N32 H17 CONECT N32 2 C27 N31 CONECT C33 2 C21 N34 CONECT N34 1 C33 CONECT O35 2 C30 C36 CONECT C36 4 O35 H18 H19 H20 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 N11 CONECT H4 1 N12 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C29 CONECT H17 1 N31 CONECT H18 1 C36 CONECT H19 1 C36 CONECT H20 1 C36 END HET 0WP 56 HETNAM 0WP 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N HETNAM 2 0WP -(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide FORMUL 0WP C25 H20 F2 N6 O3 RESIDUE 0WQ 22 CONECT C11 3 C10 C12 H1 CONECT C10 3 C11 C08 H2 CONECT C12 3 C11 C06 H3 CONECT C01 4 C02 H4 H5 H6 CONECT C02 4 C01 C03 C06 H7 CONECT C03 3 C02 N04 H8 CONECT C06 3 C12 C02 C07 CONECT C07 3 C06 C08 H9 CONECT C08 3 C10 C07 BR9 CONECT N04 2 C03 O05 CONECT O05 2 N04 H10 CONECT BR9 1 C08 CONECT H1 1 C11 CONECT H2 1 C10 CONECT H3 1 C12 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C03 CONECT H9 1 C07 CONECT H10 1 O05 END HET 0WQ 22 HETNAM 0WQ Z-2-(3-bromophenyl) propanal oxime FORMUL 0WQ C9 H10 Br1 N1 O1 RESIDUE 0WR 78 CONECT C1 4 C2 H1 H2 H3 CONECT N1 3 C6 C7 C9 CONECT O1 2 C17 C18 CONECT C2 4 C1 O2 C3 C4 CONECT N2 2 C10 C11 CONECT O2 2 C2 H5 CONECT C3 4 C2 H6 H7 H8 CONECT N3 3 C10 C12 C13 CONECT C4 4 C2 C5 C8 H9 CONECT N4 2 C12 C14 CONECT C5 4 C4 C6 H10 H11 CONECT N5 2 C14 C15 CONECT C6 4 N1 C5 H12 H13 CONECT N6 3 C15 C16 C19 CONECT C7 4 N1 C8 H14 H15 CONECT C8 4 C4 C7 H16 H17 CONECT C9 4 N1 C10 H18 H19 CONECT C10 3 N2 N3 C9 CONECT C11 3 N2 C12 C15 CONECT C12 3 N3 N4 C11 CONECT C13 4 N3 H20 H21 H22 CONECT C14 3 N4 N5 N7 CONECT C15 3 N5 N6 C11 CONECT C16 4 N6 C17 H23 H24 CONECT C17 4 O1 C16 H25 H26 CONECT C18 4 O1 C19 H27 H28 CONECT C19 4 N6 C18 H29 H30 CONECT N7 3 C14 C20 C26 CONECT C20 3 N7 C21 C25 CONECT C21 3 C20 C22 H31 CONECT C22 3 C21 C23 H32 CONECT C23 3 C22 C24 H33 CONECT C24 3 C23 C25 H34 CONECT C25 3 C20 C24 N8 CONECT N8 2 C25 C26 CONECT C26 3 N7 N8 N9 CONECT N9 3 C26 C27 C28 CONECT C27 4 N9 H35 H36 H37 CONECT C28 4 N9 H38 H39 H40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 O2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C16 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C21 CONECT H32 1 C22 CONECT H33 1 C23 CONECT H34 1 C24 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C28 CONECT H39 1 C28 CONECT H40 1 C28 END HET 0WR 78 HETNAM 0WR 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-met HETNAM 2 0WR hyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4 HETNAM 3 0WR -yl]propan-2-ol FORMUL 0WR C28 H39 N9 O2 RESIDUE 0WS 21 CONECT C5 3 C4 C1 H4 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C6 N CONECT C4 3 C5 N H3 CONECT C6 3 C3 C8 N1 CONECT O 2 C H1 CONECT C1 3 C5 C2 C CONECT O1 1 C CONECT C 3 O C1 O1 CONECT N 2 C3 C4 CONECT C8 3 C6 C7 H6 CONECT C7 3 C8 N2 H5 CONECT N2 3 C7 N1 H CONECT N1 2 C6 N2 CONECT H4 1 C5 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H1 1 O CONECT H6 1 C8 CONECT H5 1 C7 CONECT H 1 N2 END HET 0WS 21 HETNAM 0WS 2-(1H-pyrazol-3-yl)pyridine-4-carboxylic acid FORMUL 0WS C9 H7 N3 O2 RESIDUE 0WT 44 CONECT CL1 1 C4 CONECT C4 3 CL1 C5 C3 CONECT C5 3 C4 C10 N1 CONECT C10 4 C5 C11 H1 H2 CONECT C11 4 C10 H3 H4 H5 CONECT N1 3 C5 C2 H6 CONECT C3 3 C4 C6 C2 CONECT C6 3 C3 N13 N7 CONECT N13 3 C6 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 C18 C15 H9 CONECT C18 4 C16 N19 C15 H10 CONECT N19 3 C18 H11 H12 CONECT C15 4 C16 C18 C14 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 O20 CONECT N9 2 C8 C2 CONECT C2 3 N1 C3 N9 CONECT O20 2 C8 C21 CONECT C21 3 O20 C26 C22 CONECT C26 3 C21 N25 H17 CONECT N25 2 C26 C24 CONECT C24 3 N25 N23 H18 CONECT N23 2 C24 C22 CONECT C22 3 C21 N23 H19 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N1 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C18 CONECT H11 1 N19 CONECT H12 1 N19 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C26 CONECT H18 1 C24 CONECT H19 1 C22 END HET 0WT 44 HETNAM 0WT (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H HETNAM 2 0WT -pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan HETNAM 3 0WT -6-amine FORMUL 0WT C17 H18 Cl1 N7 O1 RESIDUE 0WU 25 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 C6 C8 H3 CONECT C6 4 C5 C1 H4 H5 CONECT C7 4 C2 H6 H7 H8 CONECT C8 3 C5 C9 C10 CONECT C9 3 C8 H9 H10 CONECT C10 4 C8 H11 H12 H13 CONECT C3 3 C4 C2 H14 CONECT C1 3 C6 O1 C2 CONECT O1 1 C1 CONECT C2 3 C7 C3 C1 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C3 END HET 0WU 25 HETSYN 0WU S-carvone HETNAM 0WU (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one FORMUL 0WU C10 H14 O1 RESIDUE 0WV 23 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H2 CONECT C7 4 C2 H3 H4 H5 CONECT C8 3 C5 C9 C10 CONECT C9 3 C8 H6 H7 CONECT C10 4 C8 H8 H9 H10 CONECT C3 3 C4 C2 H11 CONECT C1 3 C6 O1 C2 CONECT O1 2 C1 H12 CONECT C2 3 C7 C3 C1 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C3 CONECT H12 1 O1 END HET 0WV 23 HETNAM 0WV 2-methyl-5-(prop-1-en-2-yl)phenol FORMUL 0WV C10 H12 O1 RESIDUE 0WW 59 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 H9 CONECT N3 3 C6 C7 H10 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H12 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H14 CONECT C13 4 N6 C23 H15 H16 CONECT O1 1 C7 CONECT C14 4 C1 C15 C19 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C15 C17 H20 H21 CONECT C17 4 C16 C18 H22 H23 CONECT C18 4 C17 C19 H24 H25 CONECT C19 4 C14 C18 H26 H27 CONECT S1 2 C20 C23 CONECT C20 3 S1 C21 H28 CONECT C21 3 C20 C22 H29 CONECT C22 3 C21 C23 H30 CONECT C23 3 C13 S1 C22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C6 CONECT H10 1 N3 CONECT H11 1 C9 CONECT H12 1 N4 CONECT H14 1 N6 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C18 CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C20 CONECT H29 1 C21 CONECT H30 1 C22 END HET 0WW 59 HETNAM 0WW 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylm HETNAM 2 0WW ethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8- HETNAM 3 0WW one FORMUL 0WW C23 H28 N6 O1 S1 RESIDUE 0WX 68 CONECT C2 3 O14 N3 C1 CONECT O14 1 C2 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 N5 H2 CONECT N5 2 C4 C6 CONECT C6 3 N5 C10 C1 CONECT C10 3 C6 C18 C9 CONECT C18 4 C10 C19 H3 H4 CONECT C19 4 C18 N20 H5 H26 CONECT N20 3 C19 C21 H27 CONECT C21 4 N20 C22 H6 H7 CONECT C22 4 C21 C27 C23 H8 CONECT C27 4 C22 C26 H9 H10 CONECT C26 4 C27 C25 H11 H12 CONECT C25 4 C26 C24 H13 H14 CONECT C24 4 C25 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C9 3 C10 N11 C8 CONECT N11 3 C9 C12 H19 CONECT C12 3 N11 N16 N13 CONECT N16 3 C12 C17 H20 CONECT C17 4 N16 H21 H22 C3 CONECT N13 2 C12 C8 CONECT C8 3 C9 N13 C7 CONECT C7 3 C8 C1 H25 CONECT C1 3 C2 C6 C7 CONECT H1 1 N3 CONECT H2 1 C4 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 N11 CONECT H20 1 N16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H25 1 C7 CONECT C3 4 C17 N1 H23 H24 CONECT N1 3 C3 C11 C16 CONECT C11 4 N1 C13 H28 H29 CONECT C13 4 C11 O1 H30 H31 CONECT O1 2 C13 C15 CONECT C15 4 O1 C16 H32 H33 CONECT C16 4 N1 C15 H34 H35 CONECT H26 1 C19 CONECT H27 1 N20 CONECT H23 1 C3 CONECT H24 1 C3 CONECT H28 1 C11 CONECT H29 1 C11 CONECT H30 1 C13 CONECT H31 1 C13 CONECT H32 1 C15 CONECT H33 1 C15 CONECT H34 1 C16 CONECT H35 1 C16 END HET 0WX 68 HETNAM 0WX 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4 HETNAM 2 0WX -yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazoli HETNAM 3 0WX n-8-one FORMUL 0WX C24 H35 N7 O2 RESIDUE 0WY 67 CONECT C1 4 N1 C14 H1 H2 CONECT N1 3 C1 C2 H3 CONECT C2 4 N1 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 N2 C8 CONECT N2 2 C5 C6 CONECT C6 3 N2 N3 N7 CONECT N3 3 C6 C7 H9 CONECT C7 3 N3 C8 O1 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 H10 CONECT C10 3 C9 C11 N5 CONECT C11 3 C4 C10 N4 CONECT N4 3 C11 C12 H11 CONECT C12 3 N4 N5 N6 CONECT N5 2 C10 C12 CONECT N6 3 C12 C13 H13 CONECT C13 4 N6 C20 H14 H15 CONECT O1 1 C7 CONECT C14 4 C1 C15 C19 H16 CONECT C15 4 C14 C16 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C17 4 C16 C18 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C14 C18 H25 H26 CONECT N7 3 C6 H27 H28 CONECT C20 4 C13 C21 H29 H30 CONECT C21 3 C20 C23 C25 CONECT C22 3 C23 C24 H31 CONECT C23 3 C21 C22 H32 CONECT C24 3 C22 C26 H33 CONECT C25 3 C21 C26 H34 CONECT C26 3 C24 C25 H35 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 N1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 N4 CONECT H13 1 N6 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C17 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 N7 CONECT H28 1 N7 CONECT H29 1 C20 CONECT H30 1 C20 CONECT H31 1 C22 CONECT H32 1 C23 CONECT H33 1 C24 CONECT H34 1 C25 CONECT H35 1 C26 END HET 0WY 67 HETNAM 0WY 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phen HETNAM 2 0WY ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin- HETNAM 3 0WY 8-one FORMUL 0WY C26 H33 N7 O1 RESIDUE 0WZ 31 CONECT C4 3 C3 C5 H1 CONECT C3 3 C4 N2 H4 CONECT N2 3 C3 N1 CE2 CONECT C5 3 C4 N1 H3 CONECT N1 2 N2 C5 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CE1 3 CD1 CZ H11 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ H12 CONECT CE2 3 N2 CZ CD2 CONECT CD2 3 CG CE2 H13 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C4 CONECT H4 1 C3 CONECT H3 1 C5 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CD1 CONECT H11 1 CE1 CONECT H12 1 OH CONECT H13 1 CD2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0WZ 31 HETNAM 0WZ 3-(1H-pyrazol-1-yl)-L-tyrosine FORMUL 0WZ C12 H13 N3 O3 RESIDUE 0X0 66 CONECT O4 1 S CONECT S 4 O4 O3 C17 N CONECT O3 1 S CONECT C17 3 S C23 C18 CONECT C23 3 C17 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C22 C21 C19 CONECT C21 4 C20 H21 H21A H21B CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT N 3 S C8 C4 CONECT C8 4 N C9 H8 H8A CONECT C9 3 C8 N1 O2 CONECT N1 3 C9 C10 HN1 CONECT C10 4 N1 C14 C11 H10 CONECT C14 4 C10 C16 C15 H14 CONECT C16 4 C14 H16 H16A H16B CONECT C15 4 C14 H15 H15A H15B CONECT C11 4 C10 C13 C12 H11 CONECT C13 4 C11 H13 H13A H13B CONECT C12 4 C11 H12 H12A H12B CONECT O2 1 C9 CONECT C4 3 N C3 C5 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 O1 C1 CONECT O1 2 C6 C7 CONECT C7 4 O1 H7 H7A H7B CONECT C1 3 C2 C6 O CONECT O 2 C1 C CONECT C 4 O H HA HB CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C END HET 0X0 66 HETNAM 0X0 2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino HETNAM 2 0X0 ]-N-(2,4-dimethylpentan-3-yl)ethanamide FORMUL 0X0 C24 H34 N2 O5 S1 RESIDUE 0X1 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C9 O28 CONECT C3 3 C8 C9 H3 CONECT C4 3 C7 N18 H4 CONECT C5 3 C7 C10 C13 CONECT C6 3 C1 C8 C14 CONECT C7 3 C4 C5 C17 CONECT C8 3 C3 C6 N20 CONECT C9 3 C2 C3 H9 CONECT C10 3 C5 C11 O24 CONECT C11 3 C10 C16 N18 CONECT C12 3 C15 N20 N37 CONECT C13 4 C5 N19 H113 H213 CONECT C14 3 C6 C15 H14 CONECT C15 3 C12 C14 N19 CONECT C16 4 C11 H116 H216 H316 CONECT C17 4 C7 O26 H117 H217 CONECT N18 2 C4 C11 CONECT N19 3 C13 C15 HN19 CONECT N20 3 C8 C12 C25 CONECT O21 2 P27 H21 CONECT O22 1 P27 CONECT O23 2 P27 H22 CONECT O24 2 C10 HO24 CONECT C25 3 N20 N35 O36 CONECT O26 2 C17 P27 CONECT P27 4 O21 O22 O23 O26 CONECT O28 2 C2 C29 CONECT C29 3 O28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT N35 3 C25 N37 HN35 CONECT O36 1 C25 CONECT N37 2 C12 N35 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H14 1 C14 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H316 1 C16 CONECT H117 1 C17 CONECT H217 1 C17 CONECT HN19 1 N19 CONECT HO24 1 O24 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT HN35 1 N35 CONECT H21 1 O21 CONECT H22 1 O23 END HET 0X1 59 HETNAM 0X1 (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1, HETNAM 2 0X1 2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3 HETNAM 3 0X1 -yl)methyl dihydrogen phosphate FORMUL 0X1 C24 H22 N5 O7 P1 RESIDUE 0X2 26 CONECT C4 3 C5 C7 C3 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C1 H1 CONECT C11 3 C12 N2 O2 CONECT C7 3 C4 N1 O1 CONECT C8 3 C9 C12 N1 CONECT C9 4 C8 C10 H2 H3 CONECT C10 3 C9 N2 H4 CONECT C12 3 C11 C8 H5 CONECT N1 3 C7 C8 H6 CONECT N2 2 C11 C10 CONECT C3 3 C4 CL2 C2 CONECT O2 1 C11 CONECT O1 1 C7 CONECT CL2 1 C3 CONECT C2 3 C3 C1 H7 CONECT CL1 1 C5 CONECT C1 3 C6 C2 H8 CONECT H1 1 C6 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C12 CONECT H6 1 N1 CONECT H7 1 C2 CONECT H8 1 C1 END HET 0X2 26 HETNAM 0X2 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide FORMUL 0X2 C12 H8 Cl2 N2 O2 RESIDUE 0X3 27 CONECT CL1 1 CAH CONECT CAH 3 CL1 CAG CAI CONECT CAG 3 CAH CAO HAG CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAI FAR CAP CONECT FAR 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAG CAP NAN CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM NAT CAK CONECT NAT 3 CAL OAS OAU CONECT OAS 1 NAT CONECT OAU 1 NAT CONECT CAF 3 CAM CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAK NAC CONECT CAK 3 CAL CAD NAJ CONECT NAC 2 CAD OAB CONECT OAB 2 NAC NAJ CONECT NAJ 2 CAK OAB CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 0X3 27 HETNAM 0X3 N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol HETNAM 2 0X3 -5-amine FORMUL 0X3 C12 H6 Cl1 F1 N4 O3 RESIDUE 0X5 36 CONECT C4 3 C5 C8 C3 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C1 H1 CONECT C11 3 C12 N10 C16 CONECT C8 3 C4 O9 N10 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 N14 H3 CONECT C3 3 C4 C2 CL2 CONECT C1 3 C6 C2 H4 CONECT C2 3 C3 C1 H5 CONECT CL1 1 C5 CONECT O9 1 C8 CONECT N10 3 C11 C8 H6 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N17 CONECT C16 3 C11 C15 H7 CONECT N17 3 C15 C18 H8 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 C22 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 4 C20 C21 H12 H13 CONECT CL2 1 C3 CONECT H1 1 C6 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 N10 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 END HET 0X5 36 HETNAM 0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4 HETNAM 2 0X5 -yl}benzamide FORMUL 0X5 C16 H13 Cl2 N3 O2 RESIDUE 0X6 37 CONECT C4 3 C5 N3 N20 CONECT C14 3 C13 C15 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 N7 CONECT C11 3 C10 C12 CL2 CONECT C8 3 C10 N7 O9 CONECT C10 3 C11 C8 C15 CONECT C12 3 C11 C13 H3 CONECT C13 3 C14 C12 C17 CONECT N3 2 C4 C2 CONECT C1 3 C6 C2 H4 CONECT C2 3 N3 C1 H5 CONECT N7 3 C6 C8 H6 CONECT O9 1 C8 CONECT C15 3 C14 C10 CL1 CONECT CL1 1 C15 CONECT C17 2 C13 N18 CONECT N18 1 C17 CONECT CL2 1 C11 CONECT N20 3 C4 C21 H7 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C24 C25 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C25 4 C23 C24 H11 H12 CONECT H1 1 C14 CONECT H2 1 C5 CONECT H3 1 C12 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 N7 CONECT H7 1 N20 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C25 CONECT H12 1 C25 END HET 0X6 37 HETNAM 0X6 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]p HETNAM 2 0X6 yridin-4-yl}benzamide FORMUL 0X6 C17 H12 Cl2 N4 O2 RESIDUE 0X7 32 CONECT N4 2 C3 C5 CONECT C6 3 C5 N1 H1 CONECT C7 3 N9 C2 O8 CONECT N9 3 C7 H2 H3 CONECT C14 3 C15 C13 H4 CONECT C15 3 C14 C16 H5 CONECT C18 4 C13 H6 H7 H8 CONECT C11 4 C12 N10 H9 H10 CONECT C12 3 C11 C13 C17 CONECT C13 3 C14 C18 C12 CONECT C16 3 C15 C17 H11 CONECT C17 3 C12 C16 H12 CONECT C2 3 C7 C3 N1 CONECT C3 3 N4 C2 N10 CONECT C5 3 N4 C6 H13 CONECT N1 2 C6 C2 CONECT N10 3 C11 C3 H14 CONECT O8 1 C7 CONECT H1 1 C6 CONECT H2 1 N9 CONECT H3 1 N9 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C5 CONECT H14 1 N10 END HET 0X7 32 HETNAM 0X7 3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide FORMUL 0X7 C13 H14 N4 O1 RESIDUE 0X8 64 CONECT C1 3 C2 C6 O22 CONECT C2 3 C1 C3 O24 CONECT C3 3 C2 C4 H1 CONECT C8 3 C9 C11 O7 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 C25 CONECT O36 1 C34 CONECT C34 3 O36 O35 C33 CONECT O35 2 C34 H2 CONECT C33 3 C34 C32 H3 CONECT C32 3 C33 C31 H4 CONECT C31 4 C32 O30 H5 H6 CONECT O30 2 C31 C14 CONECT C14 3 O30 C9 C13 CONECT C9 3 C8 C14 C10 CONECT C10 3 C5 C9 O19 CONECT O19 1 C10 CONECT C25 4 C6 C26 H7 H8 CONECT C26 3 C25 C27 H9 CONECT C27 3 C26 C29 C28 CONECT C29 4 C27 H10 H11 H12 CONECT C28 4 C27 H13 H14 H15 CONECT O22 2 C1 C23 CONECT C23 4 O22 H16 H17 H18 CONECT C13 3 C14 C18 C12 CONECT C18 3 C13 C17 H19 CONECT C17 3 C18 C16 H20 CONECT C16 4 C17 C20 C21 O15 CONECT C20 4 C16 H21 H22 H23 CONECT C21 4 C16 H24 H25 H26 CONECT O15 2 C16 C12 CONECT C12 3 C13 O15 C11 CONECT C11 3 C8 C12 H27 CONECT O7 2 C8 C4 CONECT O24 2 C2 H28 CONECT H1 1 C3 CONECT H2 1 O35 CONECT H3 1 C33 CONECT H4 1 C32 CONECT H5 1 C31 CONECT H6 1 C31 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C26 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C11 CONECT H28 1 O24 END HET 0X8 64 HETNAM 0X8 (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl) HETNAM 2 0X8 -9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]o HETNAM 3 0X8 xybut-2-enoic acid FORMUL 0X8 C28 H28 O8 RESIDUE 0X9 31 CONECT O15 1 C14 CONECT C14 3 O15 O16 C13 CONECT O16 2 C14 H1 CONECT C13 4 C14 N17 C12 H2 CONECT N17 3 C13 S18 H3 CONECT S18 4 N17 O20 N19 O21 CONECT O20 1 S18 CONECT N19 3 S18 H4 H5 CONECT O21 1 S18 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C30 H8 H9 CONECT C30 4 C11 N13 H10 H11 CONECT N13 3 C30 C31 H12 CONECT C31 3 N13 N16 N15 CONECT N16 2 C31 H13 CONECT N15 3 C31 H15 H16 CONECT H1 1 O16 CONECT H2 1 C13 CONECT H3 1 N17 CONECT H4 1 N19 CONECT H5 1 N19 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 N13 CONECT H13 1 N16 CONECT H15 1 N15 CONECT H16 1 N15 END HET 0X9 31 HETNAM 0X9 N~2~-sulfamoyl-L-arginine FORMUL 0X9 C6 H15 N5 O4 S1 RESIDUE 0XA 78 CONECT O21 1 C18 CONECT C18 3 O21 C3 N19 CONECT C3 3 C18 C2 C4 CONECT C2 3 C3 C1 H1 CONECT N19 3 C18 C20 H2 CONECT C20 4 N19 C22 C16 H3 CONECT C22 4 C20 O28 C23 H4 CONECT O28 2 C22 H5 CONECT C23 4 C22 N24 H6 H7 CONECT N24 3 C23 C25 H8 CONECT C25 4 N24 C27 C29 C26 CONECT C27 4 C25 H10 H11 H12 CONECT C29 3 C25 O33 N30 CONECT O33 2 C29 C32 CONECT C32 3 O33 C34 C31 CONECT C34 4 C32 C37 C36 C35 CONECT C37 4 C34 H13 H14 H15 CONECT C36 4 C34 H16 H17 H18 CONECT C35 4 C34 H19 H20 H21 CONECT C31 3 C32 N30 H22 CONECT N30 2 C29 C31 CONECT C26 4 C25 H23 H24 H25 CONECT C16 4 C20 O15 H26 H27 CONECT O15 2 C16 C14 CONECT C14 4 O15 C13 H28 H29 CONECT C13 3 C14 C12 H30 CONECT C12 3 C13 C11 H31 CONECT C11 4 C12 C10 H32 H33 CONECT C10 4 C11 C9 H34 H35 CONECT C9 4 C10 C8 H36 H37 CONECT C8 3 C9 O17 C5 CONECT O17 1 C8 CONECT C5 3 C8 C4 C6 CONECT C4 3 C3 C5 H38 CONECT C6 3 C5 C1 H39 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 H40 H41 H42 CONECT H1 1 C2 CONECT H2 1 N19 CONECT H3 1 C20 CONECT H4 1 C22 CONECT H5 1 O28 CONECT H6 1 C23 CONECT H7 1 C23 CONECT H8 1 N24 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C37 CONECT H14 1 C37 CONECT H15 1 C37 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C36 CONECT H19 1 C35 CONECT H20 1 C35 CONECT H21 1 C35 CONECT H22 1 C31 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C13 CONECT H31 1 C12 CONECT H32 1 C11 CONECT H33 1 C11 CONECT H34 1 C10 CONECT H35 1 C10 CONECT H36 1 C9 CONECT H37 1 C9 CONECT H38 1 C4 CONECT H39 1 C6 CONECT H40 1 C7 CONECT H41 1 C7 CONECT H42 1 C7 END HET 0XA 78 HETNAM 0XA (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)pro HETNAM 2 0XA pan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabi HETNAM 3 0XA cyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione FORMUL 0XA C29 H41 N3 O5 RESIDUE 0XB 27 CONECT CAH 3 CAG CAI HAH CONECT CAG 3 CAH CAO HAG CONECT CAI 3 CAH CAQ HAI CONECT CAQ 3 CAI FAR CAP CONECT FAR 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAG CAP NAN CONECT NAN 3 CAO CAM HNAN CONECT CAM 3 NAN CAL CAF CONECT CAL 3 CAM NAT CAK CONECT NAT 3 CAL OAS OAU CONECT OAS 1 NAT CONECT OAU 1 NAT CONECT CAF 3 CAM CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAK NAC CONECT CAK 3 CAL CAD NAJ CONECT NAC 2 CAD OAB CONECT OAB 2 NAC NAJ CONECT NAJ 2 CAK OAB CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAP 1 CAP CONECT HNAN 1 NAN CONECT HAF 1 CAF CONECT HAE 1 CAE END HET 0XB 27 HETNAM 0XB N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine FORMUL 0XB C12 H7 F1 N4 O3 RESIDUE 0XC 22 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 3 C N CB CONECT N 2 CA H3 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG CE H10 H11 CONECT CE 4 CD NZ H12 H13 CONECT NZ 3 CE H14 H15 CONECT H1 1 O CONECT H3 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 CE CONECT H13 1 CE CONECT H14 1 NZ CONECT H15 1 NZ END HET 0XC 22 HETNAM 0XC (2E)-6-amino-2-iminohexanoic acid FORMUL 0XC C6 H12 N2 O2 RESIDUE 0XD 18 CONECT CE 4 SD H1 H2 H3 CONECT SD 2 CE CG CONECT CG 4 SD CB H4 H5 CONECT CB 4 CG CA H6 H7 CONECT CA 3 CB C N CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H9 CONECT N 2 CA H10 CONECT H1 1 CE CONECT H2 1 CE CONECT H3 1 CE CONECT H4 1 CG CONECT H5 1 CG CONECT H6 1 CB CONECT H7 1 CB CONECT H9 1 O CONECT H10 1 N END HET 0XD 18 HETNAM 0XD (2E)-2-imino-4-(methylsulfanyl)butanoic acid FORMUL 0XD C5 H9 N1 O2 S1 RESIDUE 0XE 50 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H5 CONECT C7 3 C5 C8 O12 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 O9 C10 CONECT O9 1 C9 CONECT O12 2 C7 C11 CONECT C11 3 O12 C10 C14 CONECT C10 3 C9 C11 C17 CONECT C17 3 C10 O17 C16 CONECT O17 2 C17 H8 CONECT C16 3 C17 O16 C15 CONECT O16 2 C16 H9 CONECT C14 3 C11 C15 H10 CONECT C15 3 C16 C14 O18 CONECT O18 2 C15 C18 CONECT C18 4 O18 O22 C19 H11 CONECT O22 2 C18 C22 CONECT C22 4 O22 C23 C21 H12 CONECT C23 3 C22 O24 O23 CONECT O24 1 C23 CONECT O23 2 C23 H13 CONECT C19 4 C18 O19 C20 H14 CONECT O19 2 C19 H15 CONECT C20 4 C19 O20 C21 H16 CONECT O20 2 C20 H17 CONECT C21 4 C22 C20 O21 H18 CONECT O21 2 C21 H19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H8 1 O17 CONECT H9 1 O16 CONECT H10 1 C14 CONECT H11 1 C18 CONECT H12 1 C22 CONECT H13 1 O23 CONECT H14 1 C19 CONECT H15 1 O19 CONECT H16 1 C20 CONECT H17 1 O20 CONECT H18 1 C21 CONECT H19 1 O21 END HET 0XE 50 HETSYN 0XE Baicalin HETNAM 0XE 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glu HETNAM 2 0XE copyranosiduronic acid FORMUL 0XE C21 H18 O11 RESIDUE 0XF 51 CONECT N3 2 C1 N4 CONECT C5 3 C6 N4 C9 CONECT C6 3 C5 C8 N7 CONECT C8 3 C6 C1 H1 CONECT C13 4 C12 H2 H3 H4 CONECT C15 3 C14 C16 H5 CONECT C20 4 C21 C26 H6 H7 CONECT C21 4 C20 C22 H8 H9 CONECT C22 4 C21 C23 H10 H11 CONECT C24 4 C26 C23 N25 H12 CONECT C26 4 C20 C24 H13 H14 CONECT C1 3 N3 C8 N2 CONECT N2 3 C1 C23 H15 CONECT N4 2 N3 C5 CONECT N7 3 C6 C16 H16 CONECT C9 3 C5 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 H17 H18 CONECT C12 3 C13 C14 C18 CONECT C14 3 C15 C12 H19 CONECT C16 3 C15 N7 N17 CONECT N17 2 C16 C18 CONECT C18 3 C12 N17 C19 CONECT C19 4 C18 H20 H21 H22 CONECT C23 4 C22 C24 N2 H23 CONECT N25 3 C24 H24 H25 CONECT H1 1 C8 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C21 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 N2 CONECT H16 1 N7 CONECT H17 1 N11 CONECT H18 1 N11 CONECT H19 1 C14 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C23 CONECT H24 1 N25 CONECT H25 1 N25 END HET 0XF 51 HETNAM 0XF 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpy HETNAM 2 0XF ridin-2-yl)amino]pyridazine-3-carboxamide FORMUL 0XF C18 H25 N7 O1 RESIDUE 0XG 46 CONECT C1 4 N2 H1 H2 H3 CONECT C3 4 N2 H4 H5 H6 CONECT O5 1 C4 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N12 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C6 H10 CONECT C13 3 N18 N12 N14 CONECT C15 3 C16 N14 H11 CONECT C16 3 C15 C21 C17 CONECT N18 2 C13 C17 CONECT C20 4 O19 H12 H13 H14 CONECT C21 3 C16 C22 S25 CONECT C22 3 C21 C23 H15 CONECT C24 3 C23 S25 H16 CONECT O28 1 C26 CONECT N2 3 C1 C3 C4 CONECT C4 3 O5 N2 C6 CONECT C6 3 C7 C11 C4 CONECT N12 3 C9 C13 H17 CONECT N14 2 C13 C15 CONECT C17 3 C16 N18 O19 CONECT O19 2 C20 C17 CONECT C23 3 C22 C24 C26 CONECT S25 2 C21 C24 CONECT C26 3 O28 C23 O27 CONECT O27 2 C26 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 N12 CONECT H18 1 O27 END HET 0XG 46 HETNAM 0XG 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyri HETNAM 2 0XG midin-5-yl)thiophene-3-carboxylic acid FORMUL 0XG C19 H18 N4 O4 S1 RESIDUE 0XH 36 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C1 C5 H3 CONECT CL1 1 C5 CONECT C8 3 C4 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H4 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 N14 H6 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 N17 CONECT C16 3 C11 C15 H7 CONECT N17 3 C15 C18 H8 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C22 C23 H21 CONECT C22 4 C20 C23 H9 H10 CONECT C23 4 C20 C22 F1 H24 CONECT F1 1 C23 CONECT CL2 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C16 CONECT H8 1 N17 CONECT H21 1 C20 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H24 1 C23 END HET 0XH 36 HETNAM 0XH 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbon HETNAM 2 0XH yl}amino)pyridin-4-yl]benzamide FORMUL 0XH C16 H12 Cl2 F1 N3 O2 RESIDUE 0XI 28 CONECT C02 3 C01 C08 C1 CONECT C09 4 C08 O10 H1 H2 CONECT C01 4 C02 H3 H4 H5 CONECT C08 3 C02 C09 H6 CONECT C1 3 C02 C2 C6 CONECT C2 3 C1 C3 H7 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 H10 CONECT C6 3 C1 C5 H11 CONECT O10 2 C09 P11 CONECT O12 2 P11 H12 CONECT O13 2 P11 H13 CONECT O14 1 P11 CONECT P11 4 O10 O12 O13 O14 CONECT H1 1 C09 CONECT H2 1 C09 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C08 CONECT H7 1 C2 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 O12 CONECT H13 1 O13 END HET 0XI 28 HETNAM 0XI (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate FORMUL 0XI C10 H13 O4 P1 RESIDUE 0XJ 57 CONECT C8 4 C14 C9 C7 H1 CONECT C5 3 C6 C4 C10 CONECT C6 4 C5 C7 O H2 CONECT C2 3 C1 C3 H3 CONECT C4 3 C5 C3 H4 CONECT O2 1 C17 CONECT C17 3 O2 C13 C16 CONECT C13 4 C17 C18 C12 C14 CONECT C18 4 C13 H5 H6 H7 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C9 H10 H11 CONECT C16 4 C17 C15 H12 H13 CONECT C15 4 C16 C14 H14 H15 CONECT C14 4 C8 C13 C15 H16 CONECT C9 4 C8 C11 C10 H17 CONECT C7 4 C8 C6 H18 H19 CONECT C10 4 C5 C9 C19 C1 CONECT C19 4 C10 H20 H21 H22 CONECT C1 3 C2 C10 H23 CONECT C3 3 C2 C4 O1 CONECT O1 1 C3 CONECT O 2 C6 C20 CONECT C20 4 O C21 H24 H25 CONECT C21 2 C20 C22 CONECT C22 2 C21 C23 CONECT C23 4 C22 C24 H26 H27 CONECT C24 4 C23 H28 H29 H30 CONECT H1 1 C8 CONECT H2 1 C6 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C9 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C19 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C1 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 END HET 0XJ 57 HETNAM 0XJ (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene HETNAM 2 0XJ -3,17-dione FORMUL 0XJ C24 H30 O3 RESIDUE 0XL 22 CONECT CA 4 C CAZ N CBA CONECT C 3 CA O OXT CONECT CAZ 4 CA CBE H8 H9 CONECT N 3 CA H H2 CONECT O 1 C CONECT CBA 4 CA CBD H14 H15 CONECT CBD 4 CBA H20 H21 H22 CONECT CBE 4 CAZ H23 H24 H25 CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H 1 N CONECT H14 1 CBA CONECT H15 1 CBA CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBD CONECT H23 1 CBE CONECT H24 1 CBE CONECT H25 1 CBE CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0XL 22 HETNAM 0XL 2-amino-2-ethylbutanoic acid FORMUL 0XL C6 H13 N O2 RESIDUE 0XM 27 CONECT NAV 3 CBF H12 H2 CONECT CBF 4 NAV CBG CBH H26 CONECT CBG 3 CBF CBN CBR CONECT CBH 3 CBF CBI CBM CONECT CBI 3 CBH CBJ H27 CONECT CBJ 3 CBI CBK H28 CONECT CBK 3 CBJ CBL H29 CONECT CBL 3 CBK CBM H30 CONECT CBM 3 CBH CBL H31 CONECT CBN 3 CBG CBO H32 CONECT CBO 3 CBN CBP H33 CONECT CBP 3 CBO CBQ H34 CONECT CBQ 3 CBP CBR H35 CONECT CBR 3 CBG CBQ H36 CONECT H12 1 NAV CONECT H26 1 CBF CONECT H27 1 CBI CONECT H28 1 CBJ CONECT H29 1 CBK CONECT H30 1 CBL CONECT H31 1 CBM CONECT H32 1 CBN CONECT H33 1 CBO CONECT H34 1 CBP CONECT H35 1 CBQ CONECT H36 1 CBR CONECT H2 1 NAV END HET 0XM 27 HETNAM 0XM 1,1-diphenylmethanamine FORMUL 0XM C13 H13 N RESIDUE 0XN 27 CONECT NAV 3 CBF H12 H2 CONECT CBF 4 NAV CBG CBH H27 CONECT CBG 3 CBF CBN CBR CONECT CBH 3 CBF CBI CBM CONECT CBI 3 CBH CBJ H28 CONECT CBJ 3 CBI CBK H29 CONECT CBK 3 CBJ CBL F01 CONECT CBL 3 CBK CBM H30 CONECT CBM 3 CBH CBL H31 CONECT CBN 3 CBG CBO H32 CONECT CBO 3 CBN CBP H33 CONECT CBP 3 CBO CBQ F02 CONECT CBQ 3 CBP CBR H34 CONECT CBR 3 CBG CBQ H35 CONECT F01 1 CBK CONECT F02 1 CBP CONECT H12 1 NAV CONECT H27 1 CBF CONECT H28 1 CBI CONECT H29 1 CBJ CONECT H30 1 CBL CONECT H31 1 CBM CONECT H32 1 CBN CONECT H33 1 CBO CONECT H34 1 CBQ CONECT H35 1 CBR CONECT H2 1 NAV END HET 0XN 27 HETNAM 0XN 1,1-bis(4-fluorophenyl)methanamine FORMUL 0XN C13 H11 F2 N RESIDUE 0XO 27 CONECT CA 4 C CAZ N CBA CONECT C 3 CA O OXT CONECT CAZ 4 CA C4 H7 H8 CONECT N 3 CA H H2 CONECT O 1 C CONECT CBA 4 CA H14 H15 H16 CONECT C02 4 N02 C3 H41 H42 CONECT N02 3 C02 H43 H1 CONECT C3 4 C02 C4 H44 H45 CONECT C4 4 CAZ C3 H46 H47 CONECT H7 1 CAZ CONECT H8 1 CAZ CONECT H 1 N CONECT H14 1 CBA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H41 1 C02 CONECT H42 1 C02 CONECT H43 1 N02 CONECT H44 1 C3 CONECT H45 1 C3 CONECT H46 1 C4 CONECT H47 1 C4 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N CONECT H1 1 N02 END HET 0XO 27 HETNAM 0XO 2-methyl-D-lysine FORMUL 0XO C7 H16 N2 O2 RESIDUE 0XP 37 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N20 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H4 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 CL2 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H6 CONECT C15 3 C10 C14 CL1 CONECT CL1 1 C15 CONECT C17 2 C13 N18 CONECT N18 1 C17 CONECT CL2 1 C11 CONECT N20 3 C4 C21 H7 CONECT C21 3 N20 O22 C23 CONECT O22 1 C21 CONECT C23 4 C21 C25 C26 H24 CONECT C25 4 C23 C26 H8 H9 CONECT C26 4 C23 C25 F1 H27 CONECT F1 1 C26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 N7 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 N20 CONECT H24 1 C23 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H27 1 C26 END HET 0XP 37 HETNAM 0XP 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropy HETNAM 2 0XP l]carbonyl}amino)pyridin-4-yl]benzamide FORMUL 0XP C17 H11 Cl2 F1 N4 O2 RESIDUE 0XQ 33 CONECT CA 4 C CAZ N CBA CONECT C 3 CA O OXT CONECT CAZ 4 CA C05 H7 H51 CONECT N 3 CA H H2 CONECT O 1 C CONECT CBA 4 CA H13 H14 H15 CONECT C01 4 C02 C3 H41 H42 CONECT C02 4 C01 N02 H43 H44 CONECT N02 3 C02 H45 H1 CONECT C3 4 C01 C06 H46 H47 CONECT C05 4 CAZ C06 H48 H34 CONECT C06 4 C3 C05 H49 H50 CONECT H7 1 CAZ CONECT H 1 N CONECT H13 1 CBA CONECT H14 1 CBA CONECT H15 1 CBA CONECT H41 1 C01 CONECT H42 1 C01 CONECT H43 1 C02 CONECT H44 1 C02 CONECT H45 1 N02 CONECT H46 1 C3 CONECT H47 1 C3 CONECT H48 1 C05 CONECT H49 1 C06 CONECT H50 1 C06 CONECT H51 1 CAZ CONECT H34 1 C05 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N CONECT H1 1 N02 END HET 0XQ 33 HETNAM 0XQ (2R)-2,8-diamino-2-methyloctanoic acid FORMUL 0XQ C9 H20 N2 O2 RESIDUE 0XR 27 CONECT C5' 4 C4' H1 H2 H3 CONECT C4' 4 C5' O2' H4 H5 CONECT O2' 2 C4' C3' CONECT C3' 3 O2' O1' C2' CONECT O1' 1 C3' CONECT C2' 3 C3' C1' H6 CONECT C1' 3 C2' C1 H8 CONECT C1 3 C1' C2 C6 CONECT C2 3 C1 C3 H10 CONECT C6 3 C1 C5 H11 CONECT C5 3 C6 C4 H12 CONECT C4 3 C5 O4 C3 CONECT O4 2 C4 H13 CONECT C3 3 C2 C4 O3 CONECT O3 2 C3 H14 CONECT H1 1 C5' CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C4' CONECT H6 1 C2' CONECT H8 1 C1' CONECT H10 1 C2 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 O4 CONECT H14 1 O3 END HET 0XR 27 HETSYN 0XR ethyl caffeate HETNAM 0XR ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate FORMUL 0XR C11 H12 O4 RESIDUE 0XS 25 CONECT C4 3 C7 C2 H1 CONECT C6 4 C3 F9 F10 F11 CONECT C7 3 C4 C8 C12 CONECT C8 3 C7 N13 N5 CONECT C12 3 C7 C14 H2 CONECT C14 3 C12 C15 C16 CONECT C15 3 C14 N17 N13 CONECT O18 1 C16 CONECT C16 3 C14 O18 N19 CONECT N19 3 C16 H3 H4 CONECT C2 3 C4 BR1 C3 CONECT BR1 1 C2 CONECT N17 3 C15 H5 H6 CONECT N13 2 C8 C15 CONECT N5 2 C8 C3 CONECT C3 3 C6 C2 N5 CONECT F9 1 C6 CONECT F10 1 C6 CONECT F11 1 C6 CONECT H1 1 C4 CONECT H2 1 C12 CONECT H3 1 N19 CONECT H4 1 N19 CONECT H5 1 N17 CONECT H6 1 N17 END HET 0XS 25 HETNAM 0XS 2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3 HETNAM 2 0XS -carboxamide FORMUL 0XS C10 H6 Br1 F3 N4 O1 RESIDUE 0XT 25 CONECT C5 3 C8 C2 N7 CONECT C6 3 C10 N4 N9 CONECT C8 4 C5 H1 H2 H3 CONECT C10 3 C6 C12 N7 CONECT C11 3 N14 N13 N9 CONECT C12 3 C10 N13 N15 CONECT N4 2 C6 C2 CONECT N14 3 C11 H4 H5 CONECT N13 2 C11 C12 CONECT N9 2 C6 C11 CONECT C2 3 C5 N4 O1 CONECT O1 2 C2 C3 CONECT C3 4 O1 H6 H7 H8 CONECT N7 2 C5 C10 CONECT N15 3 C12 H9 H10 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N14 CONECT H5 1 N14 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 N15 CONECT H10 1 N15 END HET 0XT 25 HETNAM 0XT 7-methoxy-6-methylpteridine-2,4-diamine FORMUL 0XT C8 H10 N6 O1 RESIDUE 0XU 48 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H5 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE C5' H10 CONECT NE 3 CD H11 H12 CONECT C5' 3 CD C4' H14 CONECT C4' 3 C5' O4' C3' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H15 CONECT O3' 2 C3' H16 CONECT C2' 4 C3' O2' C1' H17 CONECT O2' 2 C2' H18 CONECT C1' 4 O4' C2' N9 H19 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H20 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H21 H22 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H23 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 OXT CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 NE CONECT H12 1 NE CONECT H14 1 C5' CONECT H15 1 C3' CONECT H16 1 O3' CONECT H17 1 C2' CONECT H18 1 O2' CONECT H19 1 C1' CONECT H20 1 C8 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H23 1 C2 END HET 0XU 48 HETNAM 0XU (2S,5S,6E)-2,5-diamino-6-[(3S,4R,5R)-5-(6-amino-9H-puri HETNAM 2 0XU n-9-yl)-3,4-dihydroxydihydrofuran-2(3H)-ylidene]hexanoi HETNAM 3 0XU c acid FORMUL 0XU C15 H21 N7 O5 RESIDUE 0XV 37 CONECT CAV 4 CAI H1 H2 H3 CONECT CAI 3 CAV OAH CAG CONECT OAH 2 CAI CAB CONECT CAB 3 OAH CAC CAA CONECT CAC 3 CAB CAD H4 CONECT CAD 3 CAC CAE H5 CONECT CAE 3 CAD CAF H6 CONECT CAF 3 CAE CAA H7 CONECT CAA 3 CAB CAF CAG CONECT CAG 3 CAI CAA CAJ CONECT CAJ 3 CAG OAK CAL CONECT OAK 1 CAJ CONECT CAL 3 CAJ CAM CAU CONECT CAM 3 CAL CAN H8 CONECT CAN 3 CAM CAO CAP CONECT CAO 4 CAN H9 H10 H11 CONECT CAP 3 CAN OAW CAQ CONECT OAW 2 CAP H12 CONECT CAQ 3 CAP CAT CAU CONECT CAT 4 CAQ H13 H14 H15 CONECT CAU 3 CAL CAQ H16 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAM CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 OAW CONECT H13 1 CAT CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAU END HET 0XV 37 HETNAM 0XV (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3- HETNAM 2 0XV yl)methanone FORMUL 0XV C18 H16 O3 RESIDUE 0XW 24 CONECT C01 4 N02 H1 H2 H3 CONECT N02 4 C01 C03 C04 C08 CONECT C03 4 N02 H4 H5 H6 CONECT C04 4 N02 C05 H7 H8 CONECT C05 4 C04 O06 C07 H9 CONECT O06 2 C05 H10 CONECT C07 4 C05 C08 H11 H12 CONECT C08 4 N02 C07 C09 H13 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 1 C09 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 O06 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C08 END HET 0XW 24 HETSYN 0XW Betonicine; L-4-Hydroxyproline betaine HETNAM 0XW (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxyla HETNAM 2 0XW te FORMUL 0XW C7 H13 N O3 RESIDUE 0XX 144 CONECT C2 3 C3 C7 S1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 H8 CONECT N16 3 C20 O17 S1 CONECT O78 1 C75 CONECT C75 3 O78 N76 C54 CONECT N76 3 C75 O77 H9 CONECT O77 2 N76 H10 CONECT C54 4 C75 N55 C51 H11 CONECT N55 3 C54 S60 O56 CONECT S60 4 N55 O62 C63 O61 CONECT O62 1 S60 CONECT C63 3 S60 C68 C64 CONECT C68 3 C63 C67 H12 CONECT C67 3 C68 C66 H13 CONECT C66 3 C67 C69 C65 CONECT C69 3 C66 C74 C70 CONECT C74 3 C69 C73 H14 CONECT C73 3 C74 C72 H15 CONECT C72 3 C73 C71 H16 CONECT C71 3 C72 C70 H17 CONECT C70 3 C69 C71 H18 CONECT C65 3 C66 C64 H19 CONECT C64 3 C63 C65 H20 CONECT O61 1 S60 CONECT O56 2 N55 C57 CONECT C57 4 O56 C59 C58 H21 CONECT C59 4 C57 H22 H23 H24 CONECT C58 4 C57 H25 H26 H27 CONECT C51 4 C54 C50 H28 H29 CONECT C50 4 C51 N49 H30 H31 CONECT N49 3 C50 C48 H32 CONECT C48 3 N49 O53 C47 CONECT O53 1 C48 CONECT C47 4 C48 C46 H33 H34 CONECT C46 4 C47 C45 H35 H36 CONECT C45 4 C46 N44 H37 H38 CONECT N44 3 C45 C43 H39 CONECT C43 3 N44 O52 C39 CONECT O52 1 C43 CONECT C39 3 C43 C38 C40 CONECT C38 3 C39 C37 H40 CONECT C40 3 C39 C41 H41 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C37 H43 CONECT C37 3 C38 C42 C34 CONECT C34 3 C37 O35 N33 CONECT O35 1 C34 CONECT N33 3 C34 C32 H44 CONECT C32 4 N33 C31 H45 H46 CONECT C31 4 C32 C30 H47 H48 CONECT C30 4 C31 C29 H49 H50 CONECT C29 3 C30 O36 N28 CONECT O36 1 C29 CONECT N28 3 C29 C27 H51 CONECT C27 4 N28 C26 H52 H53 CONECT C26 4 C27 C20 H54 H55 CONECT C20 4 N16 C26 C21 H56 CONECT C21 3 C20 O25 N22 CONECT O25 1 C21 CONECT N22 3 C21 O23 H57 CONECT O23 2 N22 H58 CONECT O17 2 N16 C19 CONECT C19 4 O17 C24 C23 H59 CONECT C24 4 C19 H60 H61 H62 CONECT C23 4 C19 H63 H64 H65 CONECT S1 4 C2 N16 O14 O15 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C10 3 C9 C11 H66 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 N76 CONECT H10 1 O77 CONECT H11 1 C54 CONECT H12 1 C68 CONECT H13 1 C67 CONECT H14 1 C74 CONECT H15 1 C73 CONECT H16 1 C72 CONECT H17 1 C71 CONECT H18 1 C70 CONECT H19 1 C65 CONECT H20 1 C64 CONECT H21 1 C57 CONECT H22 1 C59 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C58 CONECT H26 1 C58 CONECT H27 1 C58 CONECT H28 1 C51 CONECT H29 1 C51 CONECT H30 1 C50 CONECT H31 1 C50 CONECT H32 1 N49 CONECT H33 1 C47 CONECT H34 1 C47 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C45 CONECT H38 1 C45 CONECT H39 1 N44 CONECT H40 1 C38 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 N33 CONECT H45 1 C32 CONECT H46 1 C32 CONECT H47 1 C31 CONECT H48 1 C31 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N28 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C26 CONECT H55 1 C26 CONECT H56 1 C20 CONECT H57 1 N22 CONECT H58 1 O23 CONECT H59 1 C19 CONECT H60 1 C24 CONECT H61 1 C24 CONECT H62 1 C24 CONECT H63 1 C23 CONECT H64 1 C23 CONECT H65 1 C23 CONECT H66 1 C10 END HET 0XX 144 HETNAM 0XX N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)a HETNAM 2 0XX mino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N' HETNAM 3 0XX -(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)am HETNAM 4 0XX ino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benz HETNAM 5 0XX ene-1,3-dicarboxamide FORMUL 0XX C54 H66 N8 O14 S2 RESIDUE 0XY 30 CONECT N2 3 C4 C7 H1 CONECT C5 4 C4 O5 H5 O1 CONECT C4 4 N2 C5 C3 H4 CONECT C3 4 C4 C2 O3 H3 CONECT C2 4 C3 C1 O4 H2 CONECT C1 4 C2 C6 O5 F CONECT C6 4 C1 O6 H7 H8 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 H9 H10 H11 CONECT O3 2 C3 HO3 CONECT O4 2 C2 H13 CONECT O5 2 C5 C1 CONECT O6 2 C6 H14 CONECT O7 1 C7 CONECT F 1 C1 CONECT H1 1 N2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT HO3 1 O3 CONECT H13 1 O4 CONECT H14 1 O6 CONECT O1 2 C5 HO1 CONECT HO1 1 O1 END HET 0XY 30 HETSYN 0XY N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydrox HETSYN 2 0XY ymethyl)tetrahydro-2H-pyran-3-yl]acetamide HETNAM 0XY 5-fluoro-N-acetyl-alpha-D-glucosamine FORMUL 0XY C8 H14 F N O6 RESIDUE 0XZ 55 CONECT CL3 1 C27 CONECT C27 3 CL3 C26 C28 CONECT C26 3 C27 C25 H1 CONECT C25 3 C26 C24 H2 CONECT C28 3 C27 C29 H3 CONECT C29 3 C28 C24 H4 CONECT C24 3 C25 C29 C20 CONECT C20 4 C24 C21 N19 H5 CONECT C21 4 C20 C22 H6 H7 CONECT C22 4 C21 O23 H8 H9 CONECT O23 2 C22 H10 CONECT N19 3 C20 C17 H11 CONECT C17 3 N19 O18 C13 CONECT O18 1 C17 CONECT C13 4 C17 C12 N16 C14 CONECT C12 4 C13 C11 H12 H13 CONECT C11 4 C12 N10 H14 H15 CONECT N16 3 C13 H16 H17 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 N10 H21 H22 CONECT N10 3 C11 C15 C3 CONECT C3 3 N10 N5 C1 CONECT N5 2 C3 C6 CONECT C6 3 N5 N4 H23 CONECT N4 2 C6 C2 CONECT C1 3 C3 C9 C2 CONECT C9 3 C1 C8 H24 CONECT C8 3 C9 N7 H25 CONECT N7 3 C8 C2 H26 CONECT C2 3 N4 C1 N7 CONECT H1 1 C26 CONECT H2 1 C25 CONECT H3 1 C28 CONECT H4 1 C29 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 O23 CONECT H11 1 N19 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 N16 CONECT H17 1 N16 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C6 CONECT H24 1 C9 CONECT H25 1 C8 CONECT H26 1 N7 END HET 0XZ 55 HETNAM 0XZ 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-( HETNAM 2 0XZ 7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamid HETNAM 3 0XZ e FORMUL 0XZ C21 H25 Cl1 N6 O2 RESIDUE 0Y0 47 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CAS H6 H7 CONECT CAS 4 CB NAR H8 H9 CONECT NAR 3 CAS CAF H10 CONECT CAF 4 NAR CAA H12 H13 CONECT CAA 4 CAF OAE CAB H14 CONECT OAE 2 CAA CAD CONECT CAB 4 CAA OAH CAC H15 CONECT OAH 2 CAB H16 CONECT CAC 4 CAB OAI CAD H17 CONECT OAI 2 CAC H18 CONECT CAD 4 OAE CAC N9 H19 CONECT N9 3 CAD C8 C4 CONECT C8 3 N9 N7 H20 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H21 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H22 H23 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 NAR CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAA CONECT H15 1 CAB CONECT H16 1 OAH CONECT H17 1 CAC CONECT H18 1 OAI CONECT H19 1 CAD CONECT H20 1 C8 CONECT H21 1 C2 CONECT H22 1 N6 CONECT H23 1 N6 END HET 0Y0 47 HETNAM 0Y0 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenos HETNAM 2 0Y0 ine FORMUL 0Y0 C14 H21 N7 O5 RESIDUE 0Y1 67 CONECT CBC 3 CBG CBD CBB CONECT CBG 3 CBC CBH H1 CONECT CBH 3 CBG CBI H2 CONECT CBI 3 CBH CBJ H3 CONECT CBJ 3 CBI CBD H4 CONECT CBD 3 CBC CBJ NBE CONECT NBE 3 CBD CBF H5 CONECT CBF 3 NBE CBB H6 CONECT CBB 3 CBC CBF CBA CONECT CBA 4 CBB CAZ H7 H8 CONECT CAZ 4 CBA NAR H9 H10 CONECT NAR 3 CAZ CAS CAF CONECT CAS 4 NAR CB H12 H13 CONECT CB 4 CAS CA H14 H15 CONECT CA 4 CB C N H16 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H17 CONECT N 3 CA H18 H19 CONECT CAF 4 NAR CAA H21 H22 CONECT CAA 4 CAF OAE CAB H23 CONECT OAE 2 CAA CAD CONECT CAB 4 CAA OAH CAC H24 CONECT OAH 2 CAB H25 CONECT CAC 4 CAB OAI CAD H26 CONECT OAI 2 CAC H27 CONECT CAD 4 OAE CAC N9 H28 CONECT N9 3 CAD C8 C4 CONECT C8 3 N9 N7 H29 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H30 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H31 H32 CONECT H1 1 CBG CONECT H2 1 CBH CONECT H3 1 CBI CONECT H4 1 CBJ CONECT H5 1 NBE CONECT H6 1 CBF CONECT H7 1 CBA CONECT H8 1 CBA CONECT H9 1 CAZ CONECT H10 1 CAZ CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CA CONECT H17 1 O CONECT H18 1 N CONECT H19 1 N CONECT H21 1 CAF CONECT H22 1 CAF CONECT H23 1 CAA CONECT H24 1 CAB CONECT H25 1 OAH CONECT H26 1 CAC CONECT H27 1 OAI CONECT H28 1 CAD CONECT H29 1 C8 CONECT H30 1 C2 CONECT H31 1 N6 CONECT H32 1 N6 END HET 0Y1 67 HETNAM 0Y1 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)eth HETNAM 2 0Y1 yl]amino}-5'-deoxyadenosine FORMUL 0Y1 C24 H30 N8 O5 RESIDUE 0Y2 66 CONECT CBC 3 CBG CBD CBB CONECT CBG 3 CBC CBH H1 CONECT CBH 3 CBG CBI H2 CONECT CBI 3 CBH CBJ H3 CONECT CBJ 3 CBI CBD H4 CONECT CBD 3 CBC CBJ S1E CONECT S1E 2 CBD CBF CONECT CBF 3 S1E CBB H5 CONECT CBB 3 CBC CBF CBA CONECT CBA 4 CBB CAZ H6 H7 CONECT CAZ 4 CBA NAR H8 H9 CONECT NAR 3 CAZ CAS CAF CONECT CAS 4 NAR CB H11 H12 CONECT CB 4 CAS CA H13 H14 CONECT CA 4 CB C N H15 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H16 CONECT N 3 CA H17 H18 CONECT CAF 4 NAR CAA H20 H21 CONECT CAA 4 CAF OAE CAB H22 CONECT OAE 2 CAA CAD CONECT CAB 4 CAA OAH CAC H23 CONECT OAH 2 CAB H24 CONECT CAC 4 CAB OAI CAD H25 CONECT OAI 2 CAC H26 CONECT CAD 4 OAE CAC N9 H27 CONECT N9 3 CAD C8 C4 CONECT C8 3 N9 N7 H28 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H29 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H30 H31 CONECT H1 1 CBG CONECT H2 1 CBH CONECT H3 1 CBI CONECT H4 1 CBJ CONECT H5 1 CBF CONECT H6 1 CBA CONECT H7 1 CBA CONECT H8 1 CAZ CONECT H9 1 CAZ CONECT H11 1 CAS CONECT H12 1 CAS CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CA CONECT H16 1 O CONECT H17 1 N CONECT H18 1 N CONECT H20 1 CAF CONECT H21 1 CAF CONECT H22 1 CAA CONECT H23 1 CAB CONECT H24 1 OAH CONECT H25 1 CAC CONECT H26 1 OAI CONECT H27 1 CAD CONECT H28 1 C8 CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 END HET 0Y2 66 HETNAM 0Y2 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1-benzothiophen-3 HETNAM 2 0Y2 -yl)ethyl]amino}-5'-deoxyadenosine FORMUL 0Y2 C24 H29 N7 O5 S1 RESIDUE 0Y3 144 CONECT C2 3 C3 C7 S1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 H3 CONECT C7 3 C2 C6 H4 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C8 C12 H8 CONECT N16 3 C20 O17 S1 CONECT O78 1 C75 CONECT C75 3 O78 N76 C54 CONECT N76 3 C75 O77 H9 CONECT O77 2 N76 H10 CONECT C54 4 C75 N55 C51 H11 CONECT N55 3 C54 S60 O56 CONECT S60 4 N55 O62 C63 O61 CONECT O62 1 S60 CONECT C63 3 S60 C68 C64 CONECT C68 3 C63 C67 H12 CONECT C67 3 C68 C66 H13 CONECT C66 3 C67 C69 C65 CONECT C69 3 C66 C74 C70 CONECT C74 3 C69 C73 H14 CONECT C73 3 C74 C72 H15 CONECT C72 3 C73 C71 H16 CONECT C71 3 C72 C70 H17 CONECT C70 3 C69 C71 H18 CONECT C65 3 C66 C64 H19 CONECT C64 3 C63 C65 H20 CONECT O61 1 S60 CONECT O56 2 N55 C57 CONECT C57 4 O56 C59 C58 H21 CONECT C59 4 C57 H22 H23 H24 CONECT C58 4 C57 H25 H26 H27 CONECT C51 4 C54 C50 H28 H29 CONECT C50 4 C51 N49 H30 H31 CONECT N49 3 C50 C48 H32 CONECT C48 3 N49 O53 C47 CONECT O53 1 C48 CONECT C47 4 C48 C46 H33 H34 CONECT C46 4 C47 C45 H35 H36 CONECT C45 4 C46 N44 H37 H38 CONECT N44 3 C45 C43 H39 CONECT C43 3 N44 O52 C39 CONECT O52 1 C43 CONECT C39 3 C43 C38 C40 CONECT C38 3 C39 C37 H40 CONECT C40 3 C39 C41 H41 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C37 H43 CONECT C37 3 C38 C42 C34 CONECT C34 3 C37 O35 N33 CONECT O35 1 C34 CONECT N33 3 C34 C32 H44 CONECT C32 4 N33 C31 H45 H46 CONECT C31 4 C32 C30 H47 H48 CONECT C30 4 C31 C29 H49 H50 CONECT C29 3 C30 O36 N28 CONECT O36 1 C29 CONECT N28 3 C29 C27 H51 CONECT C27 4 N28 C26 H52 H53 CONECT C26 4 C27 C20 H54 H55 CONECT C20 4 N16 C26 C21 H56 CONECT C21 3 C20 O25 N22 CONECT O25 1 C21 CONECT N22 3 C21 O23 H57 CONECT O23 2 N22 H58 CONECT O17 2 N16 C19 CONECT C19 4 O17 C24 C23 H59 CONECT C24 4 C19 H60 H61 H62 CONECT C23 4 C19 H63 H64 H65 CONECT S1 4 C2 N16 O14 O15 CONECT O14 1 S1 CONECT O15 1 S1 CONECT C10 3 C9 C11 H66 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 N76 CONECT H10 1 O77 CONECT H11 1 C54 CONECT H12 1 C68 CONECT H13 1 C67 CONECT H14 1 C74 CONECT H15 1 C73 CONECT H16 1 C72 CONECT H17 1 C71 CONECT H18 1 C70 CONECT H19 1 C65 CONECT H20 1 C64 CONECT H21 1 C57 CONECT H22 1 C59 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C58 CONECT H26 1 C58 CONECT H27 1 C58 CONECT H28 1 C51 CONECT H29 1 C51 CONECT H30 1 C50 CONECT H31 1 C50 CONECT H32 1 N49 CONECT H33 1 C47 CONECT H34 1 C47 CONECT H35 1 C46 CONECT H36 1 C46 CONECT H37 1 C45 CONECT H38 1 C45 CONECT H39 1 N44 CONECT H40 1 C38 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 N33 CONECT H45 1 C32 CONECT H46 1 C32 CONECT H47 1 C31 CONECT H48 1 C31 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N28 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C26 CONECT H55 1 C26 CONECT H56 1 C20 CONECT H57 1 N22 CONECT H58 1 O23 CONECT H59 1 C19 CONECT H60 1 C24 CONECT H61 1 C24 CONECT H62 1 C24 CONECT H63 1 C23 CONECT H64 1 C23 CONECT H65 1 C23 CONECT H66 1 C10 END HET 0Y3 144 HETNAM 0Y3 N,N'-bis(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-y HETNAM 2 0Y3 loxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobut HETNAM 3 0Y3 yl)benzene-1,3-dicarboxamide FORMUL 0Y3 C54 H66 N8 O14 S2 RESIDUE 0Y4 49 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H4 CONECT C7 3 C2 C6 N8 CONECT C9 3 C11 N8 O10 CONECT C11 4 C9 H5 H6 H7 CONECT C13 3 C14 N18 N12 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 N24 CONECT N18 2 C13 C17 CONECT C19 3 C20 C22 C17 CONECT C20 3 C19 N21 H9 CONECT C22 2 C19 N23 CONECT N23 1 C22 CONECT N29 2 C25 C28 CONECT C30 4 N27 H10 H11 H12 CONECT C4 3 C3 C5 H13 CONECT C5 3 C4 C6 N12 CONECT C6 3 C7 C5 H14 CONECT N8 3 C7 C9 H15 CONECT O10 1 C9 CONECT N12 3 C13 C5 H16 CONECT N16 3 C15 C17 N21 CONECT C17 3 N18 C19 N16 CONECT N21 2 C20 N16 CONECT N24 3 C15 C25 H17 CONECT C25 3 N29 N24 C26 CONECT C26 3 C25 N27 H18 CONECT N27 3 C30 C26 C28 CONECT C28 3 N29 N27 H19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C20 CONECT H10 1 C30 CONECT H11 1 C30 CONECT H12 1 C30 CONECT H13 1 C4 CONECT H14 1 C6 CONECT H15 1 N8 CONECT H16 1 N12 CONECT H17 1 N24 CONECT H18 1 C26 CONECT H19 1 C28 END HET 0Y4 49 HETNAM 0Y4 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyra HETNAM 2 0Y4 zolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetami HETNAM 3 0Y4 de FORMUL 0Y4 C20 H19 N9 O1 RESIDUE 0Y5 60 CONECT C26 3 C27 C25 H1 CONECT C19 3 C18 C20 H2 CONECT C27 3 C26 C28 H3 CONECT C18 3 C19 C17 H4 CONECT C25 3 C26 C24 H5 CONECT C22 3 C17 C21 H6 CONECT C29 3 C28 C24 H7 CONECT C20 3 C19 C21 C34 CONECT C17 3 C18 C22 C16 CONECT C28 3 C27 C29 C30 CONECT C24 3 C25 C29 O23 CONECT C21 3 C22 C20 O23 CONECT C3 3 C2 N4 H8 CONECT C2 3 C3 C8 C1 CONECT C8 3 C2 N7 O9 CONECT C5 3 N7 N4 O6 CONECT C34 3 C20 O35 O36 CONECT C12 4 C11 C13 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C13 4 C12 N14 H13 H14 CONECT C15 4 C10 N14 H15 H16 CONECT C10 4 C11 C15 N4 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C16 4 C17 N14 H21 H22 CONECT C30 4 C28 F31 F32 F33 CONECT N7 3 C8 C5 H23 CONECT N4 3 C3 C5 C10 CONECT N14 3 C13 C15 C16 CONECT O9 1 C8 CONECT O6 1 C5 CONECT O35 2 C34 H25 CONECT O36 1 C34 CONECT O23 2 C24 C21 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H1 1 C26 CONECT H2 1 C19 CONECT H3 1 C27 CONECT H4 1 C18 CONECT H5 1 C25 CONECT H6 1 C22 CONECT H7 1 C29 CONECT H8 1 C3 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C10 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 N7 CONECT H25 1 O35 END HET 0Y5 60 HETNAM 0Y5 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2 HETNAM 2 0Y5 H)-yl)piperidin-1-yl]methyl}-2-[3-(trifluoromethyl)phen HETNAM 3 0Y5 oxy]benzoic acid FORMUL 0Y5 C25 H24 F3 N3 O5 RESIDUE 0Y7 55 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C4 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 H2 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C16 H5 CONECT N1 3 C7 C8 C11 CONECT C8 4 N1 C9 C10 H6 CONECT C9 4 C8 O4 H7 H8 CONECT O4 2 C9 H9 CONECT C11 3 N1 O1 C12 CONECT O1 1 C11 CONECT C12 4 C11 C13 C15 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 3 C13 O2 O3 CONECT O2 2 C14 H13 CONECT O3 1 C14 CONECT C15 4 C12 C16 H14 H15 CONECT C16 4 C7 C15 C17 H16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C17 C21 H20 CONECT C10 4 C8 C23 H21 H22 CONECT C23 4 C10 H23 H24 H25 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 O4 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 O2 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C22 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C23 END HET 0Y7 55 HETNAM 0Y7 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2 HETNAM 2 0Y7 S)-1-hydroxybutan-2-yl]-2-oxopiperidin-3-yl}acetic acid FORMUL 0Y7 C23 H25 Cl2 N1 O4 RESIDUE 0Y8 33 CONECT C1 3 N2 C3 H1 CONECT N2 2 C1 C4 CONECT C3 3 C1 C5 H13 CONECT C4 3 N2 C6 O12 CONECT C5 3 C3 C6 C10 CONECT C6 3 C4 C5 C8 CONECT C7 3 C8 C9 BR1 CONECT C8 3 C6 C7 H3 CONECT C9 3 C7 C10 H4 CONECT C10 3 C5 C9 H5 CONECT BR1 1 C7 CONECT O12 2 C4 C13 CONECT C13 4 O12 C14 C17 H6 CONECT C14 4 C13 CA H7 H8 CONECT CA 4 C14 N C HA CONECT N 3 CA C17 H CONECT C17 4 C13 N H10 H11 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H13 1 C3 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT HA 1 CA CONECT H10 1 C17 CONECT H11 1 C17 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0Y8 33 HETNAM 0Y8 (4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-L-proline FORMUL 0Y8 C14 H13 Br N2 O3 RESIDUE 0Y9 18 CONECT N 3 CA H H2 CONECT CA 4 N C22 C23 C CONECT C22 4 CA C23 C24 H13 CONECT C23 4 CA C22 H14 H15 CONECT C24 3 C22 C25 H16 CONECT C25 3 C24 H17 H18 CONECT C 3 CA O OXT CONECT O 1 C CONECT H 1 N CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 0Y9 18 HETNAM 0Y9 (1R,2S)-1-amino-2-ethenylcyclopropanecarboxylic acid FORMUL 0Y9 C6 H9 N O2 RESIDUE 0YA 14 CONECT N28 3 S29 H19 H2 CONECT S29 4 N28 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 4 S29 C33 C34 H20 CONECT C33 4 C32 C34 H21 H22 CONECT C34 4 C32 C33 H23 H24 CONECT H19 1 N28 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C34 CONECT H24 1 C34 CONECT H2 1 N28 END HET 0YA 14 HETNAM 0YA cyclopropanesulfonamide FORMUL 0YA C3 H7 N O2 S RESIDUE 0YB 72 CONECT C31 3 C30 C32 H1 CONECT C24 3 C23 C25 H2 CONECT C23 3 C24 C22 H3 CONECT C30 3 C31 C29 H4 CONECT C32 3 C31 C33 H5 CONECT C27 3 C22 C26 H6 CONECT C34 3 C29 C33 H7 CONECT C25 3 C24 C26 C36 CONECT C22 3 C23 C27 C16 CONECT C29 3 C30 C34 O28 CONECT C26 3 C27 C25 O28 CONECT C33 3 C32 C34 BR3 CONECT C3 3 C2 N4 H8 CONECT C2 3 C3 C8 C1 CONECT C8 3 C2 N7 O9 CONECT C5 3 N7 N4 O6 CONECT C36 3 C25 O37 O38 CONECT C12 4 C11 C13 H9 H10 CONECT C11 4 C12 C10 H11 H12 CONECT C13 4 C12 N14 H13 H14 CONECT C15 4 C10 N14 H15 H16 CONECT C10 4 C11 C15 N4 H17 CONECT C1 4 C2 H18 H19 H20 CONECT C19 4 C18 H21 H22 H23 CONECT C20 4 C18 H24 H25 H26 CONECT C21 4 C18 H27 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C16 4 C22 C17 N14 H32 CONECT C18 4 C19 C20 C21 C17 CONECT N7 3 C8 C5 H33 CONECT N4 3 C3 C5 C10 CONECT N14 3 C13 C15 C16 CONECT O9 1 C8 CONECT O6 1 C5 CONECT O37 1 C36 CONECT O38 2 C36 H35 CONECT O28 2 C29 C26 CONECT BR3 1 C33 CONECT H1 1 C31 CONECT H2 1 C24 CONECT H3 1 C23 CONECT H4 1 C30 CONECT H5 1 C32 CONECT H6 1 C27 CONECT H7 1 C34 CONECT H8 1 C3 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C10 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C21 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C16 CONECT H33 1 N7 CONECT H35 1 O38 END HET 0YB 72 HETNAM 0YB 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-me HETNAM 2 0YB thyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin- HETNAM 3 0YB 1-yl]butyl}benzoic acid FORMUL 0YB C29 H34 Br1 N3 O5 RESIDUE 0YC 16 CONECT N16 3 C17 H13 H2 CONECT C17 4 N16 C18 H14 H15 CONECT C18 3 C17 C22 C26 CONECT C22 3 C18 N23 H22 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C18 C25 H25 CONECT H13 1 N16 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H2 1 N16 END HET 0YC 16 HETNAM 0YC 1-(pyridin-3-yl)methanamine FORMUL 0YC C6 H8 N2 RESIDUE 0YD 37 CONECT C1 4 C2 C12 H1 H2 CONECT CL1 1 C20 CONECT C2 4 C1 C3 H4 H5 CONECT O2 1 C12 CONECT C3 3 C2 C4 O12 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 N12 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 H9 CONECT C9 3 C8 C10 C18 CONECT C10 3 C9 C11 H12 CONECT C11 3 C6 C10 H13 CONECT C12 3 C1 O2 OXT CONECT N12 2 C5 O12 CONECT O12 2 C3 N12 CONECT C18 3 C9 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 CL1 C19 C21 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 H21 CONECT C23 3 C18 C22 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H7 1 C4 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C23 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 0YD 37 HETNAM 0YD 3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic HETNAM 2 0YD acid FORMUL 0YD C18 H14 Cl1 N1 O3 RESIDUE 0YE 27 CONECT O2 1 C11 CONECT N3 2 O5 C16 CONECT O5 2 N3 C27 CONECT C11 3 O2 C12 OXT CONECT C12 4 C11 C13 H16 H17 CONECT C13 4 C12 C27 H18 H19 CONECT C14 3 C16 C27 H20 CONECT C16 3 N3 C14 C21 CONECT C21 3 C16 C22 C26 CONECT C22 3 C21 C23 H21 CONECT C23 3 C22 C24 H22 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C21 C25 H25 CONECT C27 3 O5 C13 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C26 CONECT OXT 2 C11 HXT CONECT HXT 1 OXT END HET 0YE 27 HETNAM 0YE 3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid FORMUL 0YE C12 H11 N1 O3 RESIDUE 0YF 31 CONECT C1 4 C2 C14 H1 H2 CONECT C2 3 C1 O2 OXT CONECT O2 1 C2 CONECT C14 4 C1 C18 H16 H17 CONECT C15 3 C16 C18 H18 CONECT C16 3 C15 C17 H19 CONECT C17 3 C16 C19 C30 CONECT C18 3 C14 C15 C31 CONECT C19 3 C17 C20 C23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C27 H21 CONECT C22 3 C23 C27 H22 CONECT C23 3 C19 C22 H23 CONECT C27 3 C21 C22 H24 CONECT C30 3 C17 C31 H25 CONECT C31 3 C18 C30 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C27 CONECT H25 1 C30 CONECT H26 1 C31 CONECT OXT 2 C2 HXT CONECT HXT 1 OXT END HET 0YF 31 HETNAM 0YF 3-(biphenyl-4-yl)propanoic acid FORMUL 0YF C15 H14 O2 RESIDUE 0YG 29 CONECT C3 3 O3 CA3 OXT CONECT O3 1 C3 CONECT C2 3 O2 N3 CA2 CONECT N2 3 CA2 HN2 HN2A CONECT O2 1 C2 CONECT N3 3 C2 CA3 HN3 CONECT OH 2 CZ HOH CONECT CZ 3 OH CE1 CE2 CONECT CA2 3 C2 N2 CB2 CONECT CA3 4 C3 N3 HA31 HA32 CONECT CB2 3 CA2 CG2 HB2 CONECT CD1 3 CE1 CG2 HD1 CONECT CD2 3 CE2 CG2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT CG2 3 CB2 CD1 CD2 CONECT OXT 2 C3 HXT CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HOH 1 OH CONECT HA31 1 CA3 CONECT HA32 1 CA3 CONECT HB2 1 CB2 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET 0YG 29 HETNAM 0YG N-[(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoyl]glycine FORMUL 0YG C11 H12 N2 O4 RESIDUE 0YH 64 CONECT C1 4 C16 H1 H2 H3 CONECT C2 4 C17 H4 H5 H6 CONECT C3 4 C26 H7 H8 H9 CONECT C4 4 C26 H10 H11 H12 CONECT C5 4 C26 H13 H14 H15 CONECT C6 4 O34 H16 H17 H18 CONECT C7 3 C9 C16 H19 CONECT C8 3 C10 C16 H20 CONECT C9 3 C7 C18 H21 CONECT C10 3 C8 C18 H22 CONECT C11 3 C12 C19 H23 CONECT C12 3 C11 C20 H24 CONECT C13 3 C17 C19 H25 CONECT C14 3 C21 C23 H26 CONECT C15 3 C22 C24 H27 CONECT C16 3 C1 C7 C8 CONECT C17 3 C2 C13 C20 CONECT C18 3 C9 C10 N32 CONECT C19 3 C11 C13 O34 CONECT C20 3 C12 C17 C21 CONECT C21 3 C14 C20 N28 CONECT C22 3 C15 C26 N29 CONECT C23 3 C14 N27 N30 CONECT C24 3 C15 N31 N32 CONECT C25 3 N30 N31 O33 CONECT C26 4 C3 C4 C5 C22 CONECT N27 3 C23 N28 H28 CONECT N28 2 C21 N27 CONECT N29 2 C22 N32 CONECT N30 3 C23 C25 H29 CONECT N31 3 C24 C25 H30 CONECT N32 3 C18 C24 N29 CONECT O33 1 C25 CONECT O34 2 C6 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 N27 CONECT H29 1 N30 CONECT H30 1 N31 END HET 0YH 64 HETNAM 0YH 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[ HETNAM 2 0YH 3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 0YH C26 H30 N6 O2 RESIDUE 0YI 29 CONECT C3 3 C2 N10 N4 CONECT C5 3 C6 N4 H1 CONECT C11 4 C12 N10 H2 H3 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 CL1 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 C17 H6 CONECT N9 3 C7 H7 H8 CONECT C17 3 C12 C16 H9 CONECT C2 3 C3 C7 N1 CONECT C6 3 C5 N1 H10 CONECT C7 3 N9 C2 O8 CONECT N1 2 C2 C6 CONECT N10 3 C3 C11 H11 CONECT N4 2 C3 C5 CONECT O8 1 C7 CONECT CL1 1 C13 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 N9 CONECT H8 1 N9 CONECT H9 1 C17 CONECT H10 1 C6 CONECT H11 1 N10 END HET 0YI 29 HETNAM 0YI 3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide FORMUL 0YI C12 H11 Cl1 N4 O1 RESIDUE 0YJ 67 CONECT C1 4 C16 H1 H2 H3 CONECT C2 4 C24 H4 H5 H6 CONECT C3 4 C24 H7 H8 H9 CONECT C4 4 C27 H10 H11 H12 CONECT C5 4 C27 H13 H14 H15 CONECT C6 4 C27 H16 H17 H18 CONECT C7 3 C8 C9 H19 CONECT C8 3 C7 C18 H20 CONECT C9 3 C7 C19 H21 CONECT C10 3 C12 C16 H22 CONECT C11 3 C13 C16 H23 CONECT C12 3 C10 C17 H24 CONECT C13 3 C11 C17 H25 CONECT C14 3 C18 C20 H26 CONECT C15 3 C21 C22 H27 CONECT C16 3 C1 C10 C11 CONECT C17 3 C12 C13 N33 CONECT C18 3 C8 C14 C23 CONECT C19 3 C9 C23 N30 CONECT C20 3 C14 C25 N28 CONECT C21 3 C15 C27 N29 CONECT C22 3 C15 N31 N33 CONECT C23 3 C18 C19 N28 CONECT C24 4 C2 C3 N32 H28 CONECT C25 3 C20 N32 O34 CONECT C26 3 N30 N31 O35 CONECT C27 4 C4 C5 C6 C21 CONECT N28 3 C20 C23 H29 CONECT N29 2 C21 N33 CONECT N30 3 C19 C26 H30 CONECT N31 3 C22 C26 H31 CONECT N32 3 C24 C25 H32 CONECT N33 3 C17 C22 N29 CONECT O34 1 C25 CONECT O35 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 C11 CONECT H24 1 C12 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C24 CONECT H29 1 N28 CONECT H30 1 N30 CONECT H31 1 N31 CONECT H32 1 N32 END HET 0YJ 67 HETNAM 0YJ 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]ca HETNAM 2 0YJ rbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide FORMUL 0YJ C27 H32 N6 O2 RESIDUE 0YK 49 CONECT C4 3 C6 C2 H1 CONECT C5 3 C8 C1 C2 CONECT C6 3 C4 C3 O25 CONECT C7 3 C9 N22 H2 CONECT C8 3 C5 C10 N20 CONECT C10 3 C8 N21 N22 CONECT C13 4 C15 C11 H3 H4 CONECT C15 4 C13 C18 H5 H6 CONECT C17 4 C16 S26 H7 H8 CONECT C1 3 C5 C3 H9 CONECT C2 3 C4 C5 H10 CONECT C3 3 C6 C1 H11 CONECT C9 3 C7 C19 N20 CONECT C11 4 C13 C12 H12 H13 CONECT C12 4 C11 C14 H14 H15 CONECT C14 4 C12 C18 H16 H17 CONECT C16 4 C17 N22 H18 H19 CONECT C18 4 C15 C14 O25 H20 CONECT C19 4 C9 H21 H22 H23 CONECT N20 2 C8 C9 CONECT N21 2 C10 S26 CONECT N22 3 C7 C10 C16 CONECT O23 1 S26 CONECT O24 1 S26 CONECT O25 2 C6 C18 CONECT S26 4 C17 N21 O23 O24 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C19 END HET 0YK 49 HETNAM 0YK 7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4} HETNAM 2 0YK ,5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-diox HETNAM 3 0YK ide FORMUL 0YK C19 H23 N3 O3 S1 RESIDUE 0YL 54 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 OXT CONECT C17 4 C25 C16 C18 H10 CONECT C16 4 C17 C15 H8 H9 CONECT C14 3 C13 C15 H7 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H17 CONECT C10 3 C11 C7 H18 CONECT C7 3 C10 C8 C6 CONECT C8 3 C7 C9 H5 CONECT C9 3 C12 C8 H6 CONECT C15 3 O1 C16 C14 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 H1 CONECT C3 3 C1 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C7 C2 C5 CONECT C18 4 C17 P1 H12 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H31 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT H10 1 C17 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H7 1 C14 CONECT H17 1 C11 CONECT H18 1 C10 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H12 1 C18 CONECT H11 1 C18 CONECT H31 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 0YL 54 HETNAM 0YL (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-( HETNAM 2 0YL 3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoi HETNAM 3 0YL c acid FORMUL 0YL C25 H20 Br1 Cl1 N1 O5 P1 RESIDUE 0YN 35 CONECT C2A 4 C2' H1 H2 H3 CONECT C35 4 C5' C3 H4 H5 CONECT C2 3 S1 C3 H6 CONECT S1 2 C2 C5 CONECT C5 3 S1 C4 C5A CONECT C4 3 C5 C4A C3 CONECT C4A 4 C4 H7 H8 H9 CONECT C5A 4 C5 C5B H10 H11 CONECT C5B 4 C5A O5G H12 H13 CONECT O5G 2 C5B H14 CONECT N1' 2 C2' C6' CONECT C2' 3 C2A N1' N3' CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H15 H16 CONECT C5' 3 C35 C4' C6' CONECT C6' 3 N1' C5' H17 CONECT C3 3 C35 C2 C4 CONECT H1 1 C2A CONECT H2 1 C2A CONECT H3 1 C2A CONECT H4 1 C35 CONECT H5 1 C35 CONECT H6 1 C2 CONECT H7 1 C4A CONECT H8 1 C4A CONECT H9 1 C4A CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O5G CONECT H15 1 N4' CONECT H16 1 N4' CONECT H17 1 C6' END HET 0YN 35 HETNAM 0YN 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylt HETNAM 2 0YN hiophen-2-yl}ethanol FORMUL 0YN C13 H17 N3 O1 S1 RESIDUE 0YO 45 CONECT C1 3 N2 N1 C5 CONECT C2 3 C3 N1 H1 CONECT C3 3 C2 C4 O2 CONECT C7 3 C8 C5 H2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 N3 CONECT C10 3 C9 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C8 C12 H6 CONECT C14 3 C15 N4 C4 CONECT C15 3 C14 C17 H7 CONECT C16 3 C20 C17 N4 CONECT C19 4 C20 N5 H8 H16 CONECT C20 4 C16 C19 H9 H10 CONECT C21 4 O2 H11 H12 H13 CONECT C17 3 C15 C16 C18 CONECT C18 3 C17 O1 N5 CONECT O1 1 C18 CONECT N5 3 C19 C18 H17 CONECT N4 3 C14 C16 H14 CONECT C4 3 C3 C14 N2 CONECT N2 2 C1 C4 CONECT N1 2 C1 C2 CONECT C5 3 C1 C7 C6 CONECT N3 2 C9 C6 CONECT C6 3 C5 N3 H15 CONECT O2 2 C3 C21 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 N4 CONECT H15 1 C6 CONECT H16 1 C19 CONECT H17 1 N5 END HET 0YO 45 HETNAM 0YO 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-t HETNAM 2 0YO etrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 0YO C21 H17 N5 O2 RESIDUE 0YP 53 CONECT C1 3 N1 O1 C16 CONECT N1 3 C1 C2 H1 CONECT O1 1 C1 CONECT C2 3 N1 C3 C9 CONECT N2 3 C3 C4 C8 CONECT O2 1 C3 CONECT C3 3 C2 N2 O2 CONECT C4 4 N2 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 N2 C7 H11 H12 CONECT C9 3 C2 C10 BR1 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 O03 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C13 C15 H16 CONECT C15 3 C10 C14 H17 CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H18 CONECT C18 3 C17 C19 H19 CONECT C19 3 C18 C20 N01 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N01 3 C19 O01 O02 CONECT O01 1 N01 CONECT C02 4 O03 H01 H04 H05 CONECT O02 1 N01 CONECT O03 2 C11 C02 CONECT BR1 1 C9 CONECT H1 1 N1 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H01 1 C02 CONECT H04 1 C02 CONECT H05 1 C02 END HET 0YP 53 HETNAM 0YP N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin- HETNAM 2 0YP 1-yl)prop-1-en-2-yl]-4-nitrobenzamide FORMUL 0YP C22 H22 Br1 N3 O5 RESIDUE 0YQ 56 CONECT O33 1 C31 CONECT C31 3 O33 O32 C30 CONECT O32 2 C31 H1 CONECT C30 4 C31 N25 H2 H3 CONECT N25 3 C30 C26 C23 CONECT C26 4 N25 C27 H5 H6 CONECT C27 3 C26 O29 O28 CONECT O29 1 C27 CONECT O28 2 C27 H7 CONECT C23 4 N25 C22 H8 H9 CONECT C22 3 C23 O24 N21 CONECT O24 1 C22 CONECT N21 3 C22 C20 H10 CONECT C20 4 N21 C19 H11 H12 CONECT C19 4 C20 N17 H13 H14 CONECT N17 3 C19 C16 H15 CONECT C16 3 N17 O18 C12 CONECT O18 1 C16 CONECT C12 4 C16 C11 O13 H16 CONECT C11 4 C12 O15 C10 H17 CONECT O15 2 C11 H18 CONECT C10 4 C11 O14 C9 H19 CONECT O14 2 C10 H20 CONECT O13 2 C12 C9 CONECT C9 4 C10 O13 N5 H21 CONECT N5 3 C9 C6 C4 CONECT C6 3 N5 C1 H22 CONECT C1 3 C6 C2 H23 CONECT C4 3 N5 O8 N3 CONECT O8 1 C4 CONECT N3 3 C4 C2 H24 CONECT C2 3 C1 N3 O7 CONECT O7 1 C2 CONECT H1 1 O32 CONECT H2 1 C30 CONECT H3 1 C30 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 O28 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 N21 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 N17 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O15 CONECT H19 1 C10 CONECT H20 1 O14 CONECT H21 1 C9 CONECT H22 1 C6 CONECT H23 1 C1 CONECT H24 1 N3 END HET 0YQ 56 HETNAM 0YQ 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydrop HETNAM 2 0YQ yrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ca HETNAM 3 0YQ rbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic aci HETNAM 4 0YQ d (non-preferred name) FORMUL 0YQ C17 H23 N5 O11 RESIDUE 0YR 23 CONECT CAG 4 CAJ OAB H1 H2 CONECT NAH 3 CAI OAC H3 CONECT CAI 3 NAH CAK OAA CONECT CAJ 4 CAG CAL OAD H4 CONECT CAK 4 CAI CAL OAE H5 CONECT CAL 4 CAJ CAK OAF H6 CONECT OAB 2 CAG H7 CONECT OAD 2 CAJ H8 CONECT OAF 2 CAL H9 CONECT OAE 2 CAK H10 CONECT OAA 1 CAI CONECT OAC 2 NAH H11 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 NAH CONECT H4 1 CAJ CONECT H5 1 CAK CONECT H6 1 CAL CONECT H7 1 OAB CONECT H8 1 OAD CONECT H9 1 OAF CONECT H10 1 OAE CONECT H11 1 OAC END HET 0YR 23 HETSYN 0YR D-ribonohydroxamate HETNAM 0YR (2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide FORMUL 0YR C5 H11 N1 O6 RESIDUE 0YS 53 CONECT O7 1 C17 CONECT C17 3 O7 O8 C9 CONECT O8 2 C17 H1 CONECT C9 4 C17 N1 C8 H2 CONECT N1 3 C9 C10 H3 CONECT C10 3 N1 C11 O5 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H4 CONECT C15 3 C16 CL1 C14 CONECT CL1 1 C15 CONECT C14 3 C15 O6 C13 CONECT O6 2 C14 H5 CONECT C13 3 C14 CL C12 CONECT CL 1 C13 CONECT C12 3 C11 C13 H6 CONECT O5 1 C10 CONECT C8 4 C9 C7 H7 H8 CONECT C7 4 C8 C6 N2 H9 CONECT C6 4 C7 C5 H10 H11 CONECT C5 4 C6 C3 H12 H13 CONECT N2 3 C7 C3 H14 CONECT C3 4 C5 N2 C4 C2 CONECT C4 3 C3 O4 O3 CONECT O4 2 C4 H16 CONECT O3 1 C4 CONECT C2 4 C3 O2 C H17 CONECT O2 2 C2 H18 CONECT C 4 C2 N C1 H19 CONECT N 3 C H20 H21 CONECT C1 3 C O O1 CONECT O 2 C1 H23 CONECT O1 1 C1 CONECT H1 1 O8 CONECT H2 1 C9 CONECT H3 1 N1 CONECT H4 1 C16 CONECT H5 1 O6 CONECT H6 1 C12 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 N2 CONECT H16 1 O4 CONECT H17 1 C2 CONECT H18 1 O2 CONECT H19 1 C CONECT H20 1 N CONECT H21 1 N CONECT H23 1 O END HET 0YS 53 HETSYN 0YS (-)-kaitocephalin HETNAM 0YS (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2 HETNAM 2 0YS S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]et HETNAM 3 0YS hyl}-L-proline FORMUL 0YS C18 H21 Cl2 N3 O9 RESIDUE 0YT 30 CONECT C1 4 C2 S5 O1 H1 CONECT C2 4 C1 N2 C3 H3 CONECT N2 3 C2 C7 H4 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H5 H6 H7 CONECT C3 4 C2 O3 C4 H8 CONECT O3 2 C3 H9 CONECT C4 4 C3 O4 C5 H10 CONECT O4 2 C4 H11 CONECT C5 4 C4 C6 S5 H12 CONECT C6 4 C5 O6 H13 H14 CONECT O6 2 C6 H15 CONECT S5 2 C1 C5 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C4 CONECT H11 1 O4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 O6 CONECT O1 2 C1 H2 CONECT H1 1 C1 CONECT H2 1 O1 END HET 0YT 30 HETSYN 0YT 2-(acetylamino)-2-deoxy-5-thio-beta-D-glucopyranose; 2- HETSYN 2 0YT acetamido-2-deoxy-5-thio-beta-D-glucose; 2-acetamido-2- HETSYN 3 0YT deoxy-5-thio-D-glucose; 2-acetamido-2-deoxy-5-thio-gluc HETSYN 4 0YT ose HETNAM 0YT 2-acetamido-2-deoxy-5-thio-beta-D-glucopyranose FORMUL 0YT C8 H15 N O5 S RESIDUE 0YU 58 CONECT NAU 3 CAQ CBC H1 CONECT CAQ 3 NAU CAS H2 CONECT CAS 3 CAQ NAY H3 CONECT NAY 2 CAS CBC CONECT CBC 3 NAU NAY CBG CONECT CBG 3 CBC CAL CAK CONECT CAL 3 CBG CAH H5 CONECT CAH 3 CAL CBE H6 CONECT CAK 3 CBG CAG H7 CONECT CAG 3 CAK CBE H8 CONECT CBE 3 CAH CAG NAW CONECT NAW 3 CBE CBA H9 CONECT CBA 3 NAW OAB CBI CONECT OAB 1 CBA CONECT CBI 3 CBA CBJ CAN CONECT CBJ 3 CBI CAO NBK CONECT CAO 3 CBJ CBH H10 CONECT NBK 3 CBJ OAD OAC CONECT OAD 1 NBK CONECT OAC 1 NBK CONECT CAN 3 CBI CAM H11 CONECT CAM 3 CAN CBH H12 CONECT CBH 3 CAO CAM CAZ CONECT CAZ 3 CBH OAA NAV CONECT OAA 1 CAZ CONECT NAV 3 CAZ CBD H13 CONECT CBD 3 NAV CAF CAE CONECT CAF 3 CBD CAJ H14 CONECT CAJ 3 CAF CBF H15 CONECT CAE 3 CBD CAI H16 CONECT CAI 3 CAE CBF H17 CONECT CBF 3 CAJ CAI CBB CONECT CBB 3 CBF NAX NAT CONECT NAX 2 CBB CAR CONECT CAR 4 NAX CAP H21 H22 CONECT CAP 4 CAR NAT H23 H24 CONECT NAT 3 CBB CAP H25 CONECT H1 1 NAU CONECT H2 1 CAQ CONECT H3 1 CAS CONECT H5 1 CAL CONECT H6 1 CAH CONECT H7 1 CAK CONECT H8 1 CAG CONECT H9 1 NAW CONECT H10 1 CAO CONECT H11 1 CAN CONECT H12 1 CAM CONECT H13 1 NAV CONECT H14 1 CAF CONECT H15 1 CAJ CONECT H16 1 CAE CONECT H17 1 CAI CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 NAT END HET 0YU 58 HETNAM 0YU N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-( HETNAM 2 0YU 1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxami HETNAM 3 0YU de FORMUL 0YU C26 H21 N7 O4 RESIDUE 0YV 52 CONECT NAA 3 CAS H1 H2 CONECT CAS 4 NAA CAU H4 H5 CONECT CAU 4 CAS CBC H6 H7 CONECT CBC 3 CAU CAQ CAN CONECT CAQ 3 CBC CBA H8 CONECT CAN 3 CBC CAW H9 CONECT CAW 3 CAN BRC CAL CONECT BRC 1 CAW CONECT CAL 3 CAW CBA H10 CONECT CBA 3 CAQ CAL CAG CONECT CAG 2 CBA CAE CONECT CAE 2 CAG CAY CONECT CAY 3 CAE CAP CAJ CONECT CAP 3 CAY CAZ H11 CONECT CAJ 3 CAY CAI H12 CONECT CAI 3 CAJ CAK H13 CONECT CAK 3 CAI CAZ H14 CONECT CAZ 3 CAP CAK CAF CONECT CAF 2 CAZ CAH CONECT CAH 2 CAF CBB CONECT CBB 3 CAH CAR CAM CONECT CAR 3 CBB CBD H15 CONECT CAM 3 CBB CAX H16 CONECT CAX 3 CAM BRD CAO CONECT BRD 1 CAX CONECT CAO 3 CAX CBD H17 CONECT CBD 3 CAR CAO CAV CONECT CAV 4 CBD CAT H18 H19 CONECT CAT 4 CAV NAB H20 H21 CONECT NAB 3 CAT H22 H23 CONECT H1 1 NAA CONECT H2 1 NAA CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAQ CONECT H9 1 CAN CONECT H10 1 CAL CONECT H11 1 CAP CONECT H12 1 CAJ CONECT H13 1 CAI CONECT H14 1 CAK CONECT H15 1 CAR CONECT H16 1 CAM CONECT H17 1 CAO CONECT H18 1 CAV CONECT H19 1 CAV CONECT H20 1 CAT CONECT H21 1 CAT CONECT H22 1 NAB CONECT H23 1 NAB END HET 0YV 52 HETNAM 0YV 2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzen HETNAM 2 0YV e-3,1-diyl)]}diethanamine FORMUL 0YV C26 H22 Br2 N2 RESIDUE 0YW 62 CONECT OAB 1 CAY CONECT CAY 3 OAB OAE CBE CONECT OAE 2 CAY H1 CONECT CBE 3 CAY CAM CBD CONECT CAM 3 CBE CBC H2 CONECT CBC 3 CAM NBF CAJ CONECT NBF 3 CBC OAF OAD CONECT OAF 1 NBF CONECT OAD 1 NBF CONECT CAJ 3 CBC CAK H3 CONECT CAK 3 CAJ CBD H4 CONECT CBD 3 CBE CAK NAW CONECT NAW 3 CBD CAZ H5 CONECT CAZ 3 NAW OAC CBB CONECT OAC 1 CAZ CONECT CBB 3 CAZ CAL CAI CONECT CAL 3 CBB CBA H6 CONECT CAI 3 CBB CAG H7 CONECT CAG 3 CAI CAH H8 CONECT CAH 3 CAG CBA H9 CONECT CBA 3 CAL CAH OAX CONECT OAX 2 CBA CAV CONECT CAV 4 OAX CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAA H26 H27 CONECT CAA 4 CAN H28 H29 H30 CONECT H1 1 OAE CONECT H2 1 CAM CONECT H3 1 CAJ CONECT H4 1 CAK CONECT H5 1 NAW CONECT H6 1 CAL CONECT H7 1 CAI CONECT H8 1 CAG CONECT H9 1 CAH CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CAA END HET 0YW 62 HETNAM 0YW 2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid FORMUL 0YW C24 H30 N2 O6 RESIDUE 0YX 56 CONECT OAC 2 PBB H1 CONECT PBB 4 OAC OAD OAB CBA CONECT OAD 2 PBB H2 CONECT OAB 1 PBB CONECT CBA 3 PBB CAL CAZ CONECT CAL 3 CBA CAW H3 CONECT CAW 3 CAL BRE CAI CONECT BRE 1 CAW CONECT CAI 3 CAW CAJ H4 CONECT CAJ 3 CAI CAZ H5 CONECT CAZ 3 CBA CAJ OAV CONECT OAV 2 CAZ CAT CONECT CAT 4 OAV CAX H6 H7 CONECT CAX 3 CAT CAK CAG CONECT CAK 3 CAX CAY H8 CONECT CAG 3 CAX CAF H9 CONECT CAF 3 CAG CAH H10 CONECT CAH 3 CAF CAY H11 CONECT CAY 3 CAK CAH OAU CONECT OAU 2 CAY CAS CONECT CAS 4 OAU CAR H12 H13 CONECT CAR 4 CAS CAQ H14 H15 CONECT CAQ 4 CAR CAP H16 H17 CONECT CAP 4 CAQ CAO H18 H19 CONECT CAO 4 CAP CAN H20 H21 CONECT CAN 4 CAO CAM H22 H23 CONECT CAM 4 CAN CAA H24 H25 CONECT CAA 4 CAM H26 H27 H28 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAL CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAT CONECT H7 1 CAT CONECT H8 1 CAK CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAH CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAR CONECT H15 1 CAR CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAP CONECT H19 1 CAP CONECT H20 1 CAO CONECT H21 1 CAO CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA END HET 0YX 56 HETNAM 0YX (5-bromo-2-{[3-(octyloxy)benzyl]oxy}phenyl)phosphonic a HETNAM 2 0YX cid FORMUL 0YX C21 H28 Br1 O5 P1 RESIDUE 0YY 47 CONECT OAB 1 CAS CONECT CAS 3 OAB OAD CAU CONECT OAD 2 CAS H1 CONECT CAU 3 CAS OAE CAF CONECT OAE 2 CAU H2 CONECT CAF 3 CAU CAT H3 CONECT CAT 3 CAF OAC CAW CONECT OAC 1 CAT CONECT CAW 3 CAT CAJ CAI CONECT CAJ 3 CAW CAH H4 CONECT CAH 3 CAJ CAV H5 CONECT CAI 3 CAW CAG H6 CONECT CAG 3 CAI CAV H7 CONECT CAV 3 CAH CAG OAR CONECT OAR 2 CAV CAQ CONECT CAQ 4 OAR CAP H8 H9 CONECT CAP 4 CAQ CAO H10 H11 CONECT CAO 4 CAP CAN H12 H13 CONECT CAN 4 CAO CAM H14 H15 CONECT CAM 4 CAN CAL H16 H17 CONECT CAL 4 CAM CAK H18 H19 CONECT CAK 4 CAL CAA H20 H21 CONECT CAA 4 CAK H22 H23 H24 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAA END HET 0YY 47 HETNAM 0YY (2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic HETNAM 2 0YY acid FORMUL 0YY C18 H24 O5 RESIDUE 0YZ 53 CONECT OAB 1 CAU CONECT CAU 3 OAB OAD CAW CONECT OAD 2 CAU H1 CONECT CAW 3 CAU OAE CAF CONECT OAE 2 CAW H2 CONECT CAF 3 CAW CAV H3 CONECT CAV 3 CAF OAC CAY CONECT OAC 1 CAV CONECT CAY 3 CAV CAJ CAI CONECT CAJ 3 CAY CAX H4 CONECT CAI 3 CAY CAG H5 CONECT CAG 3 CAI CAH H6 CONECT CAH 3 CAG CAX H7 CONECT CAX 3 CAJ CAH OAT CONECT OAT 2 CAX CAS CONECT CAS 4 OAT CAR H8 H9 CONECT CAR 4 CAS CAQ H10 H11 CONECT CAQ 4 CAR CAP H12 H13 CONECT CAP 4 CAQ CAO H14 H15 CONECT CAO 4 CAP CAN H16 H17 CONECT CAN 4 CAO CAM H18 H19 CONECT CAM 4 CAN CAL H20 H21 CONECT CAL 4 CAM CAK H22 H23 CONECT CAK 4 CAL CAA H24 H25 CONECT CAA 4 CAK H26 H27 H28 CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAF CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAL CONECT H23 1 CAL CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAA CONECT H27 1 CAA CONECT H28 1 CAA END HET 0YZ 53 HETNAM 0YZ (2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic HETNAM 2 0YZ acid FORMUL 0YZ C20 H28 O5 RESIDUE 0Z0 52 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN1 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN1 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0Z0 52 HETSYN 0Z0 TFAP HETNAM 0Z0 N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethy HETNAM 2 0Z0 l)phenyl]-L-alaninamide FORMUL 0Z0 C21 H19 F6 N3 O3 RESIDUE 0Z1 64 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 CD1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 HG21 HG31 CONECT CD1 4 N1 CG1 HD21 HD31 CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z1 64 HETNAM 0Z1 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z1 lethyl)phenyl]-L-prolinamide FORMUL 0Z1 C22 H32 F3 N4 O3 1+ RESIDUE 0Z2 51 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N2 CONECT O2 1 C3 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT N2 3 C3 C11 HN1 CONECT C11 3 N2 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C7 4 C4 F11 F21 F31 CONECT F11 1 C7 CONECT F21 1 C7 CONECT F31 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN1 1 N2 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0Z2 51 HETSYN 0Z2 TFLA HETNAM 0Z2 N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phen HETNAM 2 0Z2 yl]-L-alaninamide FORMUL 0Z2 C18 H21 F6 N3 O3 RESIDUE 0Z3 70 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z3 70 HETNAM 0Z3 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z3 lethyl)phenyl]-L-phenylalaninamide FORMUL 0Z3 C26 H34 F3 N4 O3 1+ RESIDUE 0Z4 69 CONECT C1 3 C2 O N CONECT C2 4 C1 F1 F2 F3 CONECT O 1 C1 CONECT F1 1 C2 CONECT F2 1 C2 CONECT F3 1 C2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O1 N1 CONECT O1 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O2 N11 CONECT O2 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT C11 3 N11 C21 C6 CONECT N11 3 C3 C11 HN11 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 C1' CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT C1' 4 C4 C2' C3' H1' CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT C3' 4 C1' H3'1 H3'2 H3'3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN11 1 N11 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H3'3 1 C3' END HET 0Z4 69 HETNAM 0Z4 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methy HETNAM 2 0Z4 lethyl)phenyl]-L-leucinamide FORMUL 0Z4 C23 H36 F3 N4 O3 1+ RESIDUE 0Z6 71 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C1 CA2 H3 CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 4 CA2 O2 C3 H35 CONECT O2 2 C2 H36 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 4 CG2 NE HD22 HD3 CONECT NE 3 CD CZ2 HE CONECT CZ2 3 NE NH1 NH2 CONECT NH1 3 CZ2 HH11 HH12 CONECT NH2 3 CZ2 HH21 HH22 CONECT C3 4 C2 CL H11 H21 CONECT CL 1 C3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H3 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HD22 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C3 CONECT H21 1 C3 CONECT H35 1 C2 CONECT H36 1 O2 END HET 0Z6 71 HETSYN 0Z6 FFRCK HETNAM 0Z6 D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino HETNAM 2 0Z6 }-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide FORMUL 0Z6 C25 H36 Cl N6 O3 RESIDUE 0Z7 76 CONECT C1 4 C2 H1 H2 CL1 CONECT C2 4 C1 C21 O3 H4 CONECT C3 3 C13 O2 N3 CONECT N1 3 C4 C26 H5 CONECT C4 4 N1 C5 C6 H6 CONECT C5 3 C4 O1 N2 CONECT O1 1 C5 CONECT C6 4 C4 C7 H7 H8 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C10 H9 CONECT C9 3 C7 C11 H10 CONECT C10 3 C8 C12 H11 CONECT C11 3 C9 C12 H12 CONECT C12 3 C10 C11 H13 CONECT N2 3 C5 C13 H14 CONECT C13 4 C3 N2 C14 H15 CONECT O2 1 C3 CONECT C14 4 C13 C15 H16 H17 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C18 H18 CONECT C17 3 C15 C19 H19 CONECT C18 3 C16 C20 H20 CONECT C19 3 C17 C20 H21 CONECT C20 3 C18 C19 H22 CONECT N3 3 C3 C21 H23 CONECT C21 4 C2 N3 C22 H24 CONECT O3 2 C2 H25 CONECT C22 4 C21 C23 H26 H27 CONECT C23 4 C22 C24 H28 H29 CONECT C24 4 C23 N4 H30 H31 CONECT N4 3 C24 C25 H32 CONECT C25 3 N4 N5 N6 CONECT N5 3 C25 H33 H34 CONECT N6 3 C25 H35 H39 CONECT C26 3 N1 O4 C27 CONECT O4 1 C26 CONECT C27 4 C26 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 N1 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 N2 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 N3 CONECT H24 1 C21 CONECT H25 1 O3 CONECT H26 1 C22 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C24 CONECT H31 1 C24 CONECT H32 1 N4 CONECT H33 1 N5 CONECT H34 1 N5 CONECT H35 1 N6 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C27 CONECT CL1 1 C1 CONECT H39 1 N6 END HET 0Z7 76 HETNAM 0Z7 N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1- HETNAM 2 0Z7 chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide FORMUL 0Z7 C27 H38 Cl N6 O4 RESIDUE 0Z9 50 CONECT O4 2 C11 C10 CONECT O5 1 C10 CONECT C11 4 O4 C12 H19 H20 CONECT C12 3 C11 C15 C16 CONECT C13 3 C14 C17 H21 CONECT C14 3 C13 C15 H22 CONECT C15 3 C12 C14 H23 CONECT C16 3 C12 C17 H24 CONECT C17 3 C13 C16 H25 CONECT C10 3 O4 O5 N CONECT N 3 C10 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 HN1 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 HB1 HB21 HB31 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT N2 3 C1 OH HN2 CONECT OH 2 N2 HO CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HN2 1 N2 CONECT HO 1 OH END HET 0Z9 50 HETNAM 0Z9 N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamid HETNAM 2 0Z9 e FORMUL 0Z9 C17 H25 N3 O5 RESIDUE 0ZA 49 CONECT CL1 1 C6 CONECT C6 3 CL1 C5 C1 CONECT C5 3 C6 C4 H1 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C2 3 C3 C1 C7 CONECT C1 3 C6 C2 H3 CONECT C10 3 C3 N9 N13 CONECT N9 2 C10 C8 CONECT C8 4 N9 C11 C12 C7 CONECT C11 4 C8 H4 H5 H6 CONECT C12 4 C8 H7 H8 H9 CONECT C7 4 C2 C8 H10 H11 CONECT N13 3 C10 C14 H12 CONECT C14 4 N13 C25 C18 H13 CONECT C25 3 C14 N24 N27 CONECT N24 2 C25 C29 CONECT C29 3 N24 O28 O26 CONECT O28 1 C29 CONECT O26 2 C29 N27 CONECT N27 3 C25 O26 H14 CONECT C18 4 C14 C19 H15 H16 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H17 CONECT C23 3 C24 C22 H18 CONECT C22 3 C23 C21 H19 CONECT C21 3 C22 C20 H20 CONECT C20 3 C19 C21 H21 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 N27 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C22 CONECT H20 1 C21 CONECT H21 1 C20 END HET 0ZA 49 HETNAM 0ZA 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 0ZA n-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one FORMUL 0ZA C21 H21 Cl1 N4 O2 RESIDUE 0ZB 52 CONECT N 3 OH C1 HN CONECT OH 2 N HOH CONECT C1 3 N O1 CA CONECT O1 1 C1 CONECT CA 4 C1 CB C HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 OD1 OD2 CONECT OD1 1 CG1 CONECT OD2 2 CG1 HD2 CONECT N2 3 C2 C3 HN2 CONECT C3 4 N2 C11 H1 H2A CONECT C11 3 C3 C21 C6 CONECT C21 3 C11 C31 H2 CONECT C31 3 C21 C4 H3 CONECT C4 3 C31 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C11 C5 H6 CONECT HN 1 N CONECT HOH 1 OH CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD2 1 OD2 CONECT HN2 1 N2 CONECT H1 1 C3 CONECT H2A 1 C3 CONECT H2 1 C21 CONECT H3 1 C31 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 0ZB 52 HETNAM 0ZB N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentan HETNAM 2 0ZB oyl]-L-alpha-asparagine FORMUL 0ZB C18 H25 N3 O6 RESIDUE 0ZC 56 CONECT N 3 CA C2 H CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT C 3 CA O N1 CONECT O 1 C CONECT C2 3 N O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 O8 C5 CONECT O8 2 C4 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 O8 C6 H7 CONECT N1 3 C CA1 C9 CONECT CA1 4 N1 CB1 C1 HA1 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 3 CB1 CD21 CD11 CONECT CD21 3 CG1 CE2 CE3 CONECT CE2 3 CD21 NE1 CZ2 CONECT CE3 3 CD21 CZ3 HE3 CONECT CD11 3 CG1 NE1 C9 CONECT NE1 3 CE2 CD11 HNE CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT C9 4 N1 CD11 H91 H92 CONECT C1 3 CA1 O2 O1 CONECT O2 2 C1 HO2 CONECT O1 1 C1 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HE3 1 CE3 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO2 1 O2 END HET 0ZC 56 HETSYN 0ZC Furoyl-LeusycloTrp; Po1656 HETNAM 0ZC (3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrah HETNAM 2 0ZC ydro-1H-beta-carboline-3-carboxylic acid FORMUL 0ZC C23 H25 N3 O5 RESIDUE 0ZD 112 CONECT O62 2 C60 H1 CONECT C60 3 O62 O61 C56 CONECT O61 1 C60 CONECT C56 4 C60 C57 N40 H2 CONECT C57 4 C56 C59 C58 H3 CONECT C59 4 C57 H4 H5 H6 CONECT C58 4 C57 H7 H8 H9 CONECT N40 3 C56 S41 C39 CONECT S41 4 N40 O43 C45 O42 CONECT O43 1 S41 CONECT C45 3 S41 C5A C46 CONECT C5A 3 C45 C49 H10 CONECT C49 3 C5A C48 H11 CONECT C48 3 C49 C50 C47 CONECT C50 3 C48 C55 C51 CONECT C55 3 C50 C54 H12 CONECT C54 3 C55 C53 H13 CONECT C53 3 C54 C52 H14 CONECT C52 3 C53 C51 H15 CONECT C51 3 C50 C52 H16 CONECT C47 3 C48 C46 H17 CONECT C46 3 C45 C47 H18 CONECT O42 1 S41 CONECT C39 4 N40 C38 H19 H20 CONECT C38 4 C39 N37 H21 H22 CONECT N37 3 C38 C35 H23 CONECT C35 3 N37 O36 C33 CONECT O36 1 C35 CONECT C33 3 C35 C32 C34 CONECT C32 3 C33 C31 H24 CONECT C31 3 C32 C30 H25 CONECT C30 3 C31 C29 H26 CONECT C34 3 C33 C29 H27 CONECT C29 3 C30 C34 C27 CONECT C27 3 C29 O28 N26 CONECT O28 1 C27 CONECT N26 3 C27 C25 H28 CONECT C25 4 N26 C24 H29 H30 CONECT C24 4 C25 N16 H31 H32 CONECT N16 3 C24 C17 S13 CONECT C17 4 N16 C21 C18 H33 CONECT C21 3 C17 O23 O22 CONECT O23 2 C21 H34 CONECT O22 1 C21 CONECT C18 4 C17 C20 C19 H35 CONECT C20 4 C18 H36 H37 H38 CONECT C19 4 C18 H39 H40 H41 CONECT S13 4 N16 O14 O15 C10 CONECT O14 1 S13 CONECT O15 1 S13 CONECT C10 3 S13 C9 C11 CONECT C9 3 C10 C8 H42 CONECT C8 3 C9 C7 H43 CONECT C11 3 C10 C12 H44 CONECT C12 3 C11 C7 H45 CONECT C7 3 C8 C12 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H46 CONECT C5 3 C6 C4 H47 CONECT C4 3 C5 C3 H48 CONECT C3 3 C4 C2 H49 CONECT C2 3 C1 C3 H50 CONECT H1 1 O62 CONECT H2 1 C56 CONECT H3 1 C57 CONECT H4 1 C59 CONECT H5 1 C59 CONECT H6 1 C59 CONECT H7 1 C58 CONECT H8 1 C58 CONECT H9 1 C58 CONECT H10 1 C5A CONECT H11 1 C49 CONECT H12 1 C55 CONECT H13 1 C54 CONECT H14 1 C53 CONECT H15 1 C52 CONECT H16 1 C51 CONECT H17 1 C47 CONECT H18 1 C46 CONECT H19 1 C39 CONECT H20 1 C39 CONECT H21 1 C38 CONECT H22 1 C38 CONECT H23 1 N37 CONECT H24 1 C32 CONECT H25 1 C31 CONECT H26 1 C30 CONECT H27 1 C34 CONECT H28 1 N26 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C24 CONECT H32 1 C24 CONECT H33 1 C17 CONECT H34 1 O23 CONECT H35 1 C18 CONECT H36 1 C20 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C19 CONECT H42 1 C9 CONECT H43 1 C8 CONECT H44 1 C11 CONECT H45 1 C12 CONECT H46 1 C6 CONECT H47 1 C5 CONECT H48 1 C4 CONECT H49 1 C3 CONECT H50 1 C2 END HET 0ZD 112 HETNAM 0ZD N,N'-bis(2-[(biphenyl-4ylsulfonyl)[(2R)-1-hydroxy-3-met HETNAM 2 0ZD hyl-1-oxobutan-2-yl]-amino]ethyl)benzene-1,3-dicarboxam HETNAM 3 0ZD ide FORMUL 0ZD C46 H50 N4 O10 S2 RESIDUE 0ZE 78 CONECT C1 3 O1 C2 N CONECT O1 1 C1 CONECT C2 4 C1 C3 N1 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 N1 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 N2 C10 CONECT C9 3 C8 O2 N1 CONECT O2 1 C9 CONECT N1 3 C2 C5 C9 CONECT N2 3 C8 HN21 HN22 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 4 CA O C17 H37 CONECT O 2 C H38 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C17 3 C N11 S1 CONECT N11 2 C17 C21 CONECT C21 3 N11 C31 C71 CONECT C31 3 C21 C41 H3 CONECT C41 3 C31 C51 H4 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H6 CONECT C71 3 C21 C61 S1 CONECT S1 2 C17 C71 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H3 1 C31 CONECT H4 1 C41 CONECT H51 1 C51 CONECT H6 1 C61 CONECT H37 1 C CONECT H38 1 O END HET 0ZE 78 HETSYN 0ZE MOL-168 HETNAM 0ZE [[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmeth HETNAM 2 0ZE yl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino] HETNAM 3 0ZE -5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-aza HETNAM 4 0ZE nyl-methylidene]azanium FORMUL 0ZE C29 H38 N7 O3 S1 1+ RESIDUE 0ZG 58 CONECT S 4 O1S O2S C1 N CONECT O1S 1 S CONECT O2S 1 S CONECT C1 3 S C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C 4 C4 H1 H2A H3A CONECT N1 3 C21 C61 C7 CONECT C21 4 N1 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N1 C51 H61 H62 CONECT N 3 S CA H CONECT CA 4 N C7 CB HA CONECT C7 3 N1 CA O CONECT O 1 C7 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ CF CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CF 3 CE1 NG1 NG2 CONECT NG1 2 CF HG1 CONECT NG2 3 CF HG21 HG22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C CONECT H2A 1 C CONECT H3A 1 C CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HG1 1 NG1 CONECT HG21 1 NG2 CONECT HG22 1 NG2 END HET 0ZG 58 HETSYN 0ZG 4-TAPAP HETNAM 0ZG 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-pip HETNAM 2 0ZG eridin-1-ylpropyl]benzenecarboximidamide FORMUL 0ZG C22 H28 N4 O3 S1 RESIDUE 0ZI 74 CONECT C1 3 C2 C8A S CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C8A CONECT C5 3 C4A C6 N CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C8A 3 C1 C4A C8 CONECT N 3 C5 CM1 CM2 CONECT CM1 4 N HM11 HM12 HM13 CONECT CM2 4 N HM21 HM22 HM23 CONECT S 4 C1 O1S O2S N1 CONECT O1S 1 S CONECT O2S 1 S CONECT N1 3 S CA H CONECT CA 4 N1 C CB HA CONECT C 3 CA O N11 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N11 3 C C21 C61 CONECT C21 4 N11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 C1' H41 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 N11 C51 H61 H62 CONECT C1' 4 C41 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H 1 N1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 0ZI 74 HETSYN 0ZI DAPA HETNAM 0ZI amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfo HETNAM 2 0ZI nyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino} HETNAM 3 0ZI methaniminium FORMUL 0ZI C25 H39 N6 O3 S1 1+ RESIDUE 0ZJ 71 CONECT C1 3 O2 C2 N CONECT O2 1 C1 CONECT C2 4 C1 S2 H21 H22 CONECT S2 2 C2 HS2 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C3 CB1 HA1 CONECT C3 3 CA1 O1 N2 CONECT O1 1 C3 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG1 HD21 HD3 CONECT N2 3 C3 CA2 H1 CONECT CA2 4 N2 C4 CB2 HA2 CONECT C4 4 CA2 O3 CM H35 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD3 HG21 HG31 CONECT CD3 4 CG2 NE HD22 HD31 CONECT NE 3 CD3 CZ1 HE CONECT CZ1 3 NE NH1 NH2 CONECT NH1 3 CZ1 HH1 H34 CONECT NH2 3 CZ1 HH21 HH22 CONECT O3 2 C4 H36 CONECT CM 4 C4 CL HM1 HM2 CONECT CL 1 CM CONECT H21 1 C2 CONECT H22 1 C2 CONECT HS2 1 S2 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG2 1 CG1 CONECT HG3 1 CG1 CONECT HD21 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT H35 1 C4 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG21 1 CG2 CONECT HG31 1 CG2 CONECT HD22 1 CD3 CONECT HD31 1 CD3 CONECT HE 1 NE CONECT HH1 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H36 1 O3 CONECT H34 1 NH1 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0ZJ 71 HETSYN 0ZJ ATA-FPR-CH2Cl; ATA-PPACK HETNAM 0ZJ N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino( HETNAM 2 0ZJ iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-pr HETNAM 3 0ZJ olinamide FORMUL 0ZJ C23 H36 Cl N6 O4 S RESIDUE 0ZL 93 CONECT C3 4 C4 H31 H32 H33 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C1 CONECT C1 3 O2 O1 N CONECT O1 1 C1 CONECT N 3 C1 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HBC1 HBC2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O3 N2 CONECT O3 1 C2 CONECT CB1 4 CA1 CG1 HB2 HB3 CONECT CG1 4 CB1 CD11 CD21 HG1 CONECT CD11 4 CG1 HD14 HD15 HD16 CONECT CD21 4 CG1 HD24 HD25 HD26 CONECT C11 4 N2 C21 C7' H11 CONECT N2 3 C2 C11 HN2 CONECT C21 4 C11 O21 C31 H2 CONECT O21 2 C21 HO2 CONECT C31 4 C21 O31 C41 H3 CONECT O31 2 C31 HO3 CONECT C41 4 C31 C5 H411 H421 CONECT C5 4 C41 C6 C7 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C7 4 C5 H71 H72 H73 CONECT C7' 4 C11 C1' H7'1 H7'2 CONECT C1' 4 C7' C2' C6' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C6' 4 C1' C5' H6'1 H6'2 CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT C5' 4 C6' C4' H5'1 H5'2 CONECT C4' 4 C3' C5' H4'1 H4'2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG1 1 CG1 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HD16 1 CD11 CONECT HD24 1 CD21 CONECT HD25 1 CD21 CONECT HD26 1 CD21 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H2 1 C21 CONECT HO2 1 O21 CONECT H3 1 C31 CONECT HO3 1 O31 CONECT H411 1 C41 CONECT H421 1 C41 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4'1 1 C4' CONECT H4'2 1 C4' END HET 0ZL 93 HETNAM 0ZL N-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexyl HETNAM 2 0ZL methyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide FORMUL 0ZL C29 H55 N3 O6 RESIDUE 0ZN 68 CONECT CA 4 CB1 CB2 N HA2 CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CD HG1 HG2 CONECT CD 3 CG CE1 CE2 CONECT CE1 3 CD CZ1 HE1 CONECT CE2 3 CD CZ2 HE2 CONECT CZ1 3 CE1 CH HZ1 CONECT CZ2 3 CE2 CH HZ2 CONECT CH 3 CZ1 CZ2 HH CONECT CB2 3 CA OG1 OG2 CONECT OG1 1 CB2 CONECT OG2 2 CB2 HO2 CONECT N 3 CA CA1 H CONECT CA1 4 N C CB HA CONECT C 3 CA1 O N1 CONECT O 1 C CONECT CB 4 CA1 CG1 HB2 HB3 CONECT CG1 4 CB CD1 CD2 HG CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT CD2 4 CG1 HD21 HD22 HD23 CONECT N1 3 C CA2 H1 CONECT CA2 4 N1 C1 CB3 HA1 CONECT C1 3 CA2 O1 OXT CONECT O1 1 C1 CONECT CB3 4 CA2 CG2 HB21 HB31 CONECT CG2 3 CB3 CD11 CD21 CONECT CD11 3 CG2 NE1 HD1 CONECT CD21 3 CG2 CE21 CE3 CONECT NE1 3 CD11 CE21 HE11 CONECT CE21 3 CD21 NE1 CZ21 CONECT CE3 3 CD21 CZ3 HE3 CONECT CZ21 3 CE21 CH2 HZ21 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ21 CZ3 HH2 CONECT OXT 2 C1 HXT CONECT HA2 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ1 1 CZ1 CONECT HZ2 1 CZ2 CONECT HH 1 CH CONECT HO2 1 OG2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG1 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT H1 1 N1 CONECT HA1 1 CA2 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HD1 1 CD11 CONECT HE11 1 NE1 CONECT HE3 1 CE3 CONECT HZ21 1 CZ21 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 0ZN 68 HETNAM 0ZN N-[(1R)-1-carboxy-3-phenylpropyl]-L-leucyl-L-tryptophan FORMUL 0ZN C27 H33 N3 O5 RESIDUE 0ZO 72 CONECT C6 3 O4 C4 N CONECT O4 1 C6 CONECT C4 4 C6 C7 H5 H6 CONECT C7 4 C4 C8 H7 H8 CONECT C8 3 C7 O5 O6 CONECT O5 1 C8 CONECT O6 2 C8 H9 CONECT N 3 C6 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB1 HA1 CONECT C1 3 CA1 O1 N2 CONECT O1 1 C1 CONECT CB1 4 CA1 HB11 HB21 HB31 CONECT N2 3 C1 CA2 CD CONECT CA2 4 N2 C2 CB2 HA2 CONECT C2 3 CA2 O2 N3 CONECT O2 1 C2 CONECT CB2 4 CA2 CG HB22 HB32 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 N2 CG HD2 HD3 CONECT C3 4 O3 CA3 CM H2 CONECT O3 2 C3 H4 CONECT CA3 4 C3 N3 CB3 HA3 CONECT N3 3 C2 CA3 H3 CONECT CB3 4 CA3 CG1 HB23 HB33 CONECT CG1 3 CB3 CD1 CD2 CONECT CD1 3 CG1 CE1 HD1 CONECT CD2 3 CG1 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C3 CL1 HM1 HM2 CONECT CL1 1 CM CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 O6 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB11 1 CB1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H4 1 O3 CONECT HA3 1 CA3 CONECT H3 1 N3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H2 1 C3 CONECT HM1 1 CM CONECT HM2 1 CM END HET 0ZO 72 HETSYN 0ZO AAPF-chloromethylketone; AAPF-cmk HETNAM 0ZO N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-c HETNAM 2 0ZO hloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide FORMUL 0ZO C25 H35 Cl1 N4 O7 RESIDUE 0ZP 128 CONECT C 3 O CA N CONECT O 1 C CONECT CA 4 C CB1 CB2 HA CONECT CB1 4 CA C1A HB11 HB12 CONECT C1A 3 CB1 C2A C12 CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C11 H4A CONECT C11 3 C4A C5A C12 CONECT C5A 3 C11 C6A H5A CONECT C6A 3 C5A C7A H6A CONECT C7A 3 C6A C8A H7A CONECT C8A 3 C7A C12 H8A CONECT C12 3 C1A C11 C8A CONECT CB2 4 CA C1B HB21 HB22 CONECT C1B 3 CB2 C2B C14 CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B C4B H3B CONECT C4B 3 C3B C13 H4B CONECT C13 3 C4B C5B C14 CONECT C5B 3 C13 C6B H5B CONECT C6B 3 C5B C7B H6B CONECT C7B 3 C6B C8B H7B CONECT C8B 3 C7B C14 H8B CONECT C14 3 C1B C13 C8B CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB HA1 CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 CB3 CH HA2 CONECT CB3 4 CA2 CG1 HB23 HB31 CONECT CG1 4 CB3 CD1 CD21 HG CONECT CD1 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE2 HD23 HD22 CONECT CE11 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD21 CZ HE23 HE22 CONECT CZ 4 CE11 CE2 HZ2 HZ3 CONECT CH 4 CA2 OH CM HH CONECT OH 2 CH HO CONECT CM 4 CH CA21 HM1 HM2 CONECT CA21 4 CM CB21 C2 HA21 CONECT CB21 4 CA21 CG2 HB24 HB25 CONECT CG2 4 CB21 CD3 CD4 HG2 CONECT CD3 4 CG2 HD31 HD32 HD33 CONECT CD4 4 CG2 HD41 HD42 HD43 CONECT C2 3 CA21 O2 N2 CONECT O2 1 C2 CONECT N2 3 C2 CA3 HN1 CONECT CA3 4 N2 CB4 HA11 HA22 CONECT CB4 4 CA3 CG11 CG21 HB CONECT CG11 4 CB4 CD11 HG11 HG12 CONECT CG21 4 CB4 HG21 HG22 HG23 CONECT CD11 4 CG11 HD11 HD21 HD3 CONECT HA 1 CA CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H7A 1 C7A CONECT H8A 1 C8A CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H7B 1 C7B CONECT H8B 1 C8B CONECT H 1 N CONECT HA1 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H1 1 N1 CONECT HA2 1 CA2 CONECT HB23 1 CB3 CONECT HB31 1 CB3 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT HA21 1 CA21 CONECT HB24 1 CB21 CONECT HB25 1 CB21 CONECT HG2 1 CG2 CONECT HD31 1 CD3 CONECT HD32 1 CD3 CONECT HD33 1 CD3 CONECT HD41 1 CD4 CONECT HD42 1 CD4 CONECT HD43 1 CD4 CONECT HN1 1 N2 CONECT HA11 1 CA3 CONECT HA22 1 CA3 CONECT HB 1 CB4 CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG21 1 CG21 CONECT HG22 1 CG21 CONECT HG23 1 CG21 CONECT HD11 1 CD11 CONECT HD21 1 CD11 CONECT HD3 1 CD11 END HET 0ZP 128 HETSYN 0ZP PD125967 HETNAM 0ZP N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4 HETNAM 2 0ZP -{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol- HETNAM 3 0ZP 3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-yl HETNAM 4 0ZP methyl)propanoyl]-L-alaninamide FORMUL 0ZP C51 H68 N5 O4 1+ RESIDUE 0ZQ 99 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA CM HC1 HC2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE23 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC1 1 C4 CONECT HC2 1 C4 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE23 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZQ 99 HETNAM 0ZQ N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L HETNAM 2 0ZQ -phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide FORMUL 0ZQ C38 H49 N5 O7 RESIDUE 0ZR 101 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OS CM HC CONECT OS 2 C4 HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE22 HE23 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE24 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE24 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZR 101 HETNAM 0ZR N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZR henylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalanina HETNAM 3 0ZR mide FORMUL 0ZR C38 H50 N6 O7 RESIDUE 0ZS 100 CONECT O1 1 C CONECT C 3 O1 O2 N1 CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 4 CA1 OXT CM HC CONECT OXT 2 C5 HOR CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT CM 4 C5 N HM1 HM2 CONECT N 3 CM CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N2 CONECT O 1 C4 CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT N2 3 C4 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB33 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE23 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HC 1 C5 CONECT HOR 1 OXT CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT HM1 1 CM CONECT HM2 1 CM CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB33 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE23 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZS 100 HETNAM 0ZS N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZS henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala HETNAM 3 0ZS ninamide FORMUL 0ZS C38 H49 N5 O8 RESIDUE 0ZT 100 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 4 CA OS CM HC CONECT OS 2 C4 HOS CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT CM 4 C4 N1 HM1 HM2 CONECT N1 3 CM CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O N2 CONECT O 1 C5 CONECT CB1 4 CA1 CG1 HB21 HB3 CONECT CG1 3 CB1 CD11 CD21 CONECT CD11 3 CG1 CE11 HD11 CONECT CD21 3 CG1 CE21 HD21 CONECT CE11 3 CD11 CZ1 HE11 CONECT CE21 3 CD21 CZ1 HE21 CONECT CZ1 3 CE11 CE21 HZ1 CONECT N2 3 C5 CA2 H2 CONECT CA2 4 N2 C6 CB2 HA2 CONECT C6 3 CA2 O3 N3 CONECT O3 1 C6 CONECT CB2 4 CA2 CG2 HB22 HB31 CONECT CG2 4 CB2 CD HG2 HG3 CONECT CD 3 CG2 OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE22 CONECT N3 3 C6 CA3 H3 CONECT CA3 4 N3 C7 CB3 HA3 CONECT C7 3 CA3 O4 N4 CONECT O4 1 C7 CONECT CB3 4 CA3 CG3 HB23 HB32 CONECT CG3 3 CB3 CD12 CD22 CONECT CD12 3 CG3 CE12 HD12 CONECT CD22 3 CG3 CE22 HD22 CONECT CE12 3 CD12 CZ2 HE12 CONECT CE22 3 CD22 CZ2 HE23 CONECT CZ2 3 CE12 CE22 HZ2 CONECT N4 3 C7 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HC 1 C4 CONECT HOS 1 OS CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HM1 1 CM CONECT HM2 1 CM CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB3 1 CB1 CONECT HD11 1 CD11 CONECT HD21 1 CD21 CONECT HE11 1 CE11 CONECT HE21 1 CE21 CONECT HZ1 1 CZ1 CONECT H2 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB31 1 CB2 CONECT HG2 1 CG2 CONECT HG3 1 CG2 CONECT HE22 1 OE2 CONECT H3 1 N3 CONECT HA3 1 CA3 CONECT HB23 1 CB3 CONECT HB32 1 CB3 CONECT HD12 1 CD12 CONECT HD22 1 CD22 CONECT HE12 1 CE12 CONECT HE23 1 CE22 CONECT HZ2 1 CZ2 CONECT HN1 1 N4 CONECT HN2 1 N4 END HET 0ZT 100 HETNAM 0ZT N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-p HETNAM 2 0ZT henylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylala HETNAM 3 0ZT ninamide FORMUL 0ZT C38 H49 N5 O8 RESIDUE 0ZW 77 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 HN1 CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG HB11 HB21 CONECT CG 4 CB2 CD HG1 HG2 CONECT CD 4 CG CE HD1 HD2 CONECT CE 4 CD NZ HE1 HE2 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT B 3 CA2 O4 O11 CONECT O4 2 B HO CONECT C11 4 O11 C21 H111 H121 CONECT O11 2 B C11 CONECT C21 4 C11 C31 H211 H221 CONECT C31 4 C21 O31 H311 H321 CONECT O31 2 C31 HO3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN1 1 N2 CONECT HA2 1 CA2 CONECT HB11 1 CB2 CONECT HB21 1 CB2 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HO 1 O4 CONECT H111 1 C11 CONECT H121 1 C11 CONECT H211 1 C21 CONECT H221 1 C21 CONECT H311 1 C31 CONECT H321 1 C31 CONECT HO3 1 O31 END HET 0ZW 77 HETNAM 0ZW N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[h HETNAM 2 0ZW ydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide FORMUL 0ZW C21 H44 B N4 O7 RESIDUE 0ZX 78 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 H2N CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG H1B H2B CONECT CG 4 CB2 CD H1G H2G CONECT CD 4 CG CE H1D H2D CONECT CE 4 CD NZ H1E H2E CONECT NZ 3 CE H1NZ H2NZ CONECT B 3 CA2 OXT O4 CONECT OXT 2 B C11 CONECT C11 4 OXT C21 H111 H211 CONECT C21 4 C11 H121 H221 H321 CONECT O4 2 B C31 CONECT C31 4 O4 C51 H131 H231 CONECT C51 4 C31 H15 H25 H35 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H2N 1 N2 CONECT HA2 1 CA2 CONECT H1B 1 CB2 CONECT H2B 1 CB2 CONECT H1G 1 CG CONECT H2G 1 CG CONECT H1D 1 CD CONECT H2D 1 CD CONECT H1E 1 CE CONECT H2E 1 CE CONECT H1NZ 1 NZ CONECT H2NZ 1 NZ CONECT H111 1 C11 CONECT H211 1 C11 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H321 1 C21 CONECT H131 1 C31 CONECT H231 1 C31 CONECT H15 1 C51 CONECT H25 1 C51 CONECT H35 1 C51 END HET 0ZX 78 HETNAM 0ZX N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(die HETNAM 2 0ZX thoxyboranyl)pentyl]-L-valinamide FORMUL 0ZX C22 H45 B N4 O6 RESIDUE 0ZY 70 CONECT O1 1 C CONECT C 3 O1 O2 N CONECT O2 2 C CT CONECT CT 4 O2 C1 C2 C3 CONECT C1 4 CT H11 H12 H13 CONECT C2 4 CT H21 H22 H23 CONECT C3 4 CT H31 H32 H33 CONECT N 3 C CA H CONECT CA 4 N C4 CB HA CONECT C4 3 CA O N1 CONECT O 1 C4 CONECT CB 4 CA HB1 HB2 HB3 CONECT N1 3 C4 CA1 H1 CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O3 N2 CONECT O3 1 C5 CONECT CB1 4 CA1 CG1 CG2 HB CONECT CG1 4 CB1 HG11 HG12 HG13 CONECT CG2 4 CB1 HG21 HG22 HG23 CONECT N2 3 C5 CA2 HN CONECT CA2 4 N2 CB2 B HA2 CONECT CB2 4 CA2 CG HB4 HBA CONECT CG 4 CB2 CD HG HGA CONECT CD 4 CG CE HD HDA CONECT CE 4 CD NZ HE HEA CONECT NZ 4 CE HNZ HNZA HNZB CONECT B 3 CA2 O4 O21 CONECT O4 2 B HO CONECT O21 2 B C6 CONECT C6 4 O21 H2 HC HF CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT H1 1 N1 CONECT HA1 1 CA1 CONECT HB 1 CB1 CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HN 1 N2 CONECT HNZ 1 NZ CONECT HNZA 1 NZ CONECT HNZB 1 NZ CONECT HO 1 O4 CONECT HA2 1 CA2 CONECT HB4 1 CB2 CONECT HBA 1 CB2 CONECT HG 1 CG CONECT HGA 1 CG CONECT HD 1 CD CONECT HDA 1 CD CONECT HE 1 CE CONECT HEA 1 CE CONECT H2 1 C6 CONECT HC 1 C6 CONECT HF 1 C6 END HET 0ZY 70 HETNAM 0ZY N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[h HETNAM 2 0ZY ydroxy(methoxy)boranyl]pentyl}-L-valinamide FORMUL 0ZY C19 H40 B N4 O6 RESIDUE 0ZZ 69 CONECT C2 3 C3 O1 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C5 C1 H6 CONECT O1 2 C2 C7 CONECT C7 4 O1 H71 H72 H73 CONECT BR1 1 C5 CONECT C1 3 C2 C6 CH3 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C1 C H1 H2 CONECT N 3 C CA H CONECT CA 4 N C8 CB HA CONECT C8 3 CA O2 N1 CONECT O2 1 C8 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C8 CA1 H5 CONECT CA1 4 N1 C9 CB1 HA1 CONECT C9 4 CA1 O3 C11 H80 CONECT O3 2 C9 H81 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 3 CB1 OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT C11 4 C9 S2 H11 H12 CONECT S2 2 C11 C31 CONECT C31 4 S2 C41 H31 H32 CONECT C41 3 C31 C51 C91 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 C71 H61 CONECT C71 3 C61 C81 H7 CONECT C81 3 C71 C91 H8 CONECT C91 3 C41 C81 H9 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H5 1 N1 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HD2 1 OD2 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H51 1 C51 CONECT H61 1 C61 CONECT H7 1 C71 CONECT H8 1 C81 CONECT H9 1 C91 CONECT H80 1 C9 CONECT H81 1 O3 END HET 0ZZ 69 HETNAM 0ZZ 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-va HETNAM 2 0ZZ lyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid FORMUL 0ZZ C26 H33 Br N2 O6 S RESIDUE 100 28 CONECT N1 3 N3 N2 HN1 CONECT N3 2 N1 C3 CONECT C3 3 N3 N4 C8 CONECT N4 2 C3 N2 CONECT N2 2 N1 N4 CONECT C8 3 C3 C9 O1 CONECT C9 3 C8 C11 H9 CONECT O1 2 C8 HO1 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C10 CL1 CONECT C10 3 C2 C4 H10 CONECT C4 3 C10 C5 C7 CONECT C5 3 C4 C6 N9 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C12 C11 CONECT C12 3 C7 N9 H12 CONECT N9 3 C5 C12 HN9 CONECT C11 3 C9 C7 O2 CONECT O2 1 C11 CONECT CL1 1 C2 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H12 1 C12 CONECT HN9 1 N9 END HET 100 28 HETNAM 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-P HETNAM 2 100 ROPENONE FORMUL 100 C12 H8 Cl1 N5 O2 RESIDUE 101 36 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 101 36 HETNAM 101 2'-DEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 101 C10 H14 N5 O6 P1 RESIDUE 102 48 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 102 48 HETNAM 102 GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5'-TRIPHOSPHATE FORMUL 102 C10 H16 N5 O13 P3 S1 RESIDUE 103 35 CONECT P 4 O1P O2P O3P O3' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 C4' H5'1 H5'2 H5'3 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 P C3' CONECT C2' 4 C3' C1' H2'1 H2'2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 103 35 HETNAM 103 2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE FORMUL 103 C10 H14 N5 O5 P1 RESIDUE 104 28 CONECT N1 3 C2 H11 H12 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 N4 H31 H32 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 H81 H82 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN4 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN7 1 N7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 104 28 HETSYN 104 TRIENTINE HETNAM 104 N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE FORMUL 104 C6 H18 N4 RESIDUE 105 32 CONECT B 3 O1 O2 C3 CONECT O1 2 B H1 CONECT O2 2 B H2 CONECT C3 4 B N4 H31 H32 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C12 CONECT N11 2 O10 C12 CONECT O10 2 N11 C8 CONECT C8 3 C7 O10 C9 CONECT C12 3 C7 N11 C13 CONECT C9 4 C8 H91 H92 H93 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 N4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 END HET 105 32 HETSYN 105 CLOXACILLIN DERIVATIVE HETNAM 105 N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE HETNAM 2 105 ] BORONIC ACID FORMUL 105 C12 H12 B Cl N2 O4 RESIDUE 106 34 CONECT N1 3 C2 C8 H1 CONECT C2 3 N1 C3 O11 CONECT C3 3 C2 C9 N12 CONECT C4 3 C5 C9 H4 CONECT C5 3 C4 C6 BR4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 N1 C7 C9 CONECT C9 3 C3 C4 C8 CONECT O11 1 C2 CONECT N12 2 C3 N17 CONECT BR4 1 C5 CONECT N17 3 N12 C19 H2 CONECT C19 3 N17 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT S27 4 C22 O28 O29 N30 CONECT O28 1 S27 CONECT O29 1 S27 CONECT N30 3 S27 H301 H302 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H301 1 N30 CONECT H302 1 N30 CONECT H1 1 N1 CONECT H2 1 N17 END HET 106 34 HETNAM 106 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene HETNAM 2 106 )hydrazinyl]benzene-1-sulfonamide FORMUL 106 C14 H11 Br1 N4 O3 S1 RESIDUE 107 46 CONECT O1 1 C2 CONECT C2 3 O1 N3 C13 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 2 C7 C9 CONECT C9 3 N8 S10 H9 CONECT S10 2 C9 C11 CONECT C11 3 C7 S10 C12 CONECT C12 3 C4 C11 C13 CONECT C13 3 C2 C12 C14 CONECT C14 4 C13 N15 H141 H142 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S22 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT S22 4 C19 O23 O24 N25 CONECT O23 1 S22 CONECT O24 1 S22 CONECT N25 3 S22 C31 H25 CONECT C27 3 C28 C32 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 N30 H29 CONECT N30 2 C29 C31 CONECT C31 3 N25 N30 C32 CONECT C32 3 C27 C31 H32 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 N15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 N25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H32 1 C32 END HET 107 46 HETNAM 107 4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N- HETNAM 2 107 PYRIDIN-2-YL-BENZENESULFONAMIDE FORMUL 107 C21 H15 N5 O3 S2 RESIDUE 108 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C3 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C4 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 108 32 HETNAM 108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 108 D FORMUL 108 C11 H15 N3 O3 RESIDUE 109 32 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N H71 H72 CONECT C8 3 C1 N1 N2 CONECT O1 2 C3 HO1 CONECT N1 3 C8 HN11 HN12 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1 HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT H 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET 109 32 HETNAM 109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACI HETNAM 2 109 D FORMUL 109 C11 H15 N3 O3 RESIDUE 10A 71 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N1 H101 H102 CONECT N1 4 C10 C11 C12 C13 CONECT C11 4 N1 H111 H112 H113 CONECT C12 4 N1 H121 H122 H123 CONECT C13 4 N1 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 10A 71 HETNAM 10A DIDECYL-DIMETHYL-AMMONIUM FORMUL 10A C22 H48 N1 1+ RESIDUE 10B 45 CONECT O14 1 S13 CONECT S13 4 O14 O13 N12 C28 CONECT O13 1 S13 CONECT N12 3 S13 O15 C31 CONECT O15 2 N12 C67 CONECT C67 4 O15 C69 C68 H1 CONECT C69 4 C67 H2 H3 H4 CONECT C68 4 C67 H5 H6 H7 CONECT C31 4 N12 C11 H8 H9 CONECT C11 3 C31 O2 N2 CONECT O2 1 C11 CONECT N2 3 C11 O7 H10 CONECT O7 2 N2 H11 CONECT C28 3 S13 C14 C29 CONECT C14 3 C28 C17 H12 CONECT C17 3 C14 C16 H13 CONECT C16 3 C17 C15 C21 CONECT C15 3 C16 C29 H14 CONECT C29 3 C28 C15 H15 CONECT C21 3 C16 C26 C30 CONECT C26 3 C21 C25 H16 CONECT C25 3 C26 C24 H17 CONECT C24 3 C25 C23 H18 CONECT C23 3 C24 C30 H19 CONECT C30 3 C21 C23 H20 CONECT H1 1 C67 CONECT H2 1 C69 CONECT H3 1 C69 CONECT H4 1 C69 CONECT H5 1 C68 CONECT H6 1 C68 CONECT H7 1 C68 CONECT H8 1 C31 CONECT H9 1 C31 CONECT H10 1 N2 CONECT H11 1 O7 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C15 CONECT H15 1 C29 CONECT H16 1 C26 CONECT H17 1 C25 CONECT H18 1 C24 CONECT H19 1 C23 CONECT H20 1 C30 END HET 10B 45 HETSYN 10B N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-y HETSYN 2 10B loxy)glycinamide HETNAM 10B N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohyd HETNAM 2 10B roxamic acid FORMUL 10B C17 H20 N2 O5 S1 RESIDUE 10C 36 CONECT O5' 2 C5' P CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' C6' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H41 H42 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' O2' H2'1 CONECT O2' 2 C2' C6' CONECT O3' 2 C3' H3T CONECT C6' 4 C4' O2' H6'1 H6'2 CONECT O3P 1 P CONECT P 4 O5' O3P O1P O2P CONECT O1P 2 P HOP1 CONECT O2P 2 P HOP2 CONECT HOP1 1 O1P CONECT HOP2 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3' 1 C3' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H41 1 N4 CONECT H42 1 N4 CONECT H2'1 1 C2' CONECT H3T 1 O3' END HET 10C 36 HETNAM 10C 4-AMINO-1-{2,5-ANHYDRO-4-[(PHOSPHONOOXY)METHYL]-ALPHA-L HETNAM 2 10C -LYXOFURANOSYL}PYRIMIDIN-2(1H)-ONE FORMUL 10C C10 H14 N3 O8 P1 RESIDUE 10D 26 CONECT O14 2 P10 H1 CONECT P10 4 O14 O11 O15 O9 CONECT O11 1 P10 CONECT O15 2 P10 H2 CONECT O9 2 P10 P8 CONECT P8 4 O9 O12 O13 O7 CONECT O12 1 P8 CONECT O13 2 P8 H3 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H9 H10 H11 CONECT C1 4 C3 F2 H12 H13 CONECT F2 1 C1 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O13 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C1 CONECT H13 1 C1 END HET 10D 26 HETNAM 10D (2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosp HETNAM 2 10D hate FORMUL 10D C5 H11 F1 O7 P2 RESIDUE 10E 28 CONECT O13 1 P12 CONECT P12 4 O13 O14 O15 O11 CONECT O14 2 P12 H1 CONECT O15 2 P12 H2 CONECT O11 2 P12 P8 CONECT P8 4 O11 O9 O10 O7 CONECT O9 1 P8 CONECT O10 2 P8 H3 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H7 H8 H9 CONECT C1 4 C3 N2 H10 H11 CONECT N2 3 C1 H12 H13 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O10 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 N2 CONECT H13 1 N2 END HET 10E 28 HETNAM 10E (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosph HETNAM 2 10E ate FORMUL 10E C5 H13 N1 O7 P2 RESIDUE 10F 63 CONECT N1 3 C2 C8A HN1 CONECT C2 4 N1 NA2 N3 H2 CONECT NA2 3 C2 HNA2 HNAA CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 O4 C4A H4 CONECT O4 2 C4 HO4 CONECT C4A 4 C4 N5 C8A H4A CONECT N5 3 C4A C6 HN5 CONECT C6 4 N5 C7 C9 H6 CONECT C7 4 C6 N8 H7 H7A CONECT N8 3 C7 C8A HN8 CONECT C8A 4 N1 C4A N8 H8A CONECT C9 4 C6 N10 H9 H9A CONECT N10 3 C9 C14 C18 CONECT C11 3 C12 C16 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT C17 3 C11 N O CONECT N 3 C17 CA HN CONECT CA 4 N CB CT HA CONECT CB 4 CA CG HB HBA CONECT CG 4 CB CD HG HGA CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD HOE1 CONECT OE2 1 CD CONECT CT 3 CA O2 O1 CONECT O2 1 CT CONECT O1 2 CT HO1 CONECT C18 3 N10 O5 H18 CONECT O5 1 C18 CONECT O 1 C17 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HNA2 1 NA2 CONECT HNAA 1 NA2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H4A 1 C4A CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 CONECT H8A 1 C8A CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HG 1 CG CONECT HGA 1 CG CONECT HOE1 1 OE1 CONECT HO1 1 O1 CONECT H18 1 C18 END HET 10F 63 HETNAM 10F N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydrop HETNAM 2 10F teridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-gl HETNAM 3 10F utamic acid FORMUL 10F C20 H29 N7 O7 RESIDUE 10G 27 CONECT O13 1 P12 CONECT P12 4 O13 O14 O15 O11 CONECT O14 2 P12 H1 CONECT O15 2 P12 H2 CONECT O11 2 P12 P8 CONECT P8 4 O11 O9 O10 O7 CONECT O9 2 P8 H3 CONECT O10 1 P8 CONECT O7 2 P8 C6 CONECT C6 4 O7 C5 H4 H5 CONECT C5 3 C6 C3 H6 CONECT C3 3 C5 C4 C1 CONECT C4 4 C3 H7 H8 H9 CONECT C1 4 C3 S2 H10 H11 CONECT S2 2 C1 H12 CONECT H1 1 O14 CONECT H2 1 O15 CONECT H3 1 O9 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 S2 END HET 10G 27 HETNAM 10G (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen dipho HETNAM 2 10G sphate FORMUL 10G C5 H12 O7 P2 S1 RESIDUE 10H 42 CONECT CAA 4 CAS H1 H2 H3 CONECT CAS 4 CAA CAM NAU H4 CONECT CAM 4 CAS CAI H5 H6 CONECT CAI 4 CAM CAJ H7 H8 CONECT CAJ 4 CAI CAO H9 H10 CONECT CAO 4 CAJ NAU H11 H12 CONECT NAU 3 CAS CAO SAV CONECT SAV 4 NAU OAC OAD CAR CONECT OAC 1 SAV CONECT OAD 1 SAV CONECT CAR 3 SAV CAH CAG CONECT CAH 3 CAR CAF H13 CONECT CAF 3 CAH CAQ H14 CONECT CAG 3 CAR CAE H15 CONECT CAE 3 CAG CAQ H16 CONECT CAQ 3 CAF CAE NAT CONECT NAT 3 CAQ CAN CAP CONECT CAN 3 NAT CAK H17 CONECT CAK 3 CAN CAL H18 CONECT CAL 4 CAK CAP H19 H20 CONECT CAP 3 NAT CAL OAB CONECT OAB 1 CAP CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAS CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAH CONECT H14 1 CAF CONECT H15 1 CAG CONECT H16 1 CAE CONECT H17 1 CAN CONECT H18 1 CAK CONECT H19 1 CAL CONECT H20 1 CAL END HET 10H 42 HETNAM 10H 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3 HETNAM 2 10H -dihydro-2H-pyrrol-2-one FORMUL 10H C16 H20 N2 O3 S1 RESIDUE 10I 44 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 H4 H5 CONECT C03 4 C02 N04 H6 H7 CONECT C05 3 N04 N06 N07 CONECT C08 3 N07 N09 O20 CONECT C10 3 C11 C17 N09 CONECT C11 3 C10 C12 C14 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 H10 H11 H12 CONECT C14 3 C11 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C10 C16 C18 CONECT C18 4 C17 C19 H16 H17 CONECT C19 4 C18 H18 H19 H20 CONECT N04 3 C03 C05 H21 CONECT N06 2 C05 H22 CONECT N07 3 C05 C08 H23 CONECT N09 3 C08 C10 H24 CONECT O20 1 C08 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 N04 CONECT H22 1 N06 CONECT H23 1 N07 CONECT H24 1 N09 END HET 10I 44 HETNAM 10I N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea FORMUL 10I C15 H24 N4 O1 RESIDUE 10J 54 CONECT C1 4 C2 N6 C8 C9 CONECT C2 4 C1 C5 C11 H1 CONECT N3 3 C4 C5 C29 CONECT C4 3 N3 N6 N21 CONECT C5 3 C2 N3 O23 CONECT N6 3 C1 C4 H22 CONECT N7 3 C9 C10 C11 CONECT C8 3 C1 C12 S14 CONECT C9 4 C1 N7 H2 H3 CONECT C10 3 N7 C17 O25 CONECT C11 4 C2 N7 H4 H5 CONECT C12 3 C8 C13 H6 CONECT C13 3 C12 C15 C18 CONECT S14 2 C8 C15 CONECT C15 3 C13 S14 H7 CONECT C16 3 C20 C22 C24 CONECT C17 3 C10 C26 C31 CONECT C18 3 C13 C22 C27 CONECT N19 1 C20 CONECT C20 2 C16 N19 CONECT N21 2 C4 H8 CONECT C22 3 C16 C18 H10 CONECT O23 1 C5 CONECT C24 3 C16 C28 H11 CONECT O25 1 C10 CONECT C26 3 C17 C30 H12 CONECT C27 3 C18 C28 H13 CONECT C28 3 C24 C27 H14 CONECT C29 4 N3 H15 H16 H17 CONECT C30 3 C26 C33 H18 CONECT C31 3 C17 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C30 C32 H21 CONECT H1 1 C2 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C15 CONECT H8 1 N21 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C28 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 N6 END HET 10J 54 HETNAM 10J 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxoocta HETNAM 2 10J hydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}b HETNAM 3 10J enzonitrile FORMUL 10J C25 H21 N5 O2 S1 RESIDUE 10K 40 CONECT O 1 C12 CONECT S 2 C1 C4 CONECT C1 3 S C2 H1 CONECT N1 3 C12 C13 HN1 CONECT C2 3 C1 C3 H2 CONECT N2 3 N3 C13 HN2 CONECT C3 3 C2 C4 H3 CONECT N3 2 N2 C14 CONECT C4 3 S C3 C5 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 O N1 C11 CONECT C13 3 N1 N2 C15 CONECT C14 3 N3 C15 C16 CONECT C15 3 C13 C14 H15 CONECT C16 4 C14 C17 C18 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C16 C17 H18 H18A CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN2 1 N2 END HET 10K 40 HETNAM 10K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)p HETNAM 2 10K henyl]acetamide FORMUL 10K C18 H17 N3 O1 S1 RESIDUE 10L 17 CONECT N3 3 C3 H31N H32N CONECT C3 3 N3 C2 C4 CONECT C2 3 C3 C1 N9 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C1' CONECT C1' 3 C1 N1' H1' CONECT N1' 2 C1' N9 CONECT N9 3 C2 N1' H9 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H4 1 C4 CONECT H9 1 N9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' END HET 10L 17 HETNAM 10L 1H-indazol-7-amine FORMUL 10L C7 H7 N3 RESIDUE 10M 75 CONECT O10 2 C22 HO10 CONECT C22 4 O10 C21 C11 H22 CONECT C21 4 C22 O9 C14 H21 CONECT O9 2 C21 HO9 CONECT C14 4 C21 O3 C12 H14 CONECT O3 2 C14 C15 CONECT C15 4 O3 C20 O4 H15 CONECT C20 4 C15 O8 C19 H20 CONECT O8 2 C20 HO8 CONECT C19 4 C20 O7 C18 H19 CONECT O7 2 C19 HO7 CONECT C18 4 C19 O6 C16 H18 CONECT O6 2 C18 HO6 CONECT C16 4 C18 C17 O4 H16 CONECT C17 4 C16 O5 H17 H17A CONECT O5 2 C17 HO5 CONECT O4 2 C15 C16 CONECT C12 4 C14 C13 O1 H12 CONECT C13 4 C12 O2 H13 H13A CONECT O2 2 C13 HO2 CONECT O1 2 C12 C11 CONECT C11 4 C22 O1 S H11 CONECT S 2 C11 C10 CONECT C10 4 S C9 H10 H10A CONECT C9 4 C10 C8 H9 H9A CONECT C8 4 C9 C7 H8 H8A CONECT C7 4 C8 C6 H7 H7A CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 C5 C3 H4 H4A CONECT C3 4 C4 C2 H3 H3A CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 H1 H1A H1B CONECT HO10 1 O10 CONECT H22 1 C22 CONECT H21 1 C21 CONECT HO9 1 O9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H20 1 C20 CONECT HO8 1 O8 CONECT H19 1 C19 CONECT HO7 1 O7 CONECT H18 1 C18 CONECT HO6 1 O6 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HO5 1 O5 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 10M 75 HETSYN 10M (2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4, HETSYN 2 10M 5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6 HETSYN 3 10M -hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-be HETSYN 4 10M ta-D-thiomaltoside HETNAM 10M decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyr HETNAM 2 10M anoside FORMUL 10M C22 H42 O10 S1 RESIDUE 10N 51 CONECT N1 2 C2 C20 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 C4 C30 CONECT C4 3 C3 N5 C19 CONECT N5 3 C4 C6 H2 CONECT C6 4 N5 C7 H3 H4 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 N11 H7 CONECT N11 2 C10 C12 CONECT C12 3 C7 N11 N13 CONECT N13 3 C12 S14 C18 CONECT S14 4 N13 O15 O16 C17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT C17 4 S14 H8 H9 H10 CONECT C18 4 N13 H11 H12 H13 CONECT C19 3 C4 C20 C23 CONECT C20 3 N1 C19 N21 CONECT N21 3 C20 C22 H14 CONECT C22 3 N21 C23 C24 CONECT C23 3 C19 C22 H15 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H16 CONECT C26 3 C25 C27 H17 CONECT C27 3 C26 C28 H18 CONECT C28 3 C27 C29 H19 CONECT C29 3 C24 C28 H20 CONECT C30 2 C3 N31 CONECT N31 1 C30 CONECT H1 1 C2 CONECT H2 1 N5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 N21 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C29 END HET 10N 51 HETNAM 10N N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl) HETNAM 2 10N amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide FORMUL 10N C22 H20 N6 O2 S1 RESIDUE 10O 55 CONECT C1 4 C2 N2 C5 C6 CONECT C2 4 C1 C4 C7 H1 CONECT N1 3 C3 C4 C15 CONECT C3 3 N1 N2 N5 CONECT C4 3 C2 N1 O1 CONECT N2 3 C1 C3 H23 CONECT C5 3 C1 C8 S1 CONECT N3 3 C6 C7 C11 CONECT C6 4 C1 N3 H2 H3 CONECT C7 4 C2 N3 H4 H5 CONECT C8 3 C5 C9 H6 CONECT C9 3 C8 C10 C12 CONECT S1 2 C5 C10 CONECT C10 3 C9 S1 H7 CONECT C11 3 N3 N6 C18 CONECT N4 1 C13 CONECT N5 2 C3 H8 CONECT C12 3 C9 C14 C17 CONECT C13 2 N4 C16 CONECT O1 1 C4 CONECT N6 2 C11 C20 CONECT C14 3 C12 C16 H10 CONECT C15 4 N1 H11 H12 H13 CONECT C16 3 C13 C14 C21 CONECT C17 3 C12 C19 H14 CONECT C18 3 C11 C22 H15 CONECT C19 3 C17 C21 H16 CONECT C20 3 N6 C23 O2 CONECT C21 3 C16 C19 H17 CONECT C22 3 C18 C23 H18 CONECT C23 3 C20 C22 H19 CONECT O2 2 C20 C24 CONECT C24 4 O2 H20 H21 H22 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N5 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 N2 END HET 10O 55 HETNAM 10O 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3- HETNAM 2 10O methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl HETNAM 3 10O ]thiophen-3-yl}benzonitrile FORMUL 10O C24 H22 N6 O2 S1 RESIDUE 10P 54 CONECT N22 3 C3 HN22 HN2A CONECT C3 4 N22 C4 C2 H3 CONECT C4 3 C3 O24 N23 CONECT O24 1 C4 CONECT C2 4 C3 C1 H2 H2A CONECT C1 3 C2 C5 C9 CONECT C5 3 C1 C6 H5 CONECT C9 3 C1 C8 H9 CONECT C6 3 C5 C7 H6 CONECT C8 3 C9 C7 H8 CONECT C7 3 C6 C8 H7 CONECT N23 3 C4 C10 C16 CONECT C10 4 N23 C11 C14 H10 CONECT C11 3 C10 O25 N26 CONECT O25 1 C11 CONECT C14 4 C10 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 N23 C15 H16 H16A CONECT C12 4 C13 N26 H12 H12A CONECT C13 3 C12 C17 C21 CONECT C17 3 C13 N27 H17 CONECT C18 4 N27 H18 H18A H18B CONECT C19 3 C20 N27 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C13 C20 H21 CONECT N26 3 C11 C12 HN26 CONECT N27 3 C17 C18 C19 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN26 1 N26 END HET 10P 54 HETNAM 10P D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-pr HETNAM 2 10P olinamide FORMUL 10P C21 H27 N4 O2 1+ RESIDUE 10Q 52 CONECT C1 4 C2 N2 C5 C6 CONECT C2 4 C1 C4 C7 H1 CONECT N1 3 C3 C4 C17 CONECT C3 3 N1 N2 N5 CONECT C4 3 C2 N1 O1 CONECT N2 3 C1 C3 H20 CONECT C5 3 C1 C8 S1 CONECT N3 3 C6 C7 C11 CONECT C6 4 C1 N3 H2 H3 CONECT C7 4 C2 N3 H4 H5 CONECT C8 3 C5 C9 H6 CONECT C9 3 C8 C10 C12 CONECT S1 2 C5 C10 CONECT C10 3 C9 S1 H7 CONECT C11 3 N3 C13 N6 CONECT N4 1 C14 CONECT N5 2 C3 H8 CONECT C12 3 C9 C16 C19 CONECT C13 3 C11 C15 C24 CONECT C14 2 N4 C18 CONECT O1 1 C4 CONECT C15 3 C13 C22 H10 CONECT C16 3 C12 C18 H11 CONECT C17 4 N1 H12 H13 H14 CONECT C18 3 C14 C16 C23 CONECT N6 2 C11 C20 CONECT C19 3 C12 C21 H15 CONECT C20 3 N6 C22 H16 CONECT C21 3 C19 C23 H17 CONECT C22 3 C15 C20 H18 CONECT C23 3 C18 C21 H19 CONECT C24 2 C13 N7 CONECT N7 1 C24 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 N5 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 N2 END HET 10Q 52 HETNAM 10Q 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-i HETNAM 2 10Q mino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin HETNAM 3 10Q -6-yl}pyridine-3-carbonitrile FORMUL 10Q C24 H19 N7 O1 S1 RESIDUE 10R 73 CONECT O1 2 C9 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C23 C24 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C27 HO4 CONECT C5 4 C4 C9 H5 H5A CONECT C6 4 C9 C10 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 O1 C5 C6 C7 CONECT C10 4 C6 H10 H10A H10B CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 O2 C22 H23 H23A CONECT C24 4 O2 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O4 C26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HB10 1 B10 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H2A 1 C2 CONECT H22A 1 C22 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H3A 1 C3 CONECT H23A 1 C23 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H4A 1 C4 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H26 1 C26 CONECT H6A 1 C6 CONECT H26A 1 C26 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H7A 1 C7 CONECT H27A 1 C27 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HB1 1 B1 CONECT HB2 1 B2 CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 10R 73 HETNAM 10R 1-(2-[(R)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr HETNAM 2 10R oxyheptyl)-1,12-dicarba-closo-dodecaborane FORMUL 10R C17 H42 B10 O4 RESIDUE 10S 73 CONECT O1 2 C9 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C23 C24 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C25 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C27 HO4 CONECT C5 4 C4 C9 H5 H5A CONECT C6 4 C9 C10 H6 H6A CONECT C7 4 C8 C9 H7 H7A CONECT C8 4 C7 H8 H8A H8B CONECT C9 4 O1 C5 C6 C7 CONECT C10 4 C6 H10 H10A H10B CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 O2 C22 H23 H23A CONECT C24 4 O2 C25 H24 H24A CONECT C25 4 O3 C24 C26 H25 CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 O4 C26 H27 H27A CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT HB10 1 B10 CONECT H25 1 C25 CONECT H2 1 C2 CONECT H22 1 C22 CONECT H2A 1 C2 CONECT H22A 1 C22 CONECT H3 1 C3 CONECT H23 1 C23 CONECT H3A 1 C3 CONECT H23A 1 C23 CONECT H4 1 C4 CONECT H24 1 C24 CONECT H4A 1 C4 CONECT H24A 1 C24 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H26 1 C26 CONECT H6A 1 C6 CONECT H26A 1 C26 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H7A 1 C7 CONECT H27A 1 C27 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT HB1 1 B1 CONECT HB2 1 B2 CONECT HB3 1 B3 CONECT HB4 1 B4 CONECT HB5 1 B5 CONECT HB6 1 B6 CONECT HB7 1 B7 CONECT HB8 1 B8 CONECT HB9 1 B9 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 10S 73 HETNAM 10S 1-(2-[(S)-2,4-Dihydroxybutoxy]ethyl)-12-(5-ethyl-5-hydr HETNAM 2 10S oxyheptyl)-1,12-dicarba-closo-dodecaborane FORMUL 10S C17 H42 B10 O4 RESIDUE 10T 47 CONECT C4 4 C5 C2 H4 H4A CONECT C5 3 C4 C17 N6 CONECT C7 3 C8 C12 N6 CONECT C8 4 C7 H8 H8A H8B CONECT C13 3 O14 O15 C12 CONECT C17 3 C5 C16 C18 CONECT C20 3 C21 C26 C16 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 4 C23 H24 H24A H24B CONECT C26 3 C20 C25 H26 CONECT O14 1 C13 CONECT O15 2 C13 HO15 CONECT C12 3 C7 C13 C16 CONECT C16 3 C17 C20 C12 CONECT C23 3 C22 C24 C25 CONECT C25 3 C26 C23 H25 CONECT C18 4 C17 N19 H18 H18A CONECT N19 3 C18 HN19 HN1A CONECT C2 4 C4 C1 C3 H2 CONECT C1 4 C2 H1 H1A H1B CONECT C3 4 C2 H3 H3A H3B CONECT N6 2 C5 C7 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT HO15 1 O15 CONECT H25 1 C25 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN19 1 N19 CONECT HN1A 1 N19 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 10T 47 HETSYN 10T TAK-986 HETNAM 10T 5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methyl HETNAM 2 10T propyl)pyridine-3-carboxic acid FORMUL 10T C19 H24 N2 O2 RESIDUE 10U 56 CONECT C14 3 O32 C15 N1 CONECT O32 1 C14 CONECT C15 4 C14 N16 H15 H15A CONECT N16 3 C15 C17 HN16 CONECT C17 4 N16 C21 C18 H17 CONECT C21 4 C17 C20 H21 H21A CONECT C20 4 C21 C19 H20 H20A CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C17 C19 H18 H18A CONECT N1 3 C14 C2 C5 CONECT C2 4 N1 C7 C3 H2 CONECT C7 3 C2 O22 N23 CONECT O22 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C31 C27 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H27 1 C27 CONECT H26 1 C26 END HET 10U 56 HETSYN 10U (2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methy HETSYN 2 10U l]benzyl}pyrrolidine-2-carboxamide HETNAM 10U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)et HETNAM 2 10U hanoyl)pyrrolidine-2-carboxamide FORMUL 10U C20 H29 N5 O2 RESIDUE 10V 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 S1 C11 CONECT S1 2 C9 C10 CONECT C10 3 C7 S1 H6 CONECT C11 4 C9 C12 N2 C15 CONECT C12 4 C11 C13 C18 H7 CONECT C13 3 C12 N1 O1 CONECT N1 3 C13 C14 C16 CONECT C14 3 N1 N2 N3 CONECT N2 3 C11 C14 H23 CONECT N3 2 C14 H8 CONECT C15 4 C11 N5 H10 H11 CONECT C16 4 N1 H12 H13 H14 CONECT O1 1 C13 CONECT C17 2 C3 N4 CONECT N4 1 C17 CONECT C18 4 C12 N5 H15 H16 CONECT N5 3 C15 C18 C21 CONECT C19 3 C20 C24 H17 CONECT C20 3 C19 C21 O2 CONECT C21 3 N5 C20 N6 CONECT C23 3 C24 N6 H18 CONECT C24 3 C19 C23 H19 CONECT C25 4 O2 H20 H21 H22 CONECT O2 2 C20 C25 CONECT N6 2 C21 C23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 N3 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 N2 END HET 10V 55 HETNAM 10V 3-{5-[(2E,4aR,7aR)-2-imino-6-(3-methoxypyridin-2-yl)-3- HETNAM 2 10V methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl HETNAM 3 10V ]thiophen-3-yl}benzonitrile FORMUL 10V C24 H22 N6 O2 S1 RESIDUE 10W 52 CONECT C1 3 N1 O1 C4 CONECT N1 3 C1 C2 C3 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C5 H21 CONECT N3 2 C2 H1 CONECT C3 4 N1 H3 H4 H5 CONECT O1 1 C1 CONECT C4 4 C1 C5 C7 H6 CONECT C5 4 N2 C4 C6 C8 CONECT C6 4 C5 N4 H7 H8 CONECT N4 3 C6 C7 C19 CONECT C7 4 C4 N4 H9 H10 CONECT C8 3 C5 C9 S1 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 S1 C12 CONECT S1 2 C8 C11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C18 CONECT C15 3 C14 C16 F1 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 2 C14 N5 CONECT N5 1 C18 CONECT F1 1 C15 CONECT C19 3 N4 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C22 C24 H19 CONECT C24 3 C19 C23 H20 CONECT H1 1 N3 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 N2 END HET 10W 52 HETNAM 10W 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-ph HETNAM 2 10W enyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophe HETNAM 3 10W n-2-yl}benzonitrile FORMUL 10W C24 H20 F1 N5 O1 S1 RESIDUE 10X 51 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAD H4 H5 CONECT CAD 3 CAH CAF H6 CONECT CAF 3 CAD CAO H7 CONECT CAO 4 CAF CAT H8 H9 CONECT CAT 4 CAO OAR CAU H10 CONECT OAR 2 CAT CAU CONECT CAU 4 CAT OAR CAP H11 CONECT CAP 4 CAU CAG H12 H13 CONECT CAG 3 CAP CAE H14 CONECT CAE 3 CAG CAI H15 CONECT CAI 4 CAE CAJ H16 H17 CONECT CAJ 4 CAI CAK H18 H19 CONECT CAK 4 CAJ CAL H20 H21 CONECT CAL 4 CAK CAM H22 H23 CONECT CAM 4 CAL CAN H24 H25 CONECT CAN 4 CAM CAQ H26 H27 CONECT CAQ 4 CAN CAS H28 H29 CONECT CAS 3 CAQ OAC OAB CONECT OAC 1 CAS CONECT OAB 2 CAS H30 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAD CONECT H7 1 CAF CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAT CONECT H11 1 CAU CONECT H12 1 CAP CONECT H13 1 CAP CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAI CONECT H17 1 CAI CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAL CONECT H23 1 CAL CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAQ CONECT H29 1 CAQ CONECT H30 1 OAB END HET 10X 51 HETNAM 10X (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und HETNAM 2 10X ec-9-enoic acid FORMUL 10X C18 H30 O3 RESIDUE 10Y 51 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 3 C8 C10 H16 CONECT C10 3 C9 C11 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 O3 C13 H20 CONECT O3 2 C12 C13 CONECT C13 4 C12 O3 C14 H21 CONECT C14 4 C13 C15 H22 H23 CONECT C15 3 C14 C16 H24 CONECT C16 3 C15 C17 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C17 H28 H29 H30 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C14 CONECT H23 1 C14 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C18 CONECT H30 1 C18 END HET 10Y 51 HETNAM 10Y (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}und HETNAM 2 10Y ec-9-enoic acid FORMUL 10Y C18 H30 O3 RESIDUE 10Z 52 CONECT C29 4 O28 H1 H2 H3 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H4 H5 CONECT C26 4 C27 N25 H6 H7 CONECT N25 3 C26 C24 H8 CONECT C24 4 N25 C18 H10 H11 CONECT C18 3 C24 C20 C19 CONECT C20 3 C18 C22 H12 CONECT C22 3 C20 C23 H13 CONECT C23 3 C22 C21 N17 CONECT C21 3 C23 C19 H14 CONECT C19 3 C18 C21 H15 CONECT N17 3 C23 C8 H16 CONECT C8 3 N17 N10 N7 CONECT N10 2 C8 C12 CONECT C12 3 N10 C14 C11 CONECT C14 3 C12 C13 H17 CONECT C13 3 C14 C15 H18 CONECT C15 3 C13 C16 C2 CONECT C16 3 C15 C11 H19 CONECT C11 3 C12 C16 C9 CONECT C9 3 C11 N7 H20 CONECT N7 2 C8 C9 CONECT C2 3 C15 C4 C1 CONECT C4 3 C2 C6 H21 CONECT C6 3 C4 N5 H22 CONECT N5 2 C6 C3 CONECT C3 3 N5 C1 H23 CONECT C1 3 C2 C3 H24 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 N25 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C19 CONECT H16 1 N17 CONECT H17 1 C14 CONECT H18 1 C13 CONECT H19 1 C16 CONECT H20 1 C9 CONECT H21 1 C4 CONECT H22 1 C6 CONECT H23 1 C3 CONECT H24 1 C1 END HET 10Z 52 HETNAM 10Z N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin- HETNAM 2 10Z 4-yl)quinazolin-2-amine FORMUL 10Z C23 H23 N5 O1 RESIDUE 110 78 CONECT N1 3 C1 C14 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT O3 2 C10 C9 CONECT C10 4 O3 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C9 3 O3 O2 C3 CONECT O2 1 C9 CONECT C14 3 N1 O4 C15 CONECT O4 1 C14 CONECT C17 3 C18 C16 H17 CONECT C18 3 C17 N3 C19 CONECT N3 3 C18 C15 C20 CONECT C15 3 C14 N3 C16 CONECT C16 3 C17 C15 H16 CONECT C21 4 C20 N4 H211 H212 CONECT C20 3 N3 C21 O5 CONECT S1 4 O6 O7 C22 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT C24 3 C23 C29 H24 CONECT C23 3 C24 C22 C26 CONECT C22 4 S1 C23 H221 H222 CONECT C26 3 C23 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT O5 1 C20 CONECT C19 4 C18 N4 H191 H192 CONECT N4 3 C21 S1 C19 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C2 4 C1 C4 C8 H2 CONECT C4 4 C2 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 C7 H6 CONECT N2 3 C6 HD21 HD22 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C2 C7 H81 H82 CONECT C3 4 C1 C9 O1 H3 CONECT O1 2 C3 HO1 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H2 1 C2 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT HD21 1 N2 CONECT HD22 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H3 1 C3 CONECT HO1 1 O1 END HET 110 78 HETSYN 110 BCH-10556 HETNAM 110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETH HETNAM 2 110 ANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6 HETNAM 3 110 -CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER FORMUL 110 C28 H38 N4 O7 S RESIDUE 111 53 CONECT O5 1 S2 CONECT S2 4 O5 O4 C13 N2 CONECT O4 1 S2 CONECT C13 4 S2 H131 H132 H133 CONECT N2 3 S2 C17 HN2 CONECT C17 4 N2 C11 C9 H17 CONECT C11 4 C17 N1 H111 H112 CONECT C9 4 C17 C8 H91 H92 CONECT C8 4 C9 C20 N1 H8 CONECT C20 3 C8 OB NA CONECT OB 1 C20 CONECT NA 3 C20 OA HNA CONECT OA 2 NA HOA CONECT N1 3 C11 C8 S1 CONECT S1 4 N1 O1 O2 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C1 3 S1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O3 2 C4 C7 CONECT C7 4 O3 C10 H71 H72 CONECT C10 4 C7 C12 H101 H102 CONECT C12 4 C10 C14 H121 H122 CONECT C14 4 C12 H141 H142 H143 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 C8 CONECT HNA 1 NA CONECT HOA 1 OA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 111 53 HETNAM 111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO HETNAM 2 111 -(4S)-METHANESULFONYLAMINO-PYRROLIDINE FORMUL 111 C16 H25 N3 O7 S2 RESIDUE 112 54 CONECT NS 3 C2S HNS1 HNS2 CONECT C2S 3 NS O2S C1S CONECT O2S 1 C2S CONECT C1S 4 C2S S1G H1S1 H1S2 CONECT PG 4 S1G O2G O3G O3B CONECT S1G 2 C1S PG CONECT O2G 2 PG HOG2 CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HNS1 1 NS CONECT HNS2 1 NS CONECT H1S1 1 C1S CONECT H1S2 1 C1S CONECT HOG2 1 O2G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 112 54 HETNAM 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACE HETNAM 2 112 TAMIDYL-DIESTER FORMUL 112 C12 H19 N6 O13 P3 S RESIDUE 113 37 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O8 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 C18 CONECT C6 3 C1 C5 O16 CONECT O8 2 C3 C9 CONECT C9 3 O8 C10 C12 CONECT C10 3 C9 C11 C15 CONECT C11 3 C4 C10 O31 CONECT C12 4 C9 C13 H121 H122 CONECT C13 4 C12 O14 C26 H13 CONECT O14 2 C13 C15 CONECT C15 4 C10 O14 O20 H15 CONECT O16 2 C6 H16 CONECT O17 2 C1 H17 CONECT C18 3 C5 O19 O30 CONECT O19 2 C18 H19 CONECT O20 2 C15 C22 CONECT C22 4 O20 H221 H222 H223 CONECT C26 4 C13 H261 H262 H263 CONECT O30 1 C18 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H19 1 O19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 113 37 HETNAM 113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO-1H HETNAM 2 113 ,3H-PYRANO[4,3-B]CHROMENE-9-CARBOXYLIC ACID FORMUL 113 C15 H14 O8 RESIDUE 114 65 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT O3 2 C3 HO3 CONECT O5 2 C5 HO5 CONECT O14 2 C14 C18 CONECT O18 1 C18 CONECT C1 3 O1A O1B C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C13 H8 CONECT C9 4 C8 C10 C9A H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 H9A1 H9A2 H9A3 CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C19 H221 H222 H223 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H9A1 1 C9A CONECT H9A2 1 C9A CONECT H9A3 1 C9A CONECT H19 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 END HET 114 65 HETSYN 114 Hydrolyzed Compactin; Hydrolyzed Mevastatin HETNAM 114 (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2 HETNAM 2 114 S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthal HETNAM 3 114 en-1-yl]h eptanoic acid FORMUL 114 C23 H36 O6 RESIDUE 115 56 CONECT C10 3 C15 C11 C8 CONECT C15 3 C10 C14 N1 CONECT C14 3 C15 C13 H1 CONECT C13 3 C14 C12 H2 CONECT C12 3 C13 C11 H3 CONECT C11 3 C10 C12 H4 CONECT C8 3 C10 C9 C81 CONECT C9 3 C8 N1 C7 CONECT N1 3 C15 C9 C91 CONECT C83 3 C82 C84 H5 CONECT C82 3 C83 C81 H6 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H7 CONECT C85 3 C86 C84 H8 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 1 C1 CONECT O1A 2 C1 H9 CONECT O3 2 C3 H10 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H11 H12 CONECT C3 4 O3 C2 C4 H13 CONECT C4 4 C3 C5 H14 H15 CONECT C5 4 C4 C6 O5 H16 CONECT C6 3 C5 C7 H17 CONECT C7 3 C9 C6 H18 CONECT C91 4 N1 C92 C93 H19 CONECT C92 4 C91 H20 H21 H22 CONECT C93 4 C91 H23 H24 H25 CONECT O5 2 C5 H26 CONECT H1 1 C14 CONECT H2 1 C13 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C83 CONECT H6 1 C82 CONECT H7 1 C86 CONECT H8 1 C85 CONECT H9 1 O1A CONECT H10 1 O3 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C5 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C91 CONECT H20 1 C92 CONECT H21 1 C92 CONECT H22 1 C92 CONECT H23 1 C93 CONECT H24 1 C93 CONECT H25 1 C93 CONECT H26 1 O5 END HET 115 56 HETSYN 115 FLUVASTATIN HETNAM 115 (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-ind HETNAM 2 115 ol-2-yl]-3,5-dihydroxyhept-6-enoic acid FORMUL 115 C24 H26 F1 N1 O4 RESIDUE 116 69 CONECT C14 4 O13 H141 H142 H143 CONECT O13 2 C14 C13 CONECT C13 4 O13 C11 H131 H132 CONECT C15 4 C17 C16 C12 H15 CONECT C17 4 C15 H171 H172 H173 CONECT C16 4 C15 H161 H162 H163 CONECT C8 3 C10 C11 C81 CONECT C10 3 C8 C9 C7 CONECT C9 3 C10 N1 C91 CONECT N1 2 C9 C12 CONECT C12 3 C15 N1 C11 CONECT C11 3 C13 C8 C12 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C8 C82 C86 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT O1B 1 C1 CONECT O1A 2 C1 H1A CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C10 C6 H71 H72 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 H921 H922 H923 CONECT C93 4 C91 H931 H932 H933 CONECT O5 2 C5 HO5 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H15 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H1A 1 O1A CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H91 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT HO5 1 O5 END HET 116 69 HETSYN 116 CERIVASTATIN HETNAM 116 7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL- HETNAM 2 116 PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 116 C26 H36 F1 N1 O5 RESIDUE 117 76 CONECT C17 3 C12 C16 H17 CONECT C12 3 C17 C13 C10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT C83 3 C82 C84 H83 CONECT C82 3 C83 C81 H82 CONECT C81 3 C82 C86 C8 CONECT C86 3 C81 C85 H86 CONECT C85 3 C86 C84 H85 CONECT C84 3 C83 C85 F1 CONECT F1 1 C84 CONECT C8 3 C81 N1 C10 CONECT C19 3 C20 C24 N2 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT O1B 2 C1 H1B CONECT O1A 1 C1 CONECT O3 2 C3 HO3 CONECT C1 3 O1B O1A C2 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 N1 H71 H72 CONECT N1 3 C8 C7 C9 CONECT C10 3 C12 C8 C11 CONECT C11 3 C10 C18 C9 CONECT C18 3 C11 N2 O18 CONECT N2 3 C19 C18 HN2 CONECT O18 1 C18 CONECT C9 3 N1 C11 C91 CONECT C91 4 C9 C93 C92 H91 CONECT C93 4 C91 H931 H932 H933 CONECT C92 4 C91 H921 H922 H923 CONECT O5 2 C5 HO5 CONECT H17 1 C17 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H83 1 C83 CONECT H82 1 C82 CONECT H86 1 C86 CONECT H85 1 C85 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H1B 1 O1B CONECT HO3 1 O3 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HN2 1 N2 CONECT H91 1 C91 CONECT H931 1 C93 CONECT H932 1 C93 CONECT H933 1 C93 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT HO5 1 O5 END HET 117 76 HETSYN 117 ATORVASTATIN HETNAM 117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCAR HETNAM 2 117 BAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID FORMUL 117 C33 H35 F1 N2 O5 RESIDUE 118 45 CONECT SB 4 C1A C1C C1D C1B CONECT C1A 3 SB C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 SB C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 SB C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 SB C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 118 45 HETNAM 118 TETRAPHENYLANTIMONIUM ION FORMUL 118 C24 H20 Sb1 1+ RESIDUE 119 45 CONECT P 4 C1A C1C C1D C1B CONECT C1A 3 P C2A C6A CONECT C2A 3 C1A C3A H2A CONECT C3A 3 C2A C4A H3A CONECT C4A 3 C3A C5A H4A CONECT C5A 3 C4A C6A H5A CONECT C6A 3 C1A C5A H6A CONECT C1C 3 P C6C C2C CONECT C6C 3 C1C C5C H6C CONECT C5C 3 C6C C4C H5C CONECT C4C 3 C5C C3C H4C CONECT C3C 3 C4C C2C H3C CONECT C2C 3 C1C C3C H2C CONECT C1D 3 P C6D C2D CONECT C6D 3 C1D C5D H6D CONECT C5D 3 C6D C4D H5D CONECT C4D 3 C5D C3D H4D CONECT C3D 3 C4D C2D H3D CONECT C2D 3 C1D C3D H2D CONECT C6B 3 C5B C1B H6B CONECT C5B 3 C6B C4B H5B CONECT C4B 3 C5B C3B H4B CONECT C3B 3 C4B C2B H3B CONECT C2B 3 C3B C1B H2B CONECT C1B 3 P C6B C2B CONECT H2A 1 C2A CONECT H3A 1 C3A CONECT H4A 1 C4A CONECT H5A 1 C5A CONECT H6A 1 C6A CONECT H6C 1 C6C CONECT H5C 1 C5C CONECT H4C 1 C4C CONECT H3C 1 C3C CONECT H2C 1 C2C CONECT H6D 1 C6D CONECT H5D 1 C5D CONECT H4D 1 C4D CONECT H3D 1 C3D CONECT H2D 1 C2D CONECT H6B 1 C6B CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT H3B 1 C3B CONECT H2B 1 C2B END HET 119 45 HETNAM 119 TETRAPHENYLPHOSPHONIUM ION FORMUL 119 C24 H20 P1 1+ RESIDUE 11A 35 CONECT CAA 4 CAD HAA1 HAA2 HAA3 CONECT CAD 4 CAA CAE HAD1 HAD2 CONECT CAE 4 CAD CAF HAE1 HAE2 CONECT CAF 4 CAE CAG HAF1 HAF2 CONECT CAG 4 CAF CAH HAG1 HAG2 CONECT CAH 4 CAG CAI HAH1 HAH2 CONECT CAI 4 CAH CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 3 CAL OAC OAB CONECT OAC 2 CAM HAC CONECT OAB 1 CAM CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC 1 OAC END HET 11A 35 HETNAM 11A UNDECANOIC ACID FORMUL 11A C11 H22 O2 RESIDUE 11B 66 CONECT C39 3 C40 C38 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C38 H43 CONECT C38 3 C39 C43 C35 CONECT C35 4 C38 O34 H351 H352 CONECT O34 2 C35 C32 CONECT C32 3 O34 O33 N31 CONECT O33 1 C32 CONECT N31 3 C32 C25 HN31 CONECT C25 4 N31 C26 P24 H25 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 H301 H302 H303 CONECT P24 4 C25 O36 O37 O23 CONECT O36 1 P24 CONECT O37 2 P24 HO37 CONECT O23 2 P24 C1 CONECT C1 4 O23 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 N9 CONECT N9 3 C7 C10 HN9 CONECT C10 3 N9 N12 N11 CONECT N12 2 C10 HN12 CONECT N11 3 C10 H111 H112 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H351 1 C35 CONECT H352 1 C35 CONECT HN31 1 N31 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT HO37 1 O37 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT HN12 1 N12 CONECT H111 1 N11 CONECT H112 1 N11 END HET 11B 66 HETNAM 11B (5R,6S,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-6-HY HETNAM 2 11B DROXY-3-OXO-5-PENTYL-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHA HETNAM 3 11B NONAN-9-OIC ACID 6-OXIDE FORMUL 11B C23 H31 N4 O7 P1 RESIDUE 11C 22 CONECT C 3 O CA OXT CONECT N 3 CA HN HNA CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAF HB HBA CONECT OAB 2 CAI HOAB CONECT OAD 1 CAI CONECT CAF 4 CB CAG HAF HAFA CONECT CAG 4 CAF CAI HAG HAGA CONECT CAI 3 OAB OAD CAG CONECT OXT 2 C HOXT CONECT HN 1 N CONECT HNA 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HOAB 1 OAB CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HOXT 1 OXT END HET 11C 22 HETSYN 11C D-2-aminoadipate HETNAM 11C (2R)-2-aminohexanedioic acid FORMUL 11C C6 H11 N1 O4 RESIDUE 11D 64 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 S14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 C8 N11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C3 C9 H10 CONECT N11 3 C7 C12 C13 CONECT C12 4 N11 H12 H12A H12B CONECT C13 4 N11 H13 H13A H13B CONECT S14 4 C4 O15 O16 N17 CONECT O15 1 S14 CONECT O16 1 S14 CONECT N17 3 S14 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 3 C27 O29 O30 CONECT O29 1 C28 CONECT O30 2 C28 HO30 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HO30 1 O30 END HET 11D 64 HETSYN 11D 11-(Dansylamino)undecanoic acid HETNAM 11D 11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)u HETNAM 2 11D ndecanoic acid FORMUL 11D C23 H34 N2 O4 S1 RESIDUE 11E 26 CONECT O3 2 C9 H1 CONECT C9 3 O3 O2 C8 CONECT O2 1 C9 CONECT C8 4 C9 N1 H2 H3 CONECT N1 3 C8 C7 H4 CONECT C7 3 N1 O1 C3 CONECT O1 1 C7 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H5 CONECT C4 3 C3 C5 H6 CONECT C5 3 C4 S1 C6 CONECT S1 2 C5 C10 CONECT C6 3 C5 C1 N2 CONECT C1 3 C2 C6 H7 CONECT N2 2 C6 C10 CONECT C10 3 S1 N2 N3 CONECT N3 3 C10 H8 H9 CONECT H1 1 O3 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N1 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C1 CONECT H8 1 N3 CONECT H9 1 N3 END HET 11E 26 HETNAM 11E N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine FORMUL 11E C10 H9 N3 O3 S1 RESIDUE 11F 49 CONECT C1K 3 C1I C1V H1K CONECT C1I 3 C1K C1H H1I CONECT C1H 3 C1I C1J H1H CONECT C1J 3 C1H C1L H1J CONECT C1L 3 C1J C1V H1L CONECT C1V 3 C1K C1L C1Z CONECT C1Z 3 C1V C1Y C1N CONECT C1Y 3 C1Z C1O O1R CONECT C1O 3 C1Y C1W H1O CONECT O1R 2 C1Y C1A CONECT C1A 4 O1R H1A H1AA H1AB CONECT C1N 3 C1Z C1M H1N CONECT C1M 3 C1N C1W H1M CONECT C1W 3 C1O C1M C2A CONECT C2A 4 C1W C1C C1G H2A CONECT C1C 4 C2A H1C H1CA H1CB CONECT C1G 2 C2A C1F CONECT C1F 2 C1G C5 CONECT C5 3 C1F C6 C4 CONECT C6 3 C5 C1B N1 CONECT C1B 4 C6 H1B H1BA H1BB CONECT N1 2 C6 C2 CONECT C2 3 N1 N1D N3 CONECT N1D 3 C2 HN1D HN1A CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N1E CONECT N1E 3 C4 HN1E HN1B CONECT H1K 1 C1K CONECT H1I 1 C1I CONECT H1H 1 C1H CONECT H1J 1 C1J CONECT H1L 1 C1L CONECT H1O 1 C1O CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1AB 1 C1A CONECT H1N 1 C1N CONECT H1M 1 C1M CONECT H2A 1 C2A CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H1CB 1 C1C CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H1BB 1 C1B CONECT HN1D 1 N1D CONECT HN1A 1 N1D CONECT HN1E 1 N1E CONECT HN1B 1 N1E END HET 11F 49 HETSYN 11F 2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl] HETSYN 2 11F -6-methylpyrimidine HETNAM 11F 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth HETNAM 2 11F ylpyrimidine-2,4-diamine FORMUL 11F C22 H22 N4 O1 RESIDUE 11G 39 CONECT O18 1 C8 CONECT C8 3 O18 N7 C9 CONECT N7 3 C8 C19 C2 CONECT C19 4 N7 H1 H2 H3 CONECT C2 3 N7 C3 C1 CONECT C9 4 C8 C16 N10 H4 CONECT C16 4 C9 C17 H5 H6 CONECT C17 4 C16 H7 H8 H9 CONECT N10 3 C9 C11 C3 CONECT C11 4 N10 C15 C12 H10 CONECT C15 4 C11 C14 H11 H12 CONECT C14 4 C15 C13 H13 H14 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C3 3 C2 N10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 H19 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H20 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C9 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C5 CONECT H20 1 C1 END HET 11G 39 HETNAM 11G (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin HETNAM 2 11G -6(5H)-one FORMUL 11G C14 H20 N4 O1 RESIDUE 11H 32 CONECT O01 1 S02 CONECT S02 4 O01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 2 S02 H7 CONECT C05 3 S02 C06 C24 CONECT C06 3 C05 C07 H1 CONECT C07 3 C06 C08 H2 CONECT C08 3 C07 C09 C23 CONECT C09 3 C08 O10 C11 CONECT O10 1 C09 CONECT C11 3 C09 C12 C16 CONECT C12 3 C11 C13 C21 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 S17 CONECT C16 3 C11 C15 H5 CONECT S17 4 C15 O18 O19 O20 CONECT O18 1 S17 CONECT O19 2 S17 H8 CONECT O20 1 S17 CONECT C21 3 C12 O22 C23 CONECT O22 1 C21 CONECT C23 3 C08 C21 C24 CONECT C24 3 C05 C23 H6 CONECT H1 1 C06 CONECT H2 1 C07 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C24 CONECT H7 1 O04 CONECT H8 1 O19 END HET 11H 32 HETNAM 11H 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid FORMUL 11H C14 H8 O8 S2 RESIDUE 11I 59 CONECT C1 4 O2 H1 H2 H3 CONECT C3 3 C5 O2 O4 CONECT C5 3 C3 C7 O6 CONECT C7 3 C5 C8 H4 CONECT C8 3 C7 C10 O9 CONECT C10 4 C8 C11 C19 C31 CONECT C11 4 C10 C12 H5 H6 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C17 CL1 CONECT C17 3 C15 C18 H9 CONECT C18 3 C12 C17 H10 CONECT C19 4 C10 C20 H11 H12 CONECT C20 4 C19 N21 H13 H14 CONECT C22 4 C23 N21 H15 H16 CONECT C23 3 C22 C24 C29 CONECT C24 3 C23 C25 C26 CONECT C25 4 C24 H17 H18 H19 CONECT C26 3 C24 C27 H20 CONECT C27 3 C26 C28 H21 CONECT C28 3 C27 C29 H22 CONECT C29 3 C23 C28 H23 CONECT C30 4 C31 N21 H24 H25 CONECT C31 4 C10 C30 H26 H27 CONECT N21 3 C20 C22 C30 CONECT O2 2 C1 C3 CONECT O4 1 C3 CONECT O6 2 C5 H29 CONECT O9 1 C8 CONECT CL1 1 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H29 1 O6 END HET 11I 59 HETNAM 11I methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)pipe HETNAM 2 11I ridin-4-yl)-2-hydroxy-4-oxobut-2-enoate FORMUL 11I C25 H28 Cl1 N1 O4 RESIDUE 11J 36 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT O 1 C7 CONECT C1 3 I C2 C6 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 3 C10 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 END HET 11J 36 HETNAM 11J N-biphenyl-3-yl-2-iodobenzamide FORMUL 11J C19 H14 I1 N1 O1 RESIDUE 11K 52 CONECT N1 3 N2 CAX HN1 CONECT N2 2 N1 CAW CONECT N3 3 CAT CAW HN3 CONECT N4 3 CAL CAM CAN CONECT OAA 1 CAT CONECT CAB 3 CAD CAU HAB CONECT CAC 3 CAE CAU HAC CONECT CAD 3 CAB CAV HAD CONECT CAE 3 CAC CAV HAE CONECT CAF 3 CAW CAX HAF CONECT CAG 4 CAH CAL HAG HAGA CONECT CAH 4 CAG CAM HAH HAHA CONECT CAI 4 CAN OAS HAI HAIA CONECT CAJ 4 CAK CAY HAJ HAJA CONECT CAK 4 CAJ CAY HAK HAKA CONECT CAL 4 N4 CAG HAL HALA CONECT CAM 4 N4 CAH HAM HAMA CONECT CAN 4 N4 CAI HAN HANA CONECT CAO 4 CAT CAU HAO HAOA CONECT OAS 2 CAI CAV CONECT CAT 3 N3 OAA CAO CONECT CAU 3 CAB CAC CAO CONECT CAV 3 CAD CAE OAS CONECT CAW 3 N2 N3 CAF CONECT CAX 3 N1 CAF CAY CONECT CAY 4 CAJ CAK CAX HAY CONECT HN3 1 N3 CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAY 1 CAY CONECT HN1 1 N1 END HET 11K 52 HETNAM 11K N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(2-pyrrolidin-1- HETNAM 2 11K ylethoxy)phenyl]acetamide FORMUL 11K C20 H26 N4 O2 RESIDUE 11M 53 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C30 CONECT C8 4 C15 O13 H8 H8A CONECT C10 4 C15 C11 H10 H10A CONECT C13 4 N22 C14 H13 H13A CONECT C15 4 C8 C10 C2 C14 CONECT C17 3 N22 O61 C39 CONECT C22 3 C42 S44 S59 CONECT C24 3 C42 C25 H24 CONECT C26 3 C25 C27 H26 CONECT C1 3 C6 C2 H1 CONECT C2 3 C15 C1 C3 CONECT C3 3 C4 C2 O13 CONECT O13 2 C8 C3 CONECT C11 4 C10 N22 H11 H11A CONECT N22 3 C13 C17 C11 CONECT C14 4 C13 C15 H14 H14A CONECT O61 1 C17 CONECT C30 4 C6 N64 H30 H30A CONECT N64 3 C30 HN64 HN6A CONECT C39 3 C17 C41 S44 CONECT C41 3 C39 C42 C27 CONECT C42 3 C22 C24 C41 CONECT S44 2 C22 C39 CONECT C25 3 C24 C26 H25 CONECT C27 3 C26 C41 H27 CONECT S59 2 C22 C29 CONECT C29 4 S59 H29 H29A H29B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT HN64 1 N64 CONECT HN6A 1 N64 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 11M 53 HETNAM 11M 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbony HETNAM 2 11M l}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine FORMUL 11M C23 H24 N2 O2 S2 RESIDUE 11N 50 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 C15 CONECT C6 3 C5 C1 H6 CONECT C7 4 C8 C10 C3 C14 CONECT C8 4 C7 O15 H8 H8A CONECT C10 4 C7 C11 H10 H10A CONECT C13 4 N22 C14 H13 H13A CONECT C15 4 C5 N33 H15 H15A CONECT C17 3 N22 O37 C19 CONECT C20 3 C19 C41 H20 CONECT C22 3 C41 C23 H22 CONECT C24 3 C23 C25 H24 CONECT C26 3 C41 C25 H26 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 O15 CONECT C3 3 C4 C7 C2 CONECT O15 2 C8 C2 CONECT C11 4 C10 N22 H11 H11A CONECT N22 3 C13 C17 C11 CONECT C14 4 C7 C13 H14 H14A CONECT N33 3 C15 HN33 HN3A CONECT O37 1 C17 CONECT C19 3 C17 C20 H19 CONECT C41 3 C20 C22 C26 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN33 1 N33 CONECT HN3A 1 N33 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 C25 END HET 11N 50 HETNAM 11N 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperid HETNAM 2 11N in]-5-yl]methanamine FORMUL 11N C22 H24 N2 O2 RESIDUE 11O 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 4 C10 C12 O21 H111 CONECT C12 4 C11 C13 O22 H121 CONECT C13 4 C12 C14 O22 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H2O1 CONECT O21 2 C11 H211 CONECT O22 2 C12 C13 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2O1 1 O20 CONECT H211 1 O21 END HET 11O 54 HETNAM 11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID FORMUL 11O C18 H32 O4 RESIDUE 11P 32 CONECT O5 2 P4 HO5 CONECT O6 1 P4 CONECT O7 2 P4 HO7 CONECT O8 2 P1 HO8 CONECT P4 4 O5 O6 O7 C1 CONECT C1 4 P4 O2 P1 C3 CONECT O2 2 C1 HO2 CONECT P1 4 O8 C1 O10 O9 CONECT O10 1 P1 CONECT O9 2 P1 HO9 CONECT C3 4 C1 C16 C27 H3 CONECT C16 4 C3 C17 H161 H162 CONECT C17 4 C16 C23 H171 H172 CONECT C23 3 C17 C26 C27 CONECT C26 3 C23 C29 H26 CONECT C29 3 C26 N25 H29 CONECT N25 2 C29 C28 CONECT C28 3 N25 C27 H28 CONECT C27 3 C3 C23 C28 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT HO9 1 O9 CONECT H3 1 C3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 END HET 11P 32 HETNAM 11P [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy) HETNAM 2 11P methylene]bis(phosphonic acid) FORMUL 11P C9 H13 N1 O7 P2 RESIDUE 11Q 36 CONECT N 3 CA CX CD CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT CB 4 CA CG H4 H5 CONECT O 1 C CONECT CX 4 N C1 H6 H7 CONECT C1 4 CX C6 C2 H8 CONECT C6 4 C1 C5 H9 H10 CONECT C5 4 C6 C4 H11 H12 CONECT C4 4 C5 C3 H13 H14 CONECT C3 4 C4 C2 H15 H16 CONECT C2 4 C1 C3 H17 H18 CONECT CD 4 N CG H19 H20 CONECT CG 4 CB CD H21 H22 CONECT HA 1 CA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CX CONECT H7 1 CX CONECT H8 1 C1 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C3 CONECT H16 1 C3 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 CD CONECT H20 1 CD CONECT H21 1 CG CONECT H22 1 CG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 11Q 36 HETNAM 11Q 1-(cyclohexylmethyl)-L-proline FORMUL 11Q C12 H21 N O2 RESIDUE 11R 115 CONECT CM2 4 NNG HM23 HM22 HM21 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4 NNG HM13 HM12 HM11 CONECT CNE 3 NNG CNF CND CONECT CNF 3 CNE CNA HNF CONECT CNA 3 CNF CNB OL5 CONECT CNB 3 CNA CNC HNB CONECT CNC 3 CNB CND HNC CONECT CND 3 CNE CNC HND CONECT OL5 2 CNA CX6 CONECT CX6 4 OL5 CX5 HX61 HX62 CONECT CX5 4 CX6 CX4 HX51 HX52 CONECT CX4 4 CX5 CX3 HX41 HX42 CONECT CX3 4 CX4 CX2 HX31 HX32 CONECT CX2 4 CX3 CL6 HX21 HX22 CONECT CL6 4 CX2 CL5 HL61 HL62 CONECT CL5 4 CL6 CL4 HL51 HL52 CONECT CL4 4 CL5 CL3 HL41 HL42 CONECT CL3 4 CL4 CL2 HL31 HL32 CONECT CL2 4 CL3 CL1 HL21 HL22 CONECT CL1 4 CL2 CAL HL11 HL12 CONECT CAL 3 CL1 CAK CAM CONECT CAK 3 CAL CAJ CAB CONECT CAJ 3 CAK CAI HAJ CONECT CAB 3 CAK CAC NAA CONECT CAC 3 CAB CAH NAD CONECT CAH 3 CAC CAI CAG CONECT CAI 3 CAJ CAH HAI CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAG CAE HAF CONECT CAE 3 CAF NAD HAE CONECT NAD 3 CAC CAE RU CONECT NAA 3 CAB CAN RU CONECT CAN 3 NAA CAM HAN CONECT CAM 3 CAL CAN HAM CONECT RU 6 NAD NAA NCL NCA CONECT RU 6 NBL NBA CONECT NCL 3 RU CCK CCG CONECT CCK 3 NCL CCJ HCK CONECT CCJ 3 CCK CCI HCJ CONECT CCI 3 CCJ CCH HCI CONECT CCG 3 NCL CCH CCF CONECT CCH 3 CCI CCG HCH CONECT CCF 3 CCG CCE NCA CONECT CCE 3 CCF CCD HCE CONECT CCD 3 CCE CCC HCD CONECT CCC 3 CCD CCB HCC CONECT CCB 3 CCC NCA HCB CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 3 NBL CBJ HBK CONECT CBJ 3 CBK CBI HBJ CONECT CBI 3 CBJ CBH HBI CONECT CBG 3 NBL CBH CBF CONECT CBH 3 CBI CBG HBH CONECT CBF 3 CBG CBE NBA CONECT CBE 3 CBF CBD HBE CONECT CBD 3 CBE CBC HBD CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC NBA HBB CONECT NBA 3 RU CBF CBB CONECT HM23 1 CM2 CONECT HM22 1 CM2 CONECT HM21 1 CM2 CONECT HM13 1 CM1 CONECT HM12 1 CM1 CONECT HM11 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT HX61 1 CX6 CONECT HX62 1 CX6 CONECT HX51 1 CX5 CONECT HX52 1 CX5 CONECT HX41 1 CX4 CONECT HX42 1 CX4 CONECT HX31 1 CX3 CONECT HX32 1 CX3 CONECT HX21 1 CX2 CONECT HX22 1 CX2 CONECT HL61 1 CL6 CONECT HL62 1 CL6 CONECT HL51 1 CL5 CONECT HL52 1 CL5 CONECT HL41 1 CL4 CONECT HL42 1 CL4 CONECT HL31 1 CL3 CONECT HL32 1 CL3 CONECT HL21 1 CL2 CONECT HL22 1 CL2 CONECT HL11 1 CL1 CONECT HL12 1 CL1 CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCJ 1 CCJ CONECT HCI 1 CCI CONECT HCH 1 CCH CONECT HCE 1 CCE CONECT HCD 1 CCD CONECT HCC 1 CCC CONECT HCB 1 CCB CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HBI 1 CBI CONECT HBH 1 CBH CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT HBB 1 CBB END HET 11R 115 HETSYN 11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~][3- HETSYN 2 11R {[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~N~1~ HETSYN 3 11R ,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)]RUTHENIUM HETNAM 11R RUTHENIUM WIRE, 11 CARBON LINKER FORMUL 11R C51 H55 N7 O Ru RESIDUE 11S 16 CONECT C8 3 C9 N7 H8 CONECT C9 3 C8 C5 H9 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C9 C4 C6 CONECT C6 3 C1 C5 N7 CONECT CL10 1 C3 CONECT N7 3 C8 C6 HN7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 END HET 11S 16 HETNAM 11S 5-chloro-1H-indole FORMUL 11S C8 H6 Cl1 N1 RESIDUE 11U 59 CONECT C14 3 O32 C15 N1 CONECT O32 1 C14 CONECT C15 4 C14 N5 H15 H15A CONECT N5 3 C15 C16 H20 CONECT C16 4 N5 C21 C17 H21 CONECT C21 4 C16 C20 H301 H31 CONECT C20 4 C21 C19 H28 H291 CONECT C19 4 C20 C18 H261 H271 CONECT C18 4 C19 C17 H241 H25 CONECT C17 4 C16 C18 H22 H23 CONECT N1 3 C14 C2 C5 CONECT C2 4 N1 C7 C3 H2 CONECT C7 3 C2 O22 N23 CONECT O22 1 C7 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 N1 C4 H5 H5A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C31 C29 CONECT C31 3 C28 N49 N48 CONECT N49 2 C31 HN49 CONECT N48 3 C31 HN48 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H20 1 N5 CONECT H21 1 C16 CONECT H301 1 C21 CONECT H31 1 C21 CONECT H28 1 C20 CONECT H291 1 C20 CONECT H261 1 C19 CONECT H271 1 C19 CONECT H241 1 C18 CONECT H25 1 C18 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN49 1 N49 CONECT HN48 1 N48 CONECT HN4A 1 N48 CONECT H29 1 C29 CONECT H30 1 C30 END HET 11U 59 HETSYN 11U (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl HETSYN 2 11U ]benzyl}pyrrolidine-2-carboxamide HETNAM 11U (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)eth HETNAM 2 11U anoyl)pyrrolidine-2-carboxamide FORMUL 11U C21 H31 N5 O2 RESIDUE 11V 61 CONECT CAP 4 CAM NBG H1 H2 CONECT CAM 4 CAP OAX H3 H4 CONECT OAX 2 CAM CAN CONECT CAN 4 OAX CAQ H5 H6 CONECT CAQ 4 CAN NBG H7 H8 CONECT NBG 3 CAP CAQ CAR CONECT CAR 4 NBG CAO H10 H11 CONECT CAO 4 CAR SAY H12 H13 CONECT SAY 2 CAO C2 CONECT C2 3 SAY N1 N3 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAW C5 CONECT NAW 3 C6 CAZ H14 CONECT CAZ 3 NAW CAH CAI CONECT CAH 3 CAZ CAD H15 CONECT CAD 3 CAH CAB H16 CONECT CAB 3 CAD CAE H17 CONECT CAE 3 CAB CAI H18 CONECT CAI 3 CAZ CAE H19 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBH CONECT C5 3 C6 C4 CAL CONECT CAL 3 C5 NAT H20 CONECT NAT 2 CAL NBH CONECT NBH 3 C4 NAT CAS CONECT CAS 4 NBH CBF H21 H22 CONECT CBF 4 CAS CLA CBA H23 CONECT CLA 1 CBF CONECT CBA 3 CBF CAJ CAK CONECT CAJ 3 CBA CAF H24 CONECT CAF 3 CAJ CAC H25 CONECT CAC 3 CAF CAG H26 CONECT CAG 3 CAC CAK H27 CONECT CAK 3 CBA CAG H28 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAN CONECT H6 1 CAN CONECT H7 1 CAQ CONECT H8 1 CAQ CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 NAW CONECT H15 1 CAH CONECT H16 1 CAD CONECT H17 1 CAB CONECT H18 1 CAE CONECT H19 1 CAI CONECT H20 1 CAL CONECT H21 1 CAS CONECT H22 1 CAS CONECT H23 1 CBF CONECT H24 1 CAJ CONECT H25 1 CAF CONECT H26 1 CAC CONECT H27 1 CAG CONECT H28 1 CAK END HET 11V 61 HETNAM 11V 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)e HETNAM 2 11V thyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-a HETNAM 3 11V mine FORMUL 11V C25 H27 Cl1 N6 O1 S1 RESIDUE 11W 48 CONECT CAK 3 CAI CAX H1 CONECT CAI 3 CAK CAH H2 CONECT CAH 3 CAI CAJ H3 CONECT CAJ 3 CAH CAL H4 CONECT CAL 3 CAJ CAX H5 CONECT CAX 3 CAK CAL NAS CONECT NAS 2 CAX NAT CONECT NAT 2 NAS CAY CONECT CAY 3 NAT CAP CAO CONECT CAP 3 CAY CAN H6 CONECT CAN 3 CAP CAW H7 CONECT CAO 3 CAY CAM H8 CONECT CAM 3 CAO CAW H9 CONECT CAW 3 CAN CAM CAG CONECT CAG 3 CAW CAF H10 CONECT CAF 3 CAG CD1 H11 CONECT CD1 4 CAF CG H12 H13 CONECT CG 4 CD1 CD2 CB H14 CONECT CD2 3 CG OAE OAC CONECT OAE 1 CD2 CONECT OAC 2 CD2 H15 CONECT CB 4 CG CA H16 H17 CONECT CA 4 CB C N H18 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H19 CONECT N 3 CA H20 H21 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 CAP CONECT H7 1 CAN CONECT H8 1 CAO CONECT H9 1 CAM CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CD1 CONECT H13 1 CD1 CONECT H14 1 CG CONECT H15 1 OAC CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CA CONECT H19 1 O CONECT H20 1 N CONECT H21 1 N END HET 11W 48 HETSYN 11W trans-GluAzo HETNAM 11W (4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en- HETNAM 2 11W 1-yl]-L-glutamic acid FORMUL 11W C20 H21 N3 O4 RESIDUE 11X 26 CONECT N1 2 C2 C6 CONECT C10 3 C11 C9 H10 CONECT C11 3 C10 C12 H11 CONECT C9 3 C10 C14 N8 CONECT C14 3 C9 C13 H14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 H13 CONECT C2 3 N1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C7 4 C3 N8 H7 H7A CONECT C3 3 C2 C4 C7 CONECT N8 3 C9 C7 HN8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN8 1 N8 END HET 11X 26 HETSYN 11X PHENYL-PYRIDIN-3-YLMETHYL-AMINE HETNAM 11X N-(pyridin-3-ylmethyl)aniline FORMUL 11X C12 H12 N2 RESIDUE 11Y 44 CONECT OAA 1 CAS CONECT CAS 3 OAA OAD CBC CONECT OAD 2 CAS H1 CONECT CBC 3 CAS CAQ CAY CONECT CAQ 3 CBC CBB H2 CONECT CAY 3 CBC CLA CAM CONECT CLA 1 CAY CONECT CAM 3 CAY CAN H3 CONECT CAN 3 CAM CBB H4 CONECT CBB 3 CAQ CAN NBE CONECT NBE 3 CBB CBD CAV CONECT CBD 4 NBE CBA CAW H5 CONECT CBA 3 CBD SAR CAP CONECT SAR 2 CBA CAO CONECT CAO 3 SAR CAX H6 CONECT CAX 3 CAO BRA CAP CONECT BRA 1 CAX CONECT CAP 3 CBA CAX H7 CONECT CAV 3 NBE OAC CAU CONECT OAC 1 CAV CONECT CAU 3 CAV OAE CAW CONECT OAE 2 CAU H8 CONECT CAW 3 CBD CAU CAT CONECT CAT 3 CAW OAB CAZ CONECT OAB 1 CAT CONECT CAZ 3 CAT CAK CAL CONECT CAK 3 CAZ CAI H9 CONECT CAI 3 CAK CAH H10 CONECT CAH 3 CAI CAJ H11 CONECT CAJ 3 CAH CAL H12 CONECT CAL 3 CAZ CAJ H13 CONECT H1 1 OAD CONECT H2 1 CAQ CONECT H3 1 CAM CONECT H4 1 CAN CONECT H5 1 CBD CONECT H6 1 CAO CONECT H7 1 CAP CONECT H8 1 OAE CONECT H9 1 CAK CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAJ CONECT H13 1 CAL END HET 11Y 44 HETNAM 11Y 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5- HETNAM 2 11Y oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-chlorobenzoic acid FORMUL 11Y C22 H13 Br1 Cl1 N1 O5 S1 RESIDUE 11Z 51 CONECT C4 4 C8 C1 H1 H2 CONECT C5 4 C7 C2 H3 H4 CONECT C6 4 C7 C3 H5 H6 CONECT C7 4 C5 C6 H7 H8 CONECT C8 4 C4 C9 H9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C9 C11 H13 H14 CONECT C11 4 C10 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C14 C16 H23 H24 CONECT O2 1 C17 CONECT C17 3 O2 O1 C16 CONECT O1 2 C17 H25 CONECT C16 4 C15 C17 H26 H27 CONECT C1 4 C4 C3 C2 H28 CONECT C3 4 C6 C1 H29 H30 CONECT C2 4 C5 C1 H31 H32 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 O1 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C1 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C2 CONECT H32 1 C2 END HET 11Z 51 HETNAM 11Z 11-cyclohexylundecanoic acid FORMUL 11Z C17 H32 O2 RESIDUE 120 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' N5' HC4' CONECT N5' 3 C4' C6' HN5' CONECT C6' 3 C1' N5' O6' CONECT O6' 1 C6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HN5' 1 N5' END HET 120 31 HETNAM 120 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 120 CARBOXAMIDINE FORMUL 120 C13 H12 N5 O1 1+ RESIDUE 121 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 N2' C6' CONECT N2' 2 C1' C3' CONECT C3' 3 N2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 121 31 HETNAM 121 2-(3-HYDROXY-PYRIDIN-2-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAM HETNAM 2 121 IDINE FORMUL 121 C13 H12 N5 O1 1+ RESIDUE 122 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 2 C4 C8 CONECT N4 3 C5 C8 HN4 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 122 32 HETNAM 122 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL 122 C14 H13 N4 O1 1+ RESIDUE 123 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CM3 CONECT CM3 4 O3' H3'1 H3'2 H3'3 CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT H3'1 1 CM3 CONECT H3'2 1 CM3 CONECT H3'3 1 CM3 CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 123 36 HETNAM 123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARB HETNAM 2 123 OXAMIDINE FORMUL 123 C15 H15 N4 O2 1+ RESIDUE 124 33 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC2' CONECT C3' 3 C2' C4' HC3' CONECT C4' 3 C3' C5' HC4' CONECT C5' 3 C4' C6' HC5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HC5' 1 C5' CONECT HO6 1 O6' END HET 124 33 HETNAM 124 2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE FORMUL 124 C15 H14 N3 O1 1+ RESIDUE 125 43 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' FC' HB'1 HB'2 CONECT FC' 1 CB' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' END HET 125 43 HETNAM 125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 125 C12 H18 F1 N2 O9 P1 RESIDUE 126 61 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' CD' CONECT CD' 4 OC' CE' HD'1 HD'2 CONECT CE' 4 CD' OF' HE'1 HE'2 CONECT OF' 2 CE' CG' CONECT CG' 4 OF' CH' HG'1 HG'2 CONECT CH' 4 CG' OI' HH'1 HH'2 CONECT OI' 2 CH' CK' CONECT CK' 4 OI' HK'1 HK'2 HK'3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HE'1 1 CE' CONECT HE'2 1 CE' CONECT HG'1 1 CG' CONECT HG'2 1 CG' CONECT HH'1 1 CH' CONECT HH'2 1 CH' CONECT HK'1 1 CK' CONECT HK'2 1 CK' CONECT HK'3 1 CK' END HET 126 61 HETNAM 126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'-MONOPHO HETNAM 2 126 SPHATE FORMUL 126 C17 H29 N2 O12 P1 RESIDUE 127 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CA' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' OC' HB'1 HB'2 CONECT OC' 2 CB' ND' CONECT ND' 3 OC' HD'1 HD'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD'1 1 ND' CONECT HD'2 1 ND' END HET 127 46 HETNAM 127 2'-O-AMINOOXY-ETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 127 C12 H20 N3 O10 P1 RESIDUE 128 62 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG HOG2 CONECT O3G 2 PG HOG3 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5' CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O3A 2 PB PA CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' C1F CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' C1F CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT C1F 4 O3' O2' C2F C6F CONECT C2F 3 C1F C3F N2F CONECT C3F 3 C2F C4F H3F CONECT C4F 3 C3F C5F N4F CONECT C5F 3 C4F C6F H5F CONECT C6F 3 C1F C5F N6F CONECT N2F 3 C2F O2F O3F CONECT N4F 3 C4F O4F O5F CONECT N6F 3 C6F O6F O7F CONECT O2F 1 N2F CONECT O3F 1 N2F CONECT O4F 1 N4F CONECT O5F 1 N4F CONECT O6F 1 N6F CONECT O7F 1 N6F CONECT HOG2 1 O2G CONECT HOG3 1 O3G CONECT HOB2 1 O2B CONECT HOA2 1 O2A CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 CONECT H3F 1 C3F CONECT H5F 1 C5F END HET 128 62 HETNAM 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE HETNAM 2 128 NINE-TRIPHOSPHATE FORMUL 128 C16 H16 N8 O19 P3 RESIDUE 129 18 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C4 4 P C3 H41 H42 CONECT C3 4 C4 N2 H31 H32 CONECT N2 3 C3 C1 O2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT O2 2 N2 HO2 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 CONECT HO2 1 O2 END HET 129 18 HETNAM 129 [2(FORMYL-HYDROXY-AMINO)-ETHYL]-PHOSPHONIC ACID FORMUL 129 C3 H8 N1 O5 P1 RESIDUE 12A 58 CONECT OP3 2 P HOP3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 CC HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 S2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT S2 2 C2 C2M CONECT C2M 4 S2 H2M1 H2M2 H2M3 CONECT CC 3 N6 OO N CONECT OO 1 CC CONECT N 3 CC CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 END HET 12A 58 HETNAM 12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE-5' HETNAM 2 12A -MONOPHOSPHATE FORMUL 12A C16 H23 N6 O11 P1 S1 RESIDUE 12B 20 CONECT CAA 3 CAB CAD CAC CONECT CAB 3 CAA CAF NAE CONECT CAF 3 CAB CAK HAF CONECT CAK 3 CAF CAJ HAK CONECT CAJ 3 CAK CAD HAJ CONECT CAD 3 CAA CAJ CAI CONECT CAI 3 CAD CAM HAI CONECT CAM 3 CAI CAH HAM CONECT CAH 3 CAM CAC HAH CONECT CAC 3 CAA CAH CAG CONECT CAG 3 CAC OAL NAE CONECT OAL 1 CAG CONECT NAE 3 CAB CAG HAE CONECT HAF 1 CAF CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAM 1 CAM CONECT HAH 1 CAH CONECT HAE 1 NAE END HET 12B 20 HETNAM 12B BENZO[CD]INDOL-2(1H)-ONE FORMUL 12B C11 H7 N1 O1 RESIDUE 12C 52 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 CL C4 CONECT CL 1 C3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 N1 CONECT N1 3 C6 C7 HN1 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N3 N4 CONECT C10 3 C1 C8 N2 CONECT N2 3 C10 C11 HN2 CONECT C11 4 N2 C18 C23 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 3 N3 C13 C14 CONECT C13 3 C12 N4 C17 CONECT N4 2 C9 C13 CONECT C14 3 C12 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C13 C16 H17 CONECT C18 4 C11 N5 H181 H182 CONECT N5 3 C18 C19 C21 CONECT C19 4 N5 C20 H191 H192 CONECT C20 4 C19 C23 H201 H202 CONECT C21 4 N5 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C11 C20 C22 H23 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 END HET 12C 52 HETNAM 12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMI HETNAM 2 12C DAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE FORMUL 12C C23 H22 Cl1 N5 O1 RESIDUE 12D 58 CONECT P1 4 O1 O2 O3 O6 CONECT O1 2 P1 H14 CONECT O2 1 P1 CONECT O3 2 P1 H15 CONECT P2 4 O4 O5 O6 O7 CONECT O4 1 P2 CONECT O5 2 P2 H16 CONECT O6 2 P1 P2 CONECT O7 2 P2 C1 CONECT C1 4 O7 C2 H1 H2 CONECT C2 4 C1 O8 C3 H3 CONECT O8 2 C2 C5 CONECT C3 4 C2 O9 C4 H4 CONECT O9 2 C3 C11 CONECT C4 4 C3 O10 C5 H5 CONECT O10 2 C4 C11 CONECT C5 4 O8 C4 N1 H6 CONECT N1 3 C5 C6 C10 CONECT C6 3 N1 N2 H7 CONECT N2 2 C6 C7 CONECT C7 3 N2 C8 C10 CONECT C8 3 C7 N3 N4 CONECT N3 3 C8 H8 H9 CONECT N4 2 C8 C9 CONECT C9 3 N4 N5 H10 CONECT N5 2 C9 C10 CONECT C10 3 N1 C7 N5 CONECT C11 4 O9 O10 C12 C16 CONECT C12 4 C11 C13 N6 H11 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 N7 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 N8 CONECT N6 3 C12 O11 O12 CONECT N7 3 C14 O13 O14 CONECT N8 3 C16 O15 O16 CONECT O11 1 N6 CONECT O12 1 N6 CONECT O13 1 N7 CONECT O14 1 N7 CONECT O15 1 N8 CONECT O16 1 N8 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N3 CONECT H9 1 N3 CONECT H10 1 C9 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 O1 CONECT H15 1 O3 CONECT H16 1 O5 END HET 12D 58 HETNAM 12D 2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1- HETNAM 2 12D diyl]adenosine 5'-(trihydrogen diphosphate) FORMUL 12D C16 H16 N8 O16 P2 RESIDUE 12E 41 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT N4 2 C11 C12 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 C11 H10 CONECT C11 3 N4 C10 H11 CONECT C12 3 N4 C13 H12 CONECT C13 3 C9 C12 H13 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 END HET 12E 41 HETSYN 12E 4-pyridinecarboxaldehyde-4-(beta-D-glucopyranosyl) thio HETSYN 2 12E semicarbazone; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydr HETSYN 3 12E azino]carbonothioyl}-beta-D-glucosylamine; N-{[(2E)-2-( HETSYN 4 12E pyridin-4-ylmethylidene)hydrazino]carbonothioyl}-D-gluc HETSYN 5 12E osylamine; N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazin HETSYN 6 12E o]carbonothioyl}-glucosylamine HETNAM 12E N-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazino]carbonoth HETNAM 2 12E ioyl}-beta-D-glucopyranosylamine FORMUL 12E C13 H18 N4 O5 S1 RESIDUE 12F 120 CONECT C01 3 C02 C06 C07 CONECT O01 2 C07 CAO CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT C07 4 C01 O01 H07 H07A CONECT C1' 4 C2' O4' NBS H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PCR CONECT CAL 3 CAM CAN HAL CONECT CAM 3 CAL CAO CBL CONECT CAN 3 CAL CAP HAN CONECT CAO 3 O01 CAM CAQ CONECT CAP 3 CAN CAQ HAP CONECT CAQ 3 CAO CAP FBR CONECT CAR 3 CAU NBS NBT CONECT CAS 3 NBT NBU HAS CONECT CAT 3 CAU NBU NBV CONECT CAU 3 CAR CAT NBW CONECT CAV 3 NBS NBW HAV CONECT CAW 4 CAX OCK HAW HAWA CONECT CAX 4 CAW CAY OCL HAX CONECT CAY 4 CAX CAZ OCM HAY CONECT CAZ 4 CAY CBA OCN HAZ CONECT CBA 4 CAZ NBX HBA HBAA CONECT CBB 3 CBE NBX NBY CONECT CBC 3 NBY NBZ OCO CONECT CBD 3 CBE NBZ OCP CONECT CBE 4 CBB CBD CBL NCA CONECT CBF 3 CBG CBH NBX CONECT CBG 3 CBF CBI NCA CONECT CBH 3 CBF CBP HBH CONECT CBI 3 CBG CBJ HBI CONECT CBJ 3 CBI CBK CBP CONECT CBK 4 CBJ HBK HBKA HBKB CONECT CBL 4 CAM CBE CBM HBL CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM NCA OCQ HCBN CONECT CBO 4 CBP HBO HBOA HBOB CONECT CBP 3 CBH CBJ CBO CONECT FBR 1 CAQ CONECT NBS 3 C1' CAR CAV CONECT NBT 2 CAR CAS CONECT NBU 2 CAS CAT CONECT NBV 3 CAT HNBV HNBA CONECT NBW 2 CAU CAV CONECT NBX 3 CBA CBB CBF CONECT NBY 2 CBB CBC CONECT NBZ 3 CBC CBD HNBZ CONECT NCA 3 CBE CBG CBN CONECT OCF 2 PCR HOCF CONECT OCG 1 PCR CONECT OCH 2 PCR PCS CONECT OCI 1 PCS CONECT OCJ 2 PCS HOCJ CONECT OCK 2 CAW PCS CONECT OCL 2 CAX HOCL CONECT OCM 2 CAY HOCM CONECT OCN 2 CAZ HOCN CONECT OCO 1 CBC CONECT OCP 1 CBD CONECT OCQ 2 CBN HOCQ CONECT PCR 4 O5' OCF OCG OCH CONECT PCS 4 OCH OCI OCJ OCK CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBH 1 CBH CONECT HBI 1 CBI CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBKB 1 CBK CONECT HBL 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBOB 1 CBO CONECT HNBV 1 NBV CONECT HNBA 1 NBV CONECT HNBZ 1 NBZ CONECT HOCL 1 OCL CONECT HOCM 1 OCM CONECT HOCN 1 OCN CONECT HOCF 1 OCF CONECT HOCJ 1 OCJ CONECT HOCQ 1 OCQ CONECT HCBN 1 CBN END HET 12F 120 HETSYN 12F [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYT HETSYN 2 12F ETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(1R,3R,3AS)-1- HETSYN 3 12F HYDROXY-10,11-DIMETHYL-4,6-DIOXO-3-(3-FLUORO-2-BENZYLOX HETSYN 4 12F YPHENYL)-2,3,5,6-TETRAHYDRO-1H-BENZO[G] PYRROLO[2,1-E]P HETSYN 5 12F TERIDIN-8(4H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIP HETSYN 6 12F HOSPHATE HETNAM 12F [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyt HETNAM 2 12F etrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3R,3aS)-3- HETNAM 3 12F [2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl HETNAM 4 12F -4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e] HETNAM 5 12F pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen di HETNAM 6 12F phosphate FORMUL 12F C43 H48 F1 N9 O17 P2 RESIDUE 12G 50 CONECT CLA 1 CBB CONECT CBB 3 CLA CAM CBE CONECT CAM 3 CBB CAI H1 CONECT CAI 3 CAM CAK H2 CONECT CAK 3 CAI CAO H3 CONECT CAO 3 CAK CBE H4 CONECT CBE 3 CBB CAO CBF CONECT CBF 4 CBE NBG CAY H5 CONECT NBG 3 CBF CBC CAX CONECT CBC 3 NBG CAR CAS CONECT CAR 3 CBC CAP H6 CONECT CAP 3 CAR CAZ H7 CONECT CAZ 3 CAP CAT CAQ CONECT CAT 4 CAZ CAU H8 H9 CONECT CAU 3 CAT OAD OAA CONECT OAD 1 CAU CONECT OAA 2 CAU H10 CONECT CAQ 3 CAZ CAS H11 CONECT CAS 3 CBC CAQ H12 CONECT CAX 3 NBG OAC CAW CONECT OAC 1 CAX CONECT CAW 3 CAX OAE CAY CONECT OAE 2 CAW H13 CONECT CAY 3 CBF CAW CAV CONECT CAV 3 CAY OAB CBD CONECT OAB 1 CAV CONECT CBD 3 CAV CBA CAN CONECT CBA 3 CBD CL2 CAL CONECT CL2 1 CBA CONECT CAL 3 CBA CAH H14 CONECT CAH 3 CAL CAJ H15 CONECT CAJ 3 CAH CAN H16 CONECT CAN 3 CBD CAJ H17 CONECT H1 1 CAM CONECT H2 1 CAI CONECT H3 1 CAK CONECT H4 1 CAO CONECT H5 1 CBF CONECT H6 1 CAR CONECT H7 1 CAP CONECT H8 1 CAT CONECT H9 1 CAT CONECT H10 1 OAA CONECT H11 1 CAQ CONECT H12 1 CAS CONECT H13 1 OAE CONECT H14 1 CAL CONECT H15 1 CAH CONECT H16 1 CAJ CONECT H17 1 CAN END HET 12G 50 HETNAM 12G {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydro HETNAM 2 12G xy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid FORMUL 12G C25 H17 Cl2 N1 O5 RESIDUE 12H 39 CONECT C1 4 C2 O13 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 O14 O15 CONECT O13 2 C1 H13 CONECT O14 1 C12 CONECT O15 2 C12 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 O13 CONECT H15 1 O15 END HET 12H 39 HETNAM 12H 12-HYDROXYDODECANOIC ACID FORMUL 12H C12 H24 O3 RESIDUE 12I 33 CONECT N1 2 C2 C3 CONECT C2 3 N1 N9 H2 CONECT C3 3 N1 C4 C17 CONECT N3 3 C8 C9 C12 CONECT C4 3 C3 C5 C8 CONECT N4 3 C10 C11 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C17 H7 CONECT C8 3 N3 C4 N9 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 N4 C9 H101 H102 CONECT C11 4 N4 C12 H111 H112 CONECT C17 3 C3 C7 H17 CONECT C12 4 N3 C11 H121 H122 CONECT N9 2 C2 C8 CONECT C13 4 N4 H131 H132 H133 CONECT H2 1 C2 CONECT H17 1 C17 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H7 1 C7 END HET 12I 33 HETNAM 12I 4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE FORMUL 12I C13 H16 N4 RESIDUE 12J 36 CONECT I 1 C1 CONECT N 3 C7 C8 HN CONECT C1 3 I C2 C6 CONECT O1 1 C7 CONECT C2 3 C1 C3 C7 CONECT O2 2 C10 C14 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 N O1 C2 CONECT C8 3 N C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 O2 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C14 4 O2 C15 C16 H14 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C14 H16 H16A H16B CONECT HN 1 N CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 12J 36 HETSYN 12J 2-Iodo-N-(3-isopropoxyphenyl)benzamide HETNAM 12J 2-iodo-N-[3-(1-methylethoxy)phenyl]benzamide FORMUL 12J C16 H16 I1 N1 O2 RESIDUE 12K 26 CONECT C1 3 O2 N3 OXT CONECT O2 1 C1 CONECT N3 3 C1 C4 H1 CONECT C4 4 N3 C5 C6 C10 CONECT C5 4 C4 H2 H3 H4 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 C10 H11 H12 CONECT C10 4 C4 C9 H13 H14 CONECT H1 1 N3 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C10 CONECT OXT 2 C1 HXT CONECT HXT 1 OXT END HET 12K 26 HETNAM 12K (1-methylcyclohexyl)carbamic acid FORMUL 12K C8 H15 N1 O2 RESIDUE 12L 24 CONECT N19 3 C20 C21 H2 CONECT C20 4 N19 C23 H26 H27 CONECT C21 4 N19 C22 C27 H28 CONECT C22 4 C21 C23 C24 H29 CONECT C23 4 C20 C22 C24 H30 CONECT C24 4 C22 C23 C25 C26 CONECT C25 4 C24 H31 H32 H33 CONECT C26 4 C24 H34 H35 H36 CONECT C27 3 C21 O28 OXT CONECT O28 1 C27 CONECT H26 1 C20 CONECT H27 1 C20 CONECT H28 1 C21 CONECT H29 1 C22 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C26 CONECT H2 1 N19 CONECT OXT 2 C27 HXT CONECT HXT 1 OXT END HET 12L 24 HETNAM 12L (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-car HETNAM 2 12L boxylic acid FORMUL 12L C8 H13 N O2 RESIDUE 12M 22 CONECT CAH 4 CAD HAH1 HAH2 HAH3 CONECT CAD 4 CAH CAA HAD1 HAD2 CONECT CAA 3 CAD CAC CAB CONECT CAC 3 CAA CAG HAC CONECT CAG 3 CAC CAI HAG CONECT CAI 3 CAG CAE HAI CONECT CAE 3 CAI CAB HAE CONECT CAB 3 CAA CAE CAF CONECT CAF 4 CAB OAJ HAF1 HAF2 CONECT OAJ 2 CAF HAJ CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAJ 1 OAJ END HET 12M 22 HETNAM 12M (2-ETHYLPHENYL)METHANOL FORMUL 12M C9 H12 O1 RESIDUE 12N 27 CONECT N29 3 C30 H37 H2 CONECT C30 4 N29 C31 C37 H38 CONECT C31 4 C30 C32 H39 H40 CONECT C32 4 C31 C33 C34 H41 CONECT C33 4 C32 C35 H42 H43 CONECT C34 4 C32 C35 H44 H45 CONECT C35 4 C33 C34 H46 H47 CONECT O36 2 C37 H48 CONECT C37 4 C30 O36 C40 H49 CONECT O38 1 C40 CONECT C40 3 C37 O38 OXT CONECT H37 1 N29 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C32 CONECT H42 1 C33 CONECT H43 1 C33 CONECT H44 1 C34 CONECT H45 1 C34 CONECT H46 1 C35 CONECT H47 1 C35 CONECT H48 1 O36 CONECT H49 1 C37 CONECT H2 1 N29 CONECT OXT 2 C40 HXT CONECT HXT 1 OXT END HET 12N 27 HETNAM 12N (2R,3S)-3-amino-4-cyclobutyl-2-hydroxybutanoic acid FORMUL 12N C8 H15 N1 O3 RESIDUE 12O 59 CONECT O33 2 C31 H1 CONECT C31 3 O33 O32 C26 CONECT O32 1 C31 CONECT C26 4 C31 C27 C25 H2 CONECT C27 4 C26 C28 H3 H4 CONECT C28 4 C27 C29 H5 H6 CONECT C29 4 C28 C30 H7 H8 CONECT C30 4 C29 C25 H9 H10 CONECT C25 4 C26 C30 C23 H11 CONECT C23 3 C25 O24 N14 CONECT O24 1 C23 CONECT N14 3 C23 C15 C13 CONECT C15 4 N14 C16 H12 H13 CONECT C16 4 C15 C17 H14 H15 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H16 CONECT C21 3 C22 C20 H17 CONECT C20 3 C21 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 C13 CONECT C13 4 N14 C18 C12 H20 CONECT C12 4 C13 N8 H21 H22 CONECT N8 3 C12 C7 C9 CONECT C7 3 N8 O11 C2 CONECT O11 1 C7 CONECT C2 3 C7 C3 C1 CONECT C9 3 N8 O10 C3 CONECT O10 1 C9 CONECT C3 3 C2 C9 C4 CONECT C4 3 C3 C5 H23 CONECT C5 3 C4 C6 H24 CONECT C6 3 C5 C1 H25 CONECT C1 3 C2 C6 H26 CONECT H1 1 O33 CONECT H2 1 C26 CONECT H3 1 C27 CONECT H4 1 C27 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C25 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C22 CONECT H17 1 C21 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C13 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C4 CONECT H24 1 C5 CONECT H25 1 C6 CONECT H26 1 C1 END HET 12O 59 HETNAM 12O (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol- HETNAM 2 12O 2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}c HETNAM 3 12O yclohexanecarboxylic acid FORMUL 12O C26 H26 N2 O5 RESIDUE 12P 87 CONECT O37 2 C36 H37 CONECT C36 4 O37 C35 H361 H362 CONECT C35 4 C36 O34 H351 H352 CONECT O34 2 C35 C33 CONECT C33 4 O34 C32 H331 H332 CONECT C32 4 C33 O31 H321 H322 CONECT O31 2 C32 C30 CONECT C30 4 O31 C29 H301 H302 CONECT C29 4 C30 O28 H291 H292 CONECT O28 2 C29 C27 CONECT C27 4 O28 C26 H271 H272 CONECT C26 4 C27 O25 H261 H262 CONECT O25 2 C26 C24 CONECT C24 4 O25 C23 H241 H242 CONECT C23 4 C24 O22 H231 H232 CONECT O22 2 C23 C21 CONECT C21 4 O22 C20 H211 H212 CONECT C20 4 C21 O19 H201 H202 CONECT O19 2 C20 C18 CONECT C18 4 O19 C17 H181 H182 CONECT C17 4 C18 O16 H171 H172 CONECT O16 2 C17 C15 CONECT C15 4 O16 C14 H151 H152 CONECT C14 4 C15 O13 H141 H142 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H121 H122 CONECT C11 4 C12 O10 H111 H112 CONECT O10 2 C11 C9 CONECT C9 4 O10 C8 H91 H92 CONECT C8 4 C9 O7 H81 H82 CONECT O7 2 C8 C6 CONECT C6 4 O7 C5 H61 H62 CONECT C5 4 C6 O4 H51 H52 CONECT O4 2 C5 C3 CONECT C3 4 O4 C2 H31 H32 CONECT C2 4 C3 O1 H21 H22 CONECT O1 2 C2 HO1 CONECT H37 1 O37 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO1 1 O1 END HET 12P 87 HETSYN 12P POLYETHYLENE GLYCOL PEG400 HETNAM 12P DODECAETHYLENE GLYCOL FORMUL 12P C24 H50 O13 RESIDUE 12Q 21 CONECT CAH 4 NAC HAH1 HAH2 HAH3 CONECT NAC 3 CAH CAA CAG CONECT CAA 3 NAC CAD CAB CONECT CAD 3 CAA CAI HAD CONECT CAI 3 CAD CAK HAI CONECT CAK 3 CAI CAF HAK CONECT CAF 3 CAK CAB HAF CONECT CAB 3 CAA CAF CAE CONECT CAE 3 CAB CAJ HAE CONECT CAJ 3 CAE CAG HAJ CONECT CAG 3 NAC CAJ OAL CONECT OAL 1 CAG CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAH3 1 CAH CONECT HAD 1 CAD CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAJ 1 CAJ END HET 12Q 21 HETSYN 12Q 1-METHYL-2-QUINOLONE HETNAM 12Q 1-METHYLQUINOLIN-2(1H)-ONE FORMUL 12Q C10 H9 N1 O1 RESIDUE 12R 27 CONECT C4 3 C5 N3 N11 CONECT C14 3 C13 C15 H1 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 N1 N7 CONECT C10 3 C5 N9 H2 CONECT C13 3 C14 N12 C18 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H3 CONECT N7 3 C6 N9 H4 CONECT N9 2 C10 N7 CONECT N11 3 C4 N12 H5 CONECT N12 3 C13 N11 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 H10 CONECT H1 1 C14 CONECT H2 1 C10 CONECT H3 1 C2 CONECT H4 1 N7 CONECT H5 1 N11 CONECT H6 1 N12 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 END HET 12R 27 HETNAM 12R 4-(2-phenylhydrazinyl)-1H-pyrazolo[3,4-d]pyrimidine FORMUL 12R C11 H10 N6 RESIDUE 12S 63 CONECT N26 3 C26 H1 H2 CONECT C26 3 N26 C25 N21 CONECT C25 3 C26 C24 H3 CONECT C24 3 C25 C27 C23 CONECT C27 4 C24 H4 H5 H6 CONECT C23 3 C24 C22 H7 CONECT N21 2 C26 C22 CONECT C22 3 C23 N21 C28 CONECT C28 4 C22 C29 H8 H9 CONECT C29 4 C28 C5 H10 H11 CONECT C5 3 C29 C4 C6 CONECT C4 3 C5 C3 H12 CONECT C6 3 C5 C1 H13 CONECT C1 3 C6 C7 C2 CONECT C7 4 C1 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 N10 H18 H19 CONECT N10 3 C9 H20 H21 CONECT C2 3 C1 C3 H23 CONECT C3 3 C4 C2 C19 CONECT C19 4 C3 C18 H24 H25 CONECT C18 4 C19 C12 H26 H27 CONECT C12 3 C18 C13 N11 CONECT C13 3 C12 C14 H28 CONECT N11 2 C12 C16 CONECT C16 3 N11 N16 C15 CONECT N16 3 C16 H29 H30 CONECT C15 3 C16 C14 H31 CONECT C14 3 C13 C15 C17 CONECT C17 4 C14 H32 H33 H34 CONECT H1 1 N26 CONECT H2 1 N26 CONECT H3 1 C25 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C23 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C4 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 N10 CONECT H21 1 N10 CONECT H23 1 C2 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C13 CONECT H29 1 N16 CONECT H30 1 N16 CONECT H31 1 C15 CONECT H32 1 C17 CONECT H33 1 C17 CONECT H34 1 C17 END HET 12S 63 HETNAM 12S 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d HETNAM 2 12S iyl}bis(4-methylpyridin-2-amine) FORMUL 12S C25 H33 N5 RESIDUE 12T 20 CONECT NAA 3 CAK HNAA HNAB CONECT OAB 2 CAI HOAB CONECT OAC 1 CAJ CONECT OAD 1 CAI CONECT OAE 2 CAJ HOAE CONECT CAF 3 CAG CAL HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAK CAL HAH CONECT CAI 3 OAB OAD CAL CONECT CAJ 3 OAC OAE CAM CONECT CAK 3 NAA CAH CAM CONECT CAL 3 CAF CAH CAI CONECT CAM 3 CAG CAJ CAK CONECT HNAA 1 NAA CONECT HNAB 1 NAA CONECT HOAB 1 OAB CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH END HET 12T 20 HETNAM 12T 2-aminobenzene-1,4-dicarboxylic acid FORMUL 12T C8 H7 N1 O4 RESIDUE 12U 62 CONECT C14 3 O32 C5 N1 CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C50 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C52 H46 H46A CONECT C52 4 C46 C51 H52 H52A CONECT C51 4 C52 C50 H51 H51A CONECT C50 4 C49 C51 H50 H50A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C9 C27 CONECT C9 3 C28 N10 N11 CONECT N10 2 C9 HN10 CONECT N11 3 C9 HN11 HN1A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN10 1 N10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H27 1 C27 CONECT H26 1 C26 END HET 12U 62 HETSYN 12U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohepty HETSYN 2 12U lamino)ethanoyl]pyrrolidine-2-carboxamide HETNAM 12U N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolina HETNAM 2 12U mide FORMUL 12U C22 H33 N5 O2 RESIDUE 12V 66 CONECT N1 3 C2 C6 C1B CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5B CONECT PB 4 O1' O1B O2B O3A CONECT C1' 4 O1' C2' S5' H1' CONECT O1' 2 PB C1' CONECT O1A 1 PA CONECT C1B 4 N1 C2B O4B H1B CONECT O1B 1 PB CONECT C2' 4 C1' N2' C3' H2' CONECT N2' 3 C2' C7' HN2' CONECT O2' 2 C2B HO2' CONECT O2A 2 PA HO2A CONECT C2B 4 C1B O2' C3B H2B CONECT O2B 2 PB HO2B CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT C3B 4 C2B O3B C4B H3B CONECT O3B 2 C3B HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4B 4 C3B O4B C5B H4B CONECT O4B 2 C1B C4B CONECT C5' 4 C4' S5' C6' H5' CONECT S5' 2 C1' C5' CONECT C5B 4 C4B O5B H5B H5BA CONECT O5B 2 PA C5B CONECT C6' 4 C5' O6' H6' H6'A CONECT O6' 2 C6' HO6' CONECT C7' 3 N2' O7' C8' CONECT O7' 1 C7' CONECT C8' 4 C7' H8' H8'A H8'B CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H2' 1 C2' CONECT HN2' 1 N2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT H2B 1 C2B CONECT HO2B 1 O2B CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3B 1 C3B CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4B 1 C4B CONECT H5' 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT H6' 1 C6' CONECT H6'A 1 C6' CONECT HO6' 1 O6' CONECT H8' 1 C8' CONECT H8'A 1 C8' CONECT H8'B 1 C8' CONECT HN3 1 N3 END HET 12V 66 HETSYN 12V URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE HETNAM 12V (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydro HETNAM 2 12V xymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5- HETNAM 3 12V (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxy HETNAM 4 12V tetrahydrofuran-2-yl]methyl dihydrogen diphosphate FORMUL 12V C17 H27 N3 O16 P2 S1 RESIDUE 12W 19 CONECT C25 3 O26 O27 OXT CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 C29 C32 H26 CONECT C29 4 C28 C30 H27 H28 CONECT C30 4 C29 C31 H29 H30 CONECT C31 4 C30 C32 H31 H32 CONECT C32 4 C28 C31 H33 H34 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H33 1 C32 CONECT H34 1 C32 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 12W 19 HETNAM 12W cyclopentyl hydrogen carbonate FORMUL 12W C6 H10 O3 RESIDUE 12X 56 CONECT C10 3 O11 C12 OXT CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C12 C15 H2 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 BR44 CONECT BR44 1 C43 CONECT O45 2 C42 C46 CONECT C46 4 O45 H38 H39 H40 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H41 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H42 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H43 CONECT C56 4 C55 H44 H45 H46 CONECT C57 4 C55 H47 H48 H49 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C46 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C48 CONECT H42 1 N52 CONECT H43 1 C55 CONECT H44 1 C56 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H2 1 N16 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT END HET 12X 56 HETNAM 12X (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)ami HETNAM 2 12X no]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline FORMUL 12X C22 H23 Br1 N4 O5 S1 RESIDUE 12Y 56 CONECT C10 3 O11 C12 OXT CONECT O11 1 C10 CONECT C12 4 C10 C13 N16 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 O33 H12 CONECT C15 4 C14 N16 H13 H14 CONECT N16 3 C12 C15 H2 CONECT O33 2 C14 C34 CONECT C34 3 O33 C35 C39 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 N37 C47 CONECT N37 2 C36 C38 CONECT C38 3 N37 C39 C43 CONECT C39 3 C34 C38 C40 CONECT C40 3 C39 C41 H36 CONECT C41 3 C40 C42 H37 CONECT C42 3 C41 C43 O45 CONECT C43 3 C38 C42 H38 CONECT O45 2 C42 C46 CONECT C46 4 O45 H39 H40 H41 CONECT C47 3 C36 C48 N51 CONECT C48 3 C47 S49 H42 CONECT S49 2 C48 C50 CONECT C50 3 S49 N51 N52 CONECT N51 2 C47 C50 CONECT N52 3 C50 C53 H43 CONECT C53 3 N52 O54 C55 CONECT O54 1 C53 CONECT C55 4 C53 C56 C57 H44 CONECT C56 4 C55 H45 H46 H47 CONECT C57 4 C55 H48 H49 H50 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H35 1 C35 CONECT H36 1 C40 CONECT H37 1 C41 CONECT H38 1 C43 CONECT H39 1 C46 CONECT H40 1 C46 CONECT H41 1 C46 CONECT H42 1 C48 CONECT H43 1 N52 CONECT H44 1 C55 CONECT H45 1 C56 CONECT H46 1 C56 CONECT H47 1 C56 CONECT H48 1 C57 CONECT H49 1 C57 CONECT H50 1 C57 CONECT OXT 2 C10 HXT CONECT HXT 1 OXT CONECT H2 1 N16 END HET 12Y 56 HETNAM 12Y (4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3- HETNAM 2 12Y thiazol-4-yl}quinolin-4-yl)oxy]-L-proline FORMUL 12Y C22 H24 N4 O5 S1 RESIDUE 12Z 39 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N8 CONECT S5 2 C1 C4 CONECT C6 3 C1 O9 C13 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 C18 HN8 CONECT O9 1 C6 CONECT C10 3 N11 C15 H10 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C6 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT C16 4 C17 C21 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 N8 C17 C19 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C16 C20 H21 H21A CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 END HET 12Z 39 HETNAM 12Z [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin- HETNAM 2 12Z 3-yl)methanone FORMUL 12Z C15 H18 N4 O1 S1 RESIDUE 130 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 130 41 HETNAM 130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDIN HETNAM 2 130 E FORMUL 130 C20 H16 N4 O1 RESIDUE 132 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 3 C7 HH21 HH22 CONECT N3 3 C4 C8 HN3 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' C1B CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1B 3 C5' C2B C6B CONECT C2B 3 C1B C3B H2' CONECT C3B 3 C2B C4B H3' CONECT C4B 3 C3B C5B H4' CONECT C5B 3 C4B C6B H5' CONECT C6B 3 C1B C5B H6' CONECT CL2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HH22 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO6 1 O6' CONECT H2' 1 C2B CONECT H3' 1 C3B CONECT H4' 1 C4B CONECT H5' 1 C5B CONECT H6' 1 C6B END HET 132 43 HETNAM 132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOX HETNAM 2 132 AMIDINE FORMUL 132 C21 H17 Cl1 N3 O1 1+ RESIDUE 133 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 N4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C10 CONECT C10 4 O5' C20 H101 H102 CONECT C20 4 C10 C30 C40 H20 CONECT C30 4 C20 H301 H302 H303 CONECT C40 4 C20 H401 H402 H403 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H101 1 C10 CONECT H102 1 C10 CONECT H20 1 C20 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 END HET 133 44 HETNAM 133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDA HETNAM 2 133 ZOLE-5-CARBOXAMIDINE FORMUL 133 C18 H19 F1 N4 O2 RESIDUE 134 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 CN4 CONECT C6 3 C1 C5 HC6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT CN4 3 C5 C8 HN4 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' HC'2 CONECT C3' 3 C2' C4' HC'3 CONECT C4' 3 C3' C5' HC'4 CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO'6 CONECT O5' 2 C5' C6B CONECT C1B 4 C2B C6B CM H1' CONECT C2B 4 C1B C3B H2'1 H2'2 CONECT C3B 4 C2B C4B H3'1 H3'2 CONECT C4B 4 C3B C5B H4'1 H4'2 CONECT C5B 4 C4B C6B H5'1 H5'2 CONECT C6B 4 O5' C1B C5B H6' CONECT CM 4 C1B HM1 HM2 HM3 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT HC'2 1 C2' CONECT HC'3 1 C3' CONECT HC'4 1 C4' CONECT HO'6 1 O6' CONECT H1' 1 C1B CONECT H2'1 1 C2B CONECT H2'2 1 C2B CONECT H3'1 1 C3B CONECT H3'2 1 C3B CONECT H4'1 1 C4B CONECT H4'2 1 C4B CONECT H5'1 1 C5B CONECT H5'2 1 C5B CONECT H6' 1 C6B CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 134 52 HETNAM 134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL HETNAM 2 134 ]-1H-INDOLE-5-CARBOXAMIDINE FORMUL 134 C22 H24 F1 N3 O2 RESIDUE 135 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 END HET 135 32 HETNAM 135 N-(4-CARBAMIMIDOYL-PHENYL)-2-HYDROXY-BENZAMIDE FORMUL 135 C14 H13 N3 O2 RESIDUE 136 35 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT CL2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 HH11 HH12 CONECT N2 2 C7 HH21 CONECT N3 3 C4 C8 HN3 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C21 C12 CONECT C21 4 C11 H211 H212 H213 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 I13 C14 CONECT I13 1 C13 CONECT C14 3 C9 C13 O14 CONECT O14 2 C14 H14 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HH11 1 N1 CONECT HH12 1 N1 CONECT HH21 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H12 1 C12 CONECT H14 1 O14 END HET 136 35 HETNAM 136 N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-M HETNAM 2 136 ETHYL-BENZAMIDE FORMUL 136 C15 H13 Cl1 I1 N3 O2 RESIDUE 137 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' HO'4 CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO'3 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 C2' NH H1'1 H1'2 CONECT NH 3 C1' C2 HNH CONECT C1 3 C2 C6 C7 CONECT C2 3 NH C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 O71 O72 CONECT O71 2 C7 HO7 CONECT O72 1 C7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT HO'4 1 O4' CONECT H3' 1 C3' CONECT HO'3 1 O3' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT HNH 1 NH CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O71 END HET 137 41 HETNAM 137 1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHAT HETNAM 2 137 E FORMUL 137 C12 H18 N1 O9 P1 RESIDUE 138 89 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 HA21 HA22 CONECT N3 2 C2 C4 CONECT C4 3 N3 O4 C4A CONECT O4 2 C4 HO4 CONECT C4A 3 C4 C8A C5 CONECT C8A 3 N1 C4A C8 CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C9 C5 CONECT C9 4 C6 C10 H91 H92 CONECT C10 4 C9 OA2 CA1 C14 CONECT OA2 2 C10 HA2 CONECT CA1 4 C10 N18 HA11 HA12 CONECT C5 3 C4A C6 H5 CONECT C13 3 C12 C14 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C17 C16 CONECT C17 3 C11 O17 N CONECT O17 1 C17 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C10 C13 C15 CONECT N 3 C17 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O OT CONECT O 2 C HO CONECT OT 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD HE1 CONECT C24 4 O24 C23 C25 H24 CONECT O24 2 C24 HO5 CONECT C23 4 C24 O23 C22 H23 CONECT O23 2 C23 HO3 CONECT C22 4 C23 O26 N21 H22 CONECT O26 2 C22 C25 CONECT C25 4 C24 O26 C27 H25 CONECT C27 4 C25 O28 H271 H272 CONECT O28 2 C27 P29 CONECT N21 3 C22 C20 H21 CONECT C20 3 N21 O20 C19 CONECT O20 1 C20 CONECT C19 4 C20 N18 H191 H192 CONECT N18 3 CA1 C19 H18 CONECT P29 4 O28 O30 O31 O32 CONECT O30 2 P29 HO0 CONECT O31 2 P29 HO1 CONECT O32 1 P29 CONECT HA21 1 NA2 CONECT HA22 1 NA2 CONECT HO4 1 O4 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HA2 1 OA2 CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE1 1 OE1 CONECT H24 1 C24 CONECT HO5 1 O24 CONECT H23 1 C23 CONECT HO3 1 O23 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H21 1 N21 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H18 1 N18 CONECT HO0 1 O30 CONECT HO1 1 O31 END HET 138 89 HETNAM 138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLU HETNAM 2 138 TAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUIN HETNAM 3 138 AZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE FORMUL 138 C30 H37 N6 O15 P1 RESIDUE 139 67 CONECT PA 4 O1A O2A O5D O3A CONECT O1A 1 PA CONECT O2A 2 PA HOA2 CONECT O5D 2 PA C5D CONECT PB 4 O1B O2B O3A O3B CONECT O1B 1 PB CONECT O2B 2 PB HOB2 CONECT O3A 2 PA PB CONECT N9A 3 C4A C8A C1D CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A H6A1 H6A2 CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5D 4 O5D C4D HA51 HA52 CONECT C4D 4 C5D O4D C3D H4D CONECT O4D 2 C4D C1D CONECT C1D 4 N9A O4D C2D H1D CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HD2 CONECT C3D 4 C4D C2D O3D H3D CONECT O3D 2 C3D HD3 CONECT O5B 2 C5B HB5 CONECT C5B 4 O5B C4B HU51 HU52 CONECT C4B 4 C5B O4B C3B H4B CONECT O4B 2 C4B C1B CONECT C1B 4 O4B C2B N1U H1B CONECT C2B 4 C1B C3B HU21 HU22 CONECT C3B 4 C4B C2B O3B H3B CONECT O3B 2 PB C3B CONECT N1U 3 C1B C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 3 C2U C4U HN3U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U CONECT HOA2 1 O2A CONECT HOB2 1 O2B CONECT H2A 1 C2A CONECT H6A1 1 N6A CONECT H6A2 1 N6A CONECT H8A 1 C8A CONECT HA51 1 C5D CONECT HA52 1 C5D CONECT H4D 1 C4D CONECT H1D 1 C1D CONECT H2D 1 C2D CONECT HD2 1 O2D CONECT H3D 1 C3D CONECT HD3 1 O3D CONECT HB5 1 O5B CONECT HU51 1 C5B CONECT HU52 1 C5B CONECT H4B 1 C4B CONECT H1B 1 C1B CONECT HU21 1 C2B CONECT HU22 1 C2B CONECT H3B 1 C3B CONECT H6U 1 C6U CONECT HN3U 1 N3U CONECT H5U 1 C5U END HET 139 67 HETNAM 139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH HETNAM 2 139 2'-DEOXYURIDINE FORMUL 139 C19 H25 N7 O14 P2 RESIDUE 13A 33 CONECT O21 1 S16 CONECT S16 4 O21 O20 N17 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 O19 C13 CONECT O19 1 C18 CONECT C13 3 C18 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N10 H11 CONECT N15 3 S16 C14 H15 CONECT C14 3 C13 N15 N10 CONECT N10 3 C11 C14 C5 CONECT C5 4 N10 O1 C4 H5 CONECT O1 2 C5 C2 CONECT C4 4 C5 O7 C3 H4 CONECT O7 2 C4 HO7 CONECT C3 4 C4 O6 C2 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C8 H2 CONECT C8 4 C2 O9 H81 H82 CONECT O9 2 C8 HO9 CONECT H17 1 N17 CONECT H11 1 C11 CONECT H15 1 N15 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H2 1 C2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HO9 1 O9 END HET 13A 33 HETNAM 13A 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)- HETNAM 2 13A 2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6 HETNAM 3 13A ]THIADIAZIN-4S-ONE FORMUL 13A C9 H12 N4 O7 S1 RESIDUE 13C 43 CONECT C1 3 C2 O2 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O4 CONECT C6 3 C5 C7 CL1 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 O5 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 N1 H171 H172 CONECT O2 1 C1 CONECT O3 2 C3 H3 CONECT O4 2 C5 HA CONECT CL1 1 C6 CONECT N1 3 C1 C17 H1 CONECT O5 1 C9 CONECT H1 1 N1 CONECT H4 1 C4 CONECT H3 1 O3 CONECT HA 1 O4 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 END HET 13C 43 HETNAM 13C (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2 HETNAM 2 13C -BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE FORMUL 13C C17 H20 Cl1 N1 O4 RESIDUE 13D 15 CONECT CA 4 CB NAA HAC1 HAC2 CONECT CB 4 CA CC HBC1 HBC2 CONECT CC 4 CB ND HCC1 HCC2 CONECT ND 3 CC HDN1 HDN2 CONECT NAA 3 CA HAA1 HAA2 CONECT HAC1 1 CA CONECT HAC2 1 CA CONECT HBC1 1 CB CONECT HBC2 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDN1 1 ND CONECT HDN2 1 ND CONECT HAA1 1 NAA CONECT HAA2 1 NAA END HET 13D 15 HETNAM 13D 1,3-DIAMINOPROPANE FORMUL 13D C3 H10 N2 RESIDUE 13E 41 CONECT N 3 CA H H2 CONECT CA 4 N C2 C9 HA CONECT C2 4 CA C3 H5 H6 CONECT C3 3 C2 C4 C5 CONECT C4 3 C3 C6 H7 CONECT C5 3 C3 C7 H8 CONECT C6 3 C4 C8 H9 CONECT C7 3 C5 C8 H10 CONECT C8 3 C6 C7 H11 CONECT C9 4 CA N2 H12 H13 CONECT N2 3 C9 C10 H14 CONECT C10 4 N2 C11 C H16 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 SD H19 H20 CONECT SD 2 C12 C13 CONECT C13 4 SD H21 H22 H23 CONECT C 3 C10 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 N2 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT HXT 1 OXT END HET 13E 41 HETNAM 13E N-[(2S)-2-amino-3-phenylpropyl]-L-methionine FORMUL 13E C14 H22 N2 O2 S RESIDUE 13F 37 CONECT C4 3 C5 C3 H1 CONECT C14 4 C13 N H2 H3 CONECT C5 3 C4 C12 S CONECT C6 3 C11 C7 N2 CONECT C11 3 C6 C10 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 H7 CONECT C10 3 C11 C9 H8 CONECT C12 3 C5 C13 H9 CONECT C13 3 C14 C12 C2 CONECT N1 3 C1 C2 H10 CONECT N2 3 C6 S H11 CONECT C3 3 C4 C2 H12 CONECT O2 1 C1 CONECT C1 3 N1 O2 N CONECT C2 3 C13 N1 C3 CONECT N 3 C14 C1 C CONECT C 4 N H13 H14 H15 CONECT S 4 C5 N2 O O1 CONECT O 1 S CONECT O1 1 S CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C11 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 C3 CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C END HET 13F 37 HETNAM 13F 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6 HETNAM 2 13F -sulfonamide FORMUL 13F C15 H15 N3 O3 S1 RESIDUE 13H 53 CONECT C18 4 C17 H118 H218 H318 CONECT C17 4 C18 C16 H117 H217 CONECT C16 4 C17 C15 H116 H216 CONECT C15 4 C16 C14 H115 H215 CONECT C14 4 C15 C13 H114 H214 CONECT C13 4 C14 O3 C12 H13 CONECT O3 2 C13 H3 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 4 C9 C7 H18C H28C CONECT C7 4 C8 C6 H17C H27C CONECT C6 4 C7 C5 H16C H26C CONECT C5 4 C6 C4 H15C H25C CONECT C4 4 C5 C3 H14C H24C CONECT C3 4 C4 C2 H13C H23C CONECT C2 4 C3 C1 H12C H22C CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 H1 CONECT O2 1 C1 CONECT H118 1 C18 CONECT H218 1 C18 CONECT H318 1 C18 CONECT H117 1 C17 CONECT H217 1 C17 CONECT H116 1 C16 CONECT H216 1 C16 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H114 1 C14 CONECT H214 1 C14 CONECT H13 1 C13 CONECT H3 1 O3 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H18C 1 C8 CONECT H28C 1 C8 CONECT H17C 1 C7 CONECT H27C 1 C7 CONECT H16C 1 C6 CONECT H26C 1 C6 CONECT H15C 1 C5 CONECT H25C 1 C5 CONECT H14C 1 C4 CONECT H24C 1 C4 CONECT H13C 1 C3 CONECT H23C 1 C3 CONECT H12C 1 C2 CONECT H22C 1 C2 CONECT H1 1 O1 END HET 13H 53 HETNAM 13H (9Z,11E,13S)-13-HYDROXYOCTADECA-9,11-DIENOIC ACID FORMUL 13H C18 H32 O3 RESIDUE 13I 54 CONECT C01 3 C02 C06 O28 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 O27 CONECT C04 3 C03 C05 CL CONECT C05 3 C04 C06 C19 CONECT C06 3 C01 C05 C07 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 H09 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C21 H17 CONECT C18 3 C17 C19 O20 CONECT C19 4 C05 C18 H191 H192 CONECT O20 1 C18 CONECT C21 4 C17 O22 O23 H21 CONECT O22 2 C21 H22 CONECT O23 2 C21 C24 CONECT C24 4 O23 C25 H241 H242 CONECT C25 4 C24 H251 H252 H253 CONECT CL 1 C04 CONECT O27 2 C03 H27 CONECT O28 2 C01 H28 CONECT H02 1 C02 CONECT H28 1 O28 CONECT H27 1 O27 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H09 1 N09 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H22 1 O22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 13I 54 HETNAM 13I (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4, HETNAM 2 13I 7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE- HETNAM 3 13I 10-CARBOXYLATE FORMUL 13I C20 H26 Cl1 N1 O6 RESIDUE 13J 71 CONECT C4 3 C6 C13 H1 CONECT C7 3 C5 C14 H2 CONECT C6 3 C4 C14 H3 CONECT C9 3 N30 N31 H4 CONECT C13 3 C4 C5 C29 CONECT C20 4 C21 C22 H5 H6 CONECT C21 4 C20 C24 H7 H8 CONECT C8 3 C11 C12 H9 CONECT C18 3 C12 N36 O37 CONECT C16 3 C10 N30 N33 CONECT C19 3 C28 N34 O38 CONECT C26 4 C29 H10 H11 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C1 C11 H14 CONECT C3 3 C1 C12 H15 CONECT C5 3 C7 C13 H16 CONECT C10 3 C16 C15 C17 CONECT C11 3 C8 C2 C15 CONECT C12 3 C8 C18 C3 CONECT C14 3 C7 C6 N36 CONECT C15 3 C10 C11 N32 CONECT C17 3 C10 N31 N35 CONECT C22 4 C20 N34 H17 H18 CONECT C23 4 C24 N34 H19 H20 CONECT C24 4 C21 C23 N33 H21 CONECT C25 4 C28 H22 H23 H24 CONECT C27 4 C29 H25 H26 H27 CONECT C28 4 C19 C25 H28 H29 CONECT C29 4 C13 C26 C27 H30 CONECT N30 2 C9 C16 CONECT N31 2 C9 C17 CONECT N32 2 C15 N33 CONECT N33 3 C16 C24 N32 CONECT N34 3 C19 C22 C23 CONECT N35 3 C17 H31 H32 CONECT N36 3 C18 C14 H33 CONECT O37 1 C18 CONECT O38 1 C19 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C8 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 N35 CONECT H32 1 N35 CONECT H33 1 N36 END HET 13J 71 HETNAM 13J 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazo HETNAM 2 13J lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza HETNAM 3 13J mide FORMUL 13J C29 H33 N7 O2 RESIDUE 13K 53 CONECT N01 3 C02 HN01 HN0A CONECT C02 3 N01 N03 N05 CONECT N03 2 C02 C04 CONECT C04 3 N03 C07 H04 CONECT N05 2 C02 C06 CONECT C06 3 N05 C07 H06 CONECT C07 3 C04 C06 C08 CONECT C08 3 C07 C09 N10 CONECT C09 3 C08 C19 H09 CONECT N10 2 C08 C11 CONECT C11 3 N10 N12 N18 CONECT N12 3 C11 C13 C17 CONECT C13 4 N12 C14 H13 H13A CONECT C14 4 C13 O15 H14 H14A CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 H16 H16A CONECT C17 4 N12 C16 H17 H17A CONECT N18 2 C11 C19 CONECT C19 3 C09 N18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 C22 C24 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C28 H23 CONECT C24 3 C21 C25 H24 CONECT C25 3 C24 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H27 H27A H27B CONECT C28 3 C23 C25 O29 CONECT O29 2 C28 C30 CONECT C30 4 O29 H30 H30A H30B CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT H04 1 C04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT HN20 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 END HET 13K 53 HETNAM 13K N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipy HETNAM 2 13K rimidine-2',6-diamine FORMUL 13K C20 H23 N7 O3 RESIDUE 13L 71 CONECT C4 3 C6 C13 H1 CONECT C7 3 C5 C14 H2 CONECT C6 3 C4 C14 H3 CONECT C9 3 N30 N31 H4 CONECT C13 3 C4 C5 C29 CONECT C20 4 C21 C22 H5 H6 CONECT C21 4 C20 C24 H7 H8 CONECT C8 3 C11 C12 H9 CONECT C18 3 C12 N36 O37 CONECT C16 3 C10 N30 N33 CONECT C19 3 C28 N34 O38 CONECT C26 4 C29 H10 H11 H12 CONECT C1 3 C2 C3 H13 CONECT C2 3 C1 C11 H14 CONECT C3 3 C1 C12 H15 CONECT C5 3 C7 C13 H16 CONECT C10 3 C16 C15 C17 CONECT C11 3 C8 C2 C15 CONECT C12 3 C8 C18 C3 CONECT C14 3 C7 C6 N36 CONECT C15 3 C10 C11 N32 CONECT C17 3 C10 N31 N35 CONECT C22 4 C20 N34 H17 H18 CONECT C23 4 C24 N34 H19 H20 CONECT C24 4 C21 C23 N33 H21 CONECT C25 4 C28 H22 H23 H24 CONECT C27 4 C29 H25 H26 H27 CONECT C28 4 C19 C25 H28 H29 CONECT C29 4 C13 C26 C27 H30 CONECT N30 2 C9 C16 CONECT N31 2 C9 C17 CONECT N32 2 C15 N33 CONECT N33 3 C16 C24 N32 CONECT N34 3 C19 C22 C23 CONECT N35 3 C17 H31 H32 CONECT N36 3 C18 C14 H33 CONECT O37 1 C18 CONECT O38 1 C19 CONECT H1 1 C4 CONECT H2 1 C7 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C8 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 C3 CONECT H16 1 C5 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 N35 CONECT H32 1 N35 CONECT H33 1 N36 END HET 13L 71 HETNAM 13L 3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazo HETNAM 2 13L lo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benza HETNAM 3 13L mide FORMUL 13L C29 H33 N7 O2 RESIDUE 13M 62 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 C5 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C9 C12 CONECT C4 4 C3 H4 H4A H4B CONECT C5 4 C2 C6 H5 H5A CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C15 CONECT C9 3 O3 C8 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 4 O3 H12 H12A H12B CONECT C15 4 C8 N99 H15 H15A CONECT C17 3 C19 C87 C93 CONECT C19 3 C17 C96 C98 CONECT C22 3 C87 C99 H22 CONECT C85 3 C86 C95 H85 CONECT C86 3 C85 C88 H86 CONECT C87 3 C17 C22 C97 CONECT C88 3 C86 C89 H88 CONECT C89 3 C88 C91 C96 CONECT C91 3 C89 C92 H91 CONECT C92 3 C91 C98 H92 CONECT C93 3 C17 C94 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C85 C94 C96 CONECT C96 3 C19 C89 C95 CONECT C97 3 C87 N99 O99 CONECT C98 3 C19 C92 C99 CONECT C99 3 C22 C98 H99 CONECT N99 3 C15 C97 HN99 CONECT O99 1 C97 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H22 1 C22 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H88 1 C88 CONECT H91 1 C91 CONECT H92 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H99 1 C99 CONECT HN99 1 N99 END HET 13M 62 HETNAM 13M (2S)-2-(4-methoxy-3-{[(pyren-1-ylcarbonyl)amino]methyl} HETNAM 2 13M benzyl)butanoic acid FORMUL 13M C30 H27 N1 O4 RESIDUE 13N 60 CONECT CAL 3 CAJ CBC HAL CONECT CAJ 3 CAL CAI HAJ CONECT CAI 3 CAJ CAK HAI CONECT CAK 3 CAI CAM HAK CONECT CAM 3 CAK CBC HAM CONECT CBC 3 CAL CAM CAT CONECT CAT 4 CBC NAW HAT1 HAT2 CONECT NAW 3 CAT CAZ HAW CONECT CAZ 3 NAW OAC CBG CONECT OAC 1 CAZ CONECT CBG 4 CAZ CAS CAX HBG CONECT CAS 4 CBG CAQ HAS1 HAS2 CONECT CAQ 4 CAS CAO HAQ1 HAQ2 CONECT CAO 4 CAQ CAG HAO1 HAO2 CONECT CAG 3 CAO CAH HAG CONECT CAH 3 CAG CAP HAH CONECT CAP 4 CAH CAR HAP1 HAP2 CONECT CAR 4 CAP NAV HAR1 HAR2 CONECT NAV 3 CAR CAY HAV CONECT CAY 3 NAV OAB CBF CONECT OAB 1 CAY CONECT CBF 3 CAY CBB CBE CONECT CBB 3 CBF OAE CAN CONECT OAE 2 CBB HAE CONECT CAN 3 CBB CBA HAN CONECT CBA 3 CAN OAD CBD CONECT OAD 2 CBA HAD CONECT CBD 3 CBA CL1 CBE CONECT CL1 1 CBD CONECT CBE 3 CBF CBD CAU CONECT CAU 4 CBE CAX HAU1 HAU2 CONECT CAX 3 CBG CAU OAA CONECT OAA 1 CAX CONECT HAL 1 CAL CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HAT1 1 CAT CONECT HAT2 1 CAT CONECT HAW 1 NAW CONECT HBG 1 CBG CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAV 1 NAV CONECT HAE 1 OAE CONECT HAN 1 CAN CONECT HAD 1 OAD CONECT HAU1 1 CAU CONECT HAU2 1 CAU END HET 13N 60 HETNAM 13N (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO- HETNAM 2 13N 1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADEC HETNAM 3 13N INE-10-CARBOXAMIDE FORMUL 13N C25 H27 Cl1 N2 O5 RESIDUE 13P 17 CONECT P 4 O1P O2P O3P O1 CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O1 2 P C1 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 C1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 13P 17 HETNAM 13P 1,3-DIHYDROXYACETONEPHOSPHATE FORMUL 13P C3 H7 O6 P RESIDUE 13Q 52 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N1 C11 H5 CONECT N1 3 C7 C8 C18 CONECT O1 1 C8 CONECT C8 3 N1 O1 C9 CONECT O2 1 C23 CONECT C9 4 C8 C10 C22 H6 CONECT C10 4 C9 C11 H8 H7 CONECT C11 4 C7 C10 C12 H9 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C17 H10 CONECT C14 3 C12 C15 H11 CONECT C15 3 C14 C16 CL2 CONECT O3 2 C23 H23 CONECT C16 3 C15 C17 H12 CONECT C17 3 C13 C16 H13 CONECT C18 4 N1 C19 H15 H14 CONECT C19 4 C18 C20 C21 H16 CONECT C20 4 C19 C21 H18 H17 CONECT C21 4 C19 C20 H20 H19 CONECT C22 4 C9 C23 H22 H21 CONECT C23 3 O2 O3 C22 CONECT CL1 1 C3 CONECT CL2 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H8 1 C10 CONECT H7 1 C10 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H23 1 O3 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H15 1 C18 CONECT H14 1 C18 CONECT H16 1 C19 CONECT H18 1 C20 CONECT H17 1 C20 CONECT H20 1 C21 CONECT H19 1 C21 CONECT H22 1 C22 CONECT H21 1 C22 END HET 13Q 52 HETNAM 13Q [(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cy HETNAM 2 13Q clopropylmethyl)-2-oxopiperidin-3-yl]acetic acid FORMUL 13Q C23 H23 Cl2 N1 O3 RESIDUE 13R 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13R 54 HETNAM 13R 13(R)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13R C18 H32 O4 RESIDUE 13S 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H91 CONECT C10 3 C9 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 4 C12 C14 O21 H131 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O19 1 C1 CONECT O20 2 C1 H201 CONECT O21 2 C13 O22 CONECT O22 2 O21 H221 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 O20 CONECT H221 1 O22 END HET 13S 54 HETNAM 13S 13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID FORMUL 13S C18 H32 O4 RESIDUE 13T 92 CONECT O1 2 C1 C29 CONECT O2 1 C1 CONECT O3 2 C2 HO3 CONECT O4 2 C3 C32 CONECT O5 1 C5 CONECT O6 2 C7 HO6 CONECT O7 1 C11 CONECT O9 1 C15 CONECT O10 2 C17 HO10 CONECT C1 3 O1 O2 C2 CONECT C2 4 O3 C1 C3 H2 CONECT C3 4 O4 C2 C4 H3 CONECT C4 4 C3 C5 C24 H4 CONECT C5 3 O5 C4 C6 CONECT C6 4 C5 C7 C25 H6 CONECT C7 4 O6 C6 C8 H7 CONECT C8 3 C7 C9 C26 CONECT C9 3 C8 C10 H9 CONECT C10 4 C9 C11 C27 H10 CONECT C11 3 O7 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 C28 H14 CONECT C15 3 O9 C14 C16 CONECT C16 4 C15 C17 C29 H16 CONECT C17 4 O10 C16 C18 H17 CONECT C18 4 C17 C19 C30 O11 CONECT C19 4 C18 C20 O11 H19 CONECT C20 4 C19 C21 C31 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 H231 H232 H233 CONECT C24 4 C4 H241 H242 H243 CONECT C25 4 C6 H251 H252 H253 CONECT C26 4 C8 H261 H262 H263 CONECT C27 4 C10 H271 H272 H273 CONECT C28 4 C14 H281 H282 H283 CONECT C29 4 O1 C16 H291 H292 CONECT C30 4 C18 H301 H302 H303 CONECT C31 4 C20 H311 H312 H313 CONECT C32 4 O4 H321 H322 H323 CONECT O11 2 C18 C19 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT HO10 1 O10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 13T 92 HETNAM 13T 13-DEOXYTEDANOLIDE FORMUL 13T C32 H50 O10 RESIDUE 13U 65 CONECT C14 3 O32 C5 N1 CONECT O32 1 C14 CONECT C5 4 C14 N21 H5 H5A CONECT N21 3 C5 C49 HN21 CONECT C49 4 N21 C48 C42 H49 CONECT C48 4 C49 C47 H48 H48A CONECT C47 4 C48 C46 H47 H47A CONECT C46 4 C47 C45 H46 H46A CONECT C45 4 C46 C44 H45 H45A CONECT C44 4 C45 C43 H44 H44A CONECT C43 4 C44 C42 H43 H43A CONECT C42 4 C49 C43 H42 H42A CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN21 1 N21 CONECT H49 1 C49 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H42 1 C42 CONECT H42A 1 C42 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 13U 65 HETSYN 13U (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctyl HETSYN 2 13U amino)ethanoyl]pyrrolidine-2-carboxamide HETNAM 13U N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinam HETNAM 2 13U ide FORMUL 13U C23 H35 N5 O2 RESIDUE 13V 49 CONECT N3 3 C15 H1 H2 CONECT C15 3 N3 N2 N4 CONECT N2 2 C15 C14 CONECT N4 2 C15 C16 CONECT C16 3 N4 C17 H3 CONECT C17 3 C16 O2 C14 CONECT O2 2 C17 C18 CONECT C18 4 O2 C19 H4 H5 CONECT C19 4 C18 O3 H6 H7 CONECT O3 2 C19 C20 CONECT C20 4 O3 H8 H9 H10 CONECT C14 3 N2 C17 C11 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 N1 H11 CONECT N1 3 C10 C9 H12 CONECT C12 3 C11 C9 C13 CONECT C9 3 N1 C12 C8 CONECT C8 3 C9 C7 H13 CONECT C7 3 C8 C6 H14 CONECT C13 3 C12 C6 H15 CONECT C6 3 C7 C13 C5 CONECT C5 2 C6 C4 CONECT C4 2 C5 C1 CONECT C1 4 C4 C3 C2 O1 CONECT C3 4 C1 H16 H17 H18 CONECT C2 4 C1 H19 H20 H21 CONECT O1 2 C1 H22 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C16 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C10 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C7 CONECT H15 1 C13 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C3 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C2 CONECT H22 1 O1 END HET 13V 49 HETNAM 13V 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-ind HETNAM 2 13V ol-5-yl}-2-methylbut-3-yn-2-ol FORMUL 13V C20 H22 N4 O3 RESIDUE 13W 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C17 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C10 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 S1 C11 CONECT S1 2 C9 C10 CONECT C10 3 C7 S1 H6 CONECT C11 4 C9 C12 N2 C15 CONECT C12 4 C11 C13 H7 H8 CONECT C13 3 C12 N1 O1 CONECT N1 3 C13 C14 C16 CONECT C14 3 N1 N2 N3 CONECT N2 3 C11 C14 H17 CONECT N3 2 C14 H9 CONECT C15 4 C11 H11 H12 H13 CONECT C16 4 N1 H14 H15 H16 CONECT O1 1 C13 CONECT C17 2 C3 N4 CONECT N4 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N3 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N2 END HET 13W 39 HETNAM 13W 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimi HETNAM 2 13W din-4-yl]thiophen-3-yl}benzonitrile FORMUL 13W C17 H16 N4 O1 S1 RESIDUE 13X 15 CONECT O9 2 C4 H1 CONECT C4 3 O9 C3 C5 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 O8 C1 CONECT O8 2 C2 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 O7 C1 CONECT O7 2 C6 H5 CONECT C1 3 C2 C6 H6 CONECT H1 1 O9 CONECT H2 1 C3 CONECT H3 1 O8 CONECT H4 1 C5 CONECT H5 1 O7 CONECT H6 1 C1 END HET 13X 15 HETSYN 13X Phloroglucinol HETNAM 13X benzene-1,3,5-triol FORMUL 13X C6 H6 O3 RESIDUE 13Y 69 CONECT C2 3 CL1 C3 C7 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 O8 CONECT CL1 1 C2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C6 H4 CONECT O8 2 C6 C9 CONECT C9 3 O8 C10 C14 CONECT C10 3 C9 C11 C37 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C15 CONECT C14 3 C9 C13 H7 CONECT C15 4 C13 C16 N20 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 C19 H11 CONECT C18 4 C17 H12 H13 H14 CONECT C19 4 C17 H15 H16 H17 CONECT N20 3 C15 C22 C26 CONECT C22 4 N20 C23 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 C25 H23 H24 CONECT C25 4 C24 C26 N27 H25 CONECT C26 4 N20 C25 H26 H27 CONECT N27 3 C25 C28 C34 CONECT C28 3 N27 C29 H28 CONECT C29 3 C28 C30 C36 CONECT C30 3 C29 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C34 H29 CONECT C34 3 N27 N32 O35 CONECT O35 1 C34 CONECT C36 4 C29 H30 H31 H32 CONECT C37 3 C10 O38 O39 CONECT O38 2 C37 H33 CONECT O39 1 C37 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C28 CONECT H29 1 N32 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 O38 END HET 13Y 69 HETNAM 13Y 2-(3-chlorophenoxy)-4-{(1R)-3-methyl-1-[(3S)-3-(5-methy HETNAM 2 13Y l-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-y HETNAM 3 13Y l]butyl}benzoic acid FORMUL 13Y C28 H32 Cl1 N3 O5 RESIDUE 13Z 55 CONECT C1 4 C2 C7 N1 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 F1 H3 CONECT C4 4 C3 N1 H4 H4A CONECT C5 3 C6 N1 O1 CONECT C6 4 C5 N4 H6 H6A CONECT C7 4 C1 C8 O2 H7 CONECT N1 3 C1 C4 C5 CONECT N2 2 N3 C8 CONECT N3 2 N2 C9 CONECT N4 3 C6 C11 HN4 CONECT C8 3 C7 N2 O3 CONECT C10 4 C9 C12 C14 C16 CONECT F1 1 C3 CONECT O1 1 C5 CONECT O2 2 C7 HO2 CONECT C9 3 N3 C10 O3 CONECT O3 2 C8 C9 CONECT C12 4 C10 H12 H12A H12B CONECT C14 4 C10 H14 H14A H14B CONECT C16 4 C10 H16 H16A H16B CONECT C11 4 N4 C13 C15 C17 CONECT C13 4 C11 H13 H13A H13B CONECT C15 4 C11 O4 H15 H15A CONECT C17 4 C11 H17 H17A H17B CONECT O4 2 C15 HO4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT HN4 1 N4 CONECT HO2 1 O2 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO4 1 O4 END HET 13Z 55 HETNAM 13Z 2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-y HETNAM 2 13Z l)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl) HETNAM 3 13Z amino]-2-methylpropan-1-ol FORMUL 13Z C17 H29 F N4 O4 RESIDUE 140 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N H21 H22 CONECT N 3 C2 C3 HN CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN 1 N CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 140 57 HETSYN 140 N-HEXADECANOYLGLYCINE HETNAM 140 N-PALMITOYLGLYCINE FORMUL 140 C18 H35 N1 O3 RESIDUE 141 15 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 N8 H1 CONECT N8 3 C7 N9 H2 CONECT N9 3 N8 C4 H5 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT O2 1 C2 CONECT C2 3 N3 O2 N1 CONECT N1 3 C6 C2 H4 CONECT H1 1 C7 CONECT H2 1 N8 CONECT H4 1 N1 CONECT H5 1 N9 END HET 141 15 HETSYN 141 Alloxanthine HETNAM 141 Oxypurinol FORMUL 141 C5 H4 N4 O2 RESIDUE 142 30 CONECT NN 3 N CA HNN CONECT N 3 NN HN1 HN2 CONECT CA 4 NN CB CB1 C CONECT CB 4 CA CG HB1 HB2 CONECT CB1 4 CA HB11 HB12 HB13 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ OE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OE1 2 CE1 HE1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOX CONECT HNN 1 NN CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HB13 1 CB1 CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HE1 1 OE1 CONECT HOX 1 OXT END HET 142 30 HETSYN 142 KINSON; 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-P HETSYN 2 142 ROPIONIC ACID HETNAM 142 CARBIDOPA FORMUL 142 C10 H14 N2 O4 RESIDUE 143 30 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB CD CONECT C 3 CA O OXT CONECT O 1 C CONECT CI 4 NI CJ CF HI CONECT NI 3 CI HI1 HI2 CONECT CJ 3 CI OJ1 OJ2 CONECT OJ1 2 CJ HJ1 CONECT OJ2 1 CJ CONECT CF 3 CI OF CE CONECT OF 2 CF NX CONECT NX 3 OF CD HX CONECT CD 4 SG NX CE HD CONECT CE 3 CF CD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HI 1 CI CONECT HI1 1 NI CONECT HI2 1 NI CONECT HJ1 1 OJ1 CONECT HX 1 NX CONECT HD 1 CD CONECT HE 1 CE CONECT HXT 1 OXT END HET 143 30 HETSYN 143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZO HETSYN 2 143 L-3-YLSULFANYL]-PROPIONIC ACID HETNAM 143 S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE FORMUL 143 C8 H13 N3 O5 S RESIDUE 144 20 CONECT C1 4 N H11 H12 H13 CONECT N 4 C1 C2 C3 C4 CONECT C2 4 N O2 H21 H22 CONECT O2 2 C2 HO2 CONECT C3 4 N O3 H31 H32 CONECT O3 2 C3 HO3 CONECT C4 4 N O4 H41 H42 CONECT O4 2 C4 HO4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO4 1 O4 END HET 144 20 HETNAM 144 TRIS-HYDROXYMETHYL-METHYL-AMMONIUM FORMUL 144 C4 H12 N1 O3 1+ RESIDUE 145 36 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1 2 C1 C1' CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' N1' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H4' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C2' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 145 36 HETSYN 145 1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 2-nitrophen HETSYN 2 145 yl beta-D-galactoside; 2-nitrophenyl D-galactoside; 2-n HETSYN 3 145 itrophenyl galactoside HETNAM 145 2-nitrophenyl beta-D-galactopyranoside FORMUL 145 C12 H15 N1 O8 RESIDUE 146 106 CONECT C1 3 N2 N7 O1 CONECT C2 4 C20 N2 H21A H22 CONECT C3 4 C4 C31 N2 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C61 N7 H6 CONECT C7 4 C70 N7 H71A H72 CONECT C20 3 C2 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C20 C24 H25 CONECT C26 3 C22 N26 O26 CONECT C27 3 N26 N3 N27 CONECT C9 3 C11 C29 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C28 H14 CONECT C28 3 C14 C29 N27 CONECT C29 3 C9 C28 N3 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C70 3 C7 C71 C75 CONECT C71 3 C70 C72 H71 CONECT C72 3 C71 C73 C76 CONECT C73 3 C72 C74 H73 CONECT C74 3 C73 C75 H74 CONECT C75 3 C70 C74 H75 CONECT C76 3 C72 N76 O76 CONECT C77 3 N76 N1 N77 CONECT C15 3 C8 C79 H15 CONECT C8 3 C15 C10 H8 CONECT C10 3 C8 C12 H10 CONECT C12 3 C10 C78 H12 CONECT C78 3 C12 C79 N77 CONECT C79 3 C15 C78 N1 CONECT N2 3 C1 C2 C3 CONECT N7 3 C1 C6 C7 CONECT N26 3 C26 C27 HN6 CONECT N3 3 C27 C29 HN3 CONECT N27 2 C27 C28 CONECT N76 3 C76 C77 HN7 CONECT N1 2 C77 C79 CONECT N77 3 C77 C78 HN77 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H71 1 C71 CONECT H73 1 C73 CONECT H74 1 C74 CONECT H75 1 C75 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT HN6 1 N26 CONECT HN3 1 N3 CONECT HN7 1 N76 CONECT HN77 1 N77 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 146 106 HETSYN 146 SD146 HETNAM 146 [4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO-5, HETNAM 2 146 6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN HETNAM 3 146 E-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H-BENZIMIDAZOL-2-Y HETNAM 4 146 LBENZAMIDE] FORMUL 146 C49 H44 N8 O5 RESIDUE 147 36 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT O1 2 C1 C1' CONECT C1' 3 O1 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' N1' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT N1' 3 C4' O2' O3' CONECT O2' 1 N1' CONECT O3' 1 N1' CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 147 36 HETSYN 147 1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE; 4-nitrophen HETSYN 2 147 yl beta-D-galactoside; 4-nitrophenyl D-galactoside; 4-n HETSYN 3 147 itrophenyl galactoside HETNAM 147 4-nitrophenyl beta-D-galactopyranoside FORMUL 147 C12 H15 N1 O8 RESIDUE 148 33 CONECT O1 2 C2 HO1 CONECT O2 2 C3 HO2 CONECT O3 2 C4 HO3 CONECT O4 2 C6 HO4 CONECT O5 2 C8 HO5 CONECT N1 3 C1 C5 C7 CONECT C1 4 N1 C2 C3 C4 CONECT C2 4 O1 C1 H21 H22 CONECT C3 4 O2 C1 H31 H32 CONECT C4 4 O3 C1 H41 H42 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 O4 C5 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 O5 C7 H81 H82 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 148 33 HETNAM 148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE HETNAM 2 148 -1,3-DIOL FORMUL 148 C8 H19 N1 O5 RESIDUE 149 22 CONECT C1 3 C2 O1 O5 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 1 C1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 149 22 HETSYN 149 (3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- HETSYN 2 149 one HETNAM 149 D-galactonolactone FORMUL 149 C6 H10 O6 RESIDUE 14A 54 CONECT N1 2 C2 HN1 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 HN31 HN32 CONECT N4 3 C2 O5 HN4 CONECT O5 2 N4 C6 CONECT C6 4 O5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 O9 H81 H82 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 CL16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C17 CONECT C15 3 C10 C14 H15 CONECT CL16 1 C12 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C23 CONECT C20 4 N19 C21 H201 H202 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C23 4 N19 C24 C27 H23 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C23 C26 H271 H272 CONECT HN1 1 N1 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 END HET 14A 54 HETNAM 14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPEN HETNAM 2 14A TYLBENZAMIDE FORMUL 14A C19 H27 Cl1 N4 O3 RESIDUE 14B 23 CONECT CAA 4 CAI HAA HAAA HAAB CONECT CAB 4 CAJ HAB HABA HABB CONECT NAC 3 CAK HNAC HNAA CONECT OAD 2 CAH HOAD CONECT OAE 1 CAH CONECT CAF 3 CAI CAJ HAF CONECT CAG 3 CAI CAL HAG CONECT CAH 3 OAD OAE CAL CONECT CAI 3 CAA CAF CAG CONECT CAJ 3 CAB CAF CAK CONECT CAK 3 NAC CAJ CAL CONECT CAL 3 CAG CAH CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 14B 23 HETNAM 14B 2-amino-3,5-dimethylbenzoic acid FORMUL 14B C9 H11 N1 O2 RESIDUE 14C 28 CONECT C10 3 C13 C8 C1 CONECT C13 4 C10 H13 H13A H13B CONECT CL39 1 C30 CONECT C30 3 CL39 C28 N32 CONECT C28 3 C30 C26 H28 CONECT N32 2 C30 C34 CONECT C34 3 N32 C36 H34 CONECT C36 3 C34 C26 H36 CONECT C26 3 C28 C36 N19 CONECT N19 3 C26 C21 C15 CONECT C21 3 N19 O23 C6 CONECT O23 1 C21 CONECT C6 3 C21 C4 C8 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C15 3 N19 O17 C8 CONECT O17 1 C15 CONECT C8 3 C10 C6 C15 CONECT C1 3 C10 C2 H1 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 END HET 14C 28 HETNAM 14C 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)- HETNAM 2 14C dione FORMUL 14C C14 H9 Cl1 N2 O2 RESIDUE 14D 57 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 H4 CONECT N1 3 C3 C4 C6 CONECT C4 3 N1 O1 N2 CONECT O1 1 C4 CONECT N2 3 C4 C5 H5 CONECT C5 3 C2 N2 O2 CONECT O2 1 C5 CONECT C6 4 N1 C7 C10 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 N3 H11 H12 CONECT N3 3 C9 C10 C11 CONECT C10 4 C6 N3 H14 H15 CONECT C11 4 N3 C12 H16 H17 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 C16 H20 CONECT C16 3 C15 C17 O3 CONECT C17 3 C12 C16 H21 CONECT O3 2 C16 C18 CONECT C18 3 O3 C19 C23 CONECT C19 3 C18 C20 H22 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 3 C21 C23 C24 CONECT C23 3 C18 C22 H25 CONECT C24 4 C22 F1 F2 F3 CONECT F1 1 C24 CONECT F2 1 C24 CONECT F3 1 C24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N2 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C17 CONECT H22 1 C19 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C23 END HET 14D 57 HETNAM 14D 5-methyl-1-[(3S)-1-{3-[3-(trifluoromethyl)phenoxy]benzy HETNAM 2 14D l}piperidin-3-yl]pyrimidine-2,4(1H,3H)-dione FORMUL 14D C24 H24 F3 N3 O3 RESIDUE 14E 44 CONECT O4 1 C25 CONECT N1 2 O1 C13 CONECT O1 2 N1 C15 CONECT C25 3 O4 C17 OXT CONECT C17 4 C25 C16 C18 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C14 3 C13 C15 H4 CONECT C13 3 N1 C14 C12 CONECT C12 3 C13 C11 C9 CONECT C11 3 C12 C10 H5 CONECT C10 3 C11 C7 H6 CONECT C7 3 C10 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C12 C8 H9 CONECT C15 3 O1 C16 C14 CONECT C18 4 C17 P1 H10 H11 CONECT P1 4 C18 O2 O3 C19 CONECT O2 2 P1 H12 CONECT O3 1 P1 CONECT C19 3 P1 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 BR1 C23 CONECT BR1 1 C22 CONECT C23 3 C22 C24 H15 CONECT C24 3 C19 C23 H16 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 O2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT END HET 14E 44 HETNAM 14E (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-p HETNAM 2 14E henyl-1,2-oxazol-5-yl)methyl]propanoic acid FORMUL 14E C19 H17 Br1 N1 O5 P1 RESIDUE 14F 25 CONECT CAA 4 OAH HAA HAAA HAAB CONECT CAB 4 OAI HAB HABA HABB CONECT NAC 3 CAK HNAC HNAA CONECT OAD 2 CAJ HOAD CONECT OAE 1 CAJ CONECT CAF 3 CAK CAL HAF CONECT CAG 3 CAM CAN HAG CONECT OAH 2 CAA CAL CONECT OAI 2 CAB CAM CONECT CAJ 3 OAD OAE CAN CONECT CAK 3 NAC CAF CAN CONECT CAL 3 CAF OAH CAM CONECT CAM 3 CAG OAI CAL CONECT CAN 3 CAG CAJ CAK CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HNAC 1 NAC CONECT HNAA 1 NAC CONECT HOAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG END HET 14F 25 HETNAM 14F 2-amino-4,5-dimethoxybenzoic acid FORMUL 14F C9 H11 N1 O4 RESIDUE 14H 69 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 H34 H34A H34B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 14H 69 HETNAM 14H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]t HETNAM 2 14H etradecanamide FORMUL 14H C24 H41 N1 O3 RESIDUE 14I 30 CONECT CAA 3 CAB CAF HAA CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD OAM CONECT CAD 3 CAC CAE CAK CONECT CAE 3 CAD CAF CAG CONECT CAF 3 CAA CAE CAJ CONECT CAG 3 CAE CAH CAN CONECT CAH 3 CAG CAI OAP CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAF CAI HAJ CONECT CAK 3 CAD CAL HAK CONECT CAL 3 CAK OAM CAR CONECT OAM 2 CAC CAL CONECT CAN 3 CAG CAO HAN CONECT CAO 3 CAN OAP CAQ CONECT OAP 2 CAH CAO CONECT CAQ 3 CAO OAT OAU CONECT CAR 3 CAL OAS OAV CONECT OAS 2 CAR HOAS CONECT OAT 1 CAQ CONECT OAU 2 CAQ HOAU CONECT OAV 1 CAR CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HOAS 1 OAS CONECT HOAU 1 OAU END HET 14I 30 HETNAM 14I naphtho[2,1-b:7,8-b']difuran-2,9-dicarboxylic acid FORMUL 14I C16 H8 O6 RESIDUE 14J 12 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 O03 C07 CONECT O03 2 C02 C04 CONECT C04 3 O03 C05 BR1 CONECT C05 3 C01 C04 H2 CONECT BR1 1 C04 CONECT C07 3 C02 O08 O09 CONECT O08 1 C07 CONECT O09 2 C07 H3 CONECT H1 1 C01 CONECT H2 1 C05 CONECT H3 1 O09 END HET 14J 12 HETNAM 14J 5-bromofuran-2-carboxylic acid FORMUL 14J C5 H3 Br1 O3 RESIDUE 14K 64 CONECT C15 4 O14 H1 H2 H3 CONECT O14 2 C15 C11 CONECT C11 3 O14 C12 N10 CONECT C12 3 C11 C13 F16 CONECT C13 3 C12 C8 H4 CONECT F16 1 C12 CONECT N10 2 C11 C9 CONECT C9 3 N10 C8 H5 CONECT C8 3 C13 C9 N7 CONECT N7 3 C8 C2 H6 CONECT C2 3 N7 N1 C3 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 H7 CONECT C5 3 C6 C25 C4 CONECT C25 4 C5 C36 N26 H8 CONECT C36 4 C25 H9 H10 H11 CONECT N26 3 C25 C31 C27 CONECT C31 4 N26 C30 H13 H14 CONECT C30 4 C31 N29 H15 H16 CONECT C27 4 N26 C28 H17 H18 CONECT C28 4 C27 N29 H19 H20 CONECT N29 3 C30 C28 S32 CONECT S32 4 N29 C33 O35 O34 CONECT C33 4 S32 H21 H22 H23 CONECT O35 1 S32 CONECT O34 1 S32 CONECT C4 3 C5 C3 H24 CONECT C3 3 C2 C4 C17 CONECT C17 3 C3 N22 N18 CONECT N22 2 C17 C21 CONECT N18 2 C17 C19 CONECT C19 3 N18 C23 N20 CONECT C23 4 C19 H25 H26 H27 CONECT N20 2 C19 C21 CONECT C21 3 N22 N20 N24 CONECT N24 3 C21 H28 H29 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C13 CONECT H5 1 C9 CONECT H6 1 N7 CONECT H7 1 C6 CONECT H8 1 C25 CONECT H9 1 C36 CONECT H10 1 C36 CONECT H11 1 C36 CONECT H13 1 C31 CONECT H14 1 C31 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C33 CONECT H22 1 C33 CONECT H23 1 C33 CONECT H24 1 C4 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 N24 CONECT H29 1 N24 END HET 14K 64 HETNAM 14K 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1- HETNAM 2 14K [4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6 HETNAM 3 14K -methyl-1,3,5-triazin-2-amine FORMUL 14K C22 H28 F1 N9 O3 S1 RESIDUE 14L 45 CONECT C14 4 C13 C15 H14 H15 CONECT C13 4 C14 O13 C12 H13 CONECT O13 2 C13 HO13 CONECT C12 4 C13 O12 C11 H12 CONECT O12 2 C12 HO12 CONECT C11 4 C12 O11 C16 H11 CONECT O11 2 C11 HO11 CONECT C16 3 C11 C10 C15 CONECT C10 3 C16 C17 H10 CONECT C17 3 C10 C18 C9 CONECT C18 3 C17 C21 C19 CONECT C9 3 C17 C8 H9 CONECT C8 3 C9 C20 H8 CONECT C20 3 C8 C21 C7 CONECT C21 3 C18 C20 C22 CONECT C7 3 C20 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C22 H5 CONECT C22 3 C21 C5 C23 CONECT C23 3 C22 C4 C24 CONECT C4 3 C23 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C24 H1 CONECT C24 3 C23 C1 C19 CONECT C19 3 C18 C24 C15 CONECT C15 3 C14 C16 C19 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H13 1 C13 CONECT HO13 1 O13 CONECT H12 1 C12 CONECT HO12 1 O12 CONECT H11 1 C11 CONECT HO11 1 O11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 14L 45 HETNAM 14L (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr HETNAM 2 14L ]tetraphene-11,12,13-triol FORMUL 14L C24 H18 O3 RESIDUE 14M 62 CONECT C1 3 C2 O1 O2 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C7 C4 H3 CONECT C7 4 C3 C6 H4 H5 CONECT C8 3 C12 N1 N2 CONECT C9 3 C10 S1 N2 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H6 CONECT C12 3 C8 C11 H7 CONECT C13 3 C10 O3 N3 CONECT C14 4 C15 C19 N3 H8 CONECT C15 4 C14 C16 H9 H10 CONECT C16 4 C15 C17 H11 H12 CONECT C19 4 C14 C18 H13 H14 CONECT C20 4 C21 S1 H15 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C21 H19 H20 H21 CONECT S1 2 C9 C20 CONECT O1 1 C1 CONECT O2 2 C1 H22 CONECT O3 1 C13 CONECT N1 3 C8 C4 C5 CONECT N2 2 C8 C9 CONECT N3 3 C13 C14 H23 CONECT C4 4 C3 N1 H24 H25 CONECT C5 4 N1 C6 H26 H27 CONECT C6 4 C7 C5 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C19 C17 H32 H33 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 O2 CONECT H23 1 N3 CONECT H24 1 C4 CONECT H25 1 C4 CONECT H26 1 C5 CONECT H27 1 C5 CONECT H28 1 C6 CONECT H29 1 C6 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 END HET 14M 62 HETNAM 14M {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyri HETNAM 2 14M din-2-yl]piperidin-3-yl}acetic acid FORMUL 14M C22 H33 N3 O3 S1 RESIDUE 14N 32 CONECT C3 4 C2 N2 H1 H2 CONECT C2 4 C3 N1 H3 H4 CONECT N1 3 C2 C1 C5 CONECT C1 4 N1 H6 H7 H8 CONECT C5 4 N1 C4 H9 H10 CONECT C4 4 C5 N2 H11 H12 CONECT N2 3 C3 C4 C6 CONECT C6 3 N2 C7 C11 CONECT C7 3 C6 C8 H13 CONECT C8 3 C7 C9 H14 CONECT C9 3 C8 C12 C10 CONECT C12 3 C9 O2 O1 CONECT O2 1 C12 CONECT O1 2 C12 H15 CONECT C10 3 C9 C11 H16 CONECT C11 3 C6 C10 H17 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 O1 CONECT H16 1 C10 CONECT H17 1 C11 END HET 14N 32 HETNAM 14N 4-(4-methylpiperazin-1-yl)benzoic acid FORMUL 14N C12 H16 N2 O2 RESIDUE 14O 16 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F10 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 N7 CONECT C8 3 C9 N7 H8 CONECT C9 3 C5 C8 H9 CONECT F10 1 C3 CONECT N7 3 C6 C8 HN7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN7 1 N7 END HET 14O 16 HETNAM 14O 5-fluoro-1H-indole FORMUL 14O C8 H6 F1 N1 RESIDUE 14Q 52 CONECT CAY 4 CAH H1 H2 H3 CONECT CAH 4 CAY C4 H4 H5 CONECT C4 3 CAH N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAG N1 CONECT NAG 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAI C5 CONECT NAI 3 C6 H8 H9 CONECT C5 3 C4 C6 CAJ CONECT CAJ 2 C5 CAK CONECT CAK 2 CAJ CAL CONECT CAL 4 CAK CAM H10 H11 CONECT CAM 3 CAL CAR CAN CONECT CAR 3 CAM CAQ H12 CONECT CAN 3 CAM CAO H13 CONECT CAO 3 CAN OAZ CAP CONECT OAZ 2 CAO CBA CONECT CBA 4 OAZ H14 H15 H16 CONECT CAP 3 CAO CAQ H17 CONECT CAQ 3 CAR CAP CAS CONECT CAS 3 CAQ CAX CAT CONECT CAX 3 CAS CAW H18 CONECT CAW 3 CAX OBB CAV CONECT OBB 2 CAW CBC CONECT CBC 4 OBB OBD H19 H20 CONECT OBD 2 CBC CAV CONECT CAV 3 CAW OBD CAU CONECT CAU 3 CAV CAT H21 CONECT CAT 3 CAS CAU H22 CONECT H1 1 CAY CONECT H2 1 CAY CONECT H3 1 CAY CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 NAG CONECT H7 1 NAG CONECT H8 1 NAI CONECT H9 1 NAI CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAR CONECT H13 1 CAN CONECT H14 1 CBA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H17 1 CAP CONECT H18 1 CAX CONECT H19 1 CBC CONECT H20 1 CBC CONECT H21 1 CAU CONECT H22 1 CAT END HET 14Q 52 HETNAM 14Q 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-y HETNAM 2 14Q n-1-yl}-6-ethylpyrimidine-2,4-diamine FORMUL 14Q C23 H22 N4 O3 RESIDUE 14R 66 CONECT C1 4 C2 H5 H3 H4 CONECT C2 4 C1 C3 H7 H6 CONECT C3 3 C2 N1 N3 CONECT N1 2 C3 C4 CONECT C4 3 N1 C5 C8 CONECT C5 3 C4 C6 H8 CONECT C6 3 C5 N2 H9 CONECT N2 3 C6 C7 C25 CONECT C7 3 N2 O1 C8 CONECT O1 1 C7 CONECT C8 3 C4 C7 N3 CONECT N3 3 C3 C8 C9 CONECT C9 4 N3 C10 C13 H1 CONECT C10 4 C9 C11 H11 H10 CONECT C11 4 C10 C12 H13 H12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C9 C12 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H16 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C18 C22 C24 CONECT C24 3 C23 N4 N7 CONECT N4 3 C24 N5 H2 CONECT N5 2 N4 N6 CONECT N6 2 N5 N7 CONECT N7 2 C24 N6 CONECT C25 4 N2 C26 H22 H21 CONECT C26 3 C25 C27 C31 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 C29 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C29 C31 H26 CONECT C31 3 C26 C30 H27 CONECT H5 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H7 1 C2 CONECT H6 1 C2 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H1 1 C9 CONECT H11 1 C10 CONECT H10 1 C10 CONECT H13 1 C11 CONECT H12 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H2 1 N4 CONECT H22 1 C25 CONECT H21 1 C25 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C31 END HET 14R 66 HETNAM 14R 5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl] HETNAM 2 14R -2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5- HETNAM 3 14R c]pyridin-4-one FORMUL 14R C31 H27 N7 O1 RESIDUE 14S 68 CONECT O33 1 C28 CONECT C28 3 O33 C32 N24 CONECT C32 4 C28 C34 H1 H2 CONECT C34 4 C32 C29 H3 H4 CONECT C29 4 C34 N24 H5 H6 CONECT N24 3 C28 C29 C21 CONECT C21 4 N24 C19 H7 H8 CONECT C19 4 C21 C15 H9 H10 CONECT C15 4 C19 N10 H11 H12 CONECT N10 3 C15 C6 H13 CONECT C6 3 N10 O11 C2 CONECT O11 1 C6 CONECT C2 3 C6 C1 C5 CONECT C1 3 C2 N4 N3 CONECT N4 3 C1 C8 H14 CONECT C8 4 N4 C14 C13 H15 CONECT C14 4 C8 C18 H16 H17 CONECT C18 4 C14 C17 H18 H19 CONECT C17 4 C18 C13 H20 H21 CONECT C13 4 C8 C17 H22 H23 CONECT C5 3 C2 N9 H24 CONECT N9 2 C5 C7 CONECT C7 3 N9 N3 N12 CONECT N3 2 C1 C7 CONECT N12 3 C7 C16 H25 CONECT C16 4 N12 C20 H26 H27 CONECT C20 3 C16 C23 C22 CONECT C23 3 C20 C27 H28 CONECT C27 3 C23 C30 H29 CONECT C30 3 C27 C25 H30 CONECT C25 3 C30 C22 H31 CONECT C22 3 C20 C25 O26 CONECT O26 2 C22 C31 CONECT C31 4 O26 H32 H33 H34 CONECT H1 1 C32 CONECT H2 1 C32 CONECT H3 1 C34 CONECT H4 1 C34 CONECT H5 1 C29 CONECT H6 1 C29 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 N10 CONECT H14 1 N4 CONECT H15 1 C8 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C18 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C5 CONECT H25 1 N12 CONECT H26 1 C16 CONECT H27 1 C16 CONECT H28 1 C23 CONECT H29 1 C27 CONECT H30 1 C30 CONECT H31 1 C25 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 END HET 14S 68 HETNAM 14S 4-(cyclopentylamino)-2-[(2-methoxybenzyl)amino]-N-[3-(2 HETNAM 2 14S -oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide FORMUL 14S C25 H34 N6 O3 RESIDUE 14T 40 CONECT F1 1 C8 CONECT C8 4 F1 F2 C7 H81 CONECT F2 1 C8 CONECT C7 3 C8 O7 N2 CONECT O7 1 C7 CONECT N2 3 C7 C2 HN2 CONECT C2 4 N2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 C10 CONECT C10 3 O1 C9 C11 CONECT C9 3 C10 C14 H9 CONECT C14 3 C9 F3 C13 CONECT F3 1 C14 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C14 C12 F4 CONECT F4 1 C13 CONECT H81 1 C8 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 END HET 14T 40 HETSYN 14T 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-be HETSYN 2 14T ta-D-glucoside; 3,4-difluorophenyl 2-deoxy-2-[(difluoro HETSYN 3 14T acetyl)amino]-D-glucoside; 3,4-difluorophenyl 2-deoxy-2 HETSYN 4 14T -[(difluoroacetyl)amino]-glucoside HETNAM 14T 3,4-difluorophenyl 2-deoxy-2-[(difluoroacetyl)amino]-be HETNAM 2 14T ta-D-glucopyranoside FORMUL 14T C14 H15 F4 N1 O6 RESIDUE 14U 58 CONECT CAA 4 CAF HAA HAAA HAAB CONECT CAB 4 CAU HAB HABA HABB CONECT OAC 1 CAE CONECT OAD 1 CAT CONECT CAE 3 OAC CAU O3 CONECT CAF 4 CAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 3 OAD CAS CAU CONECT CAU 4 CAB CAE CAT HAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT O3 2 CAE H36 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT H36 1 O3 END HET 14U 58 HETNAM 14U (2S)-2-methyl-3-oxooctadecanoic acid FORMUL 14U C19 H36 O3 RESIDUE 14V 60 CONECT CAA 4 CAF HAA HAAA HAAB CONECT OAB 1 CAE CONECT OAC 1 CAV CONECT OAD 1 CAW CONECT CAE 3 OAB CAS O4 CONECT CAF 4 CAA CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 4 CAH CAJ HAI HAIA CONECT CAJ 4 CAI CAK HAJ HAJA CONECT CAK 4 CAJ CAL HAK HAKA CONECT CAL 4 CAK CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAT HAR HARA CONECT CAS 4 CAE CAV HAS HASA CONECT CAT 4 CAR CAW HAT HATA CONECT CAU 4 CAV CAW HAU HAUA CONECT CAV 3 OAC CAS CAU CONECT CAW 3 OAD CAT CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT O4 2 CAE H36 CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT H36 1 O4 END HET 14V 60 HETNAM 14V 3,5-dioxoicosanoic acid FORMUL 14V C20 H36 O4 RESIDUE 14W 28 CONECT C2 3 C3 C1 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 C7 CONECT C7 4 C1 N8 H71 H72 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 N11 CONECT C10 4 C9 H101 H102 H103 CONECT N11 2 C9 H11 CONECT C12 4 C3 N13 H121 H122 CONECT N13 3 C12 H131 H132 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H11 1 N11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 N13 CONECT H132 1 N13 END HET 14W 28 HETNAM 14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE FORMUL 14W C10 H15 N3 RESIDUE 14X 37 CONECT C4 3 C5 C3 S CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C11 4 C10 C12 H3 H4 CONECT C7 3 C6 N1 C2 CONECT C8 3 N1 O N CONECT C9 4 C10 N2 H5 H6 CONECT C10 4 C11 C9 H7 H8 CONECT C12 4 C11 N2 H9 H10 CONECT N1 3 C7 C8 H11 CONECT N2 3 C9 C12 S CONECT C3 3 C4 C2 H12 CONECT O2 1 S CONECT S 4 C4 N2 O2 O1 CONECT O1 1 S CONECT C2 3 C7 C3 C1 CONECT C1 4 C2 N H13 H14 CONECT O 1 C8 CONECT N 3 C8 C1 C CONECT C 4 N H15 H16 H17 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 N1 CONECT H12 1 C3 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 14X 37 HETNAM 14X 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazo HETNAM 2 14X lin-2(1H)-one FORMUL 14X C13 H17 N3 O3 S1 RESIDUE 14Y 57 CONECT O2 2 C1 CA4 CONECT C1 3 O2 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C2 C4 H31C H32C CONECT C4 4 C3 C5 H41C H42C CONECT C5 4 C4 C6 H51C H52C CONECT C6 4 C5 C7 H61C H62C CONECT C7 4 C6 C8 H71C H72C CONECT C8 4 C7 C9 H81C H82C CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT CA4 4 O2 HA41 HA42 HA43 CONECT HA41 1 CA4 CONECT HA42 1 CA4 CONECT HA43 1 CA4 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 14Y 57 HETNAM 14Y METHYL(E)-OCTADEC-9-ENOATE FORMUL 14Y C19 H36 O2 RESIDUE 14Z 33 CONECT CAO 4 CAN H1 H2 H3 CONECT CAN 4 CAO NAM H4 H5 CONECT NAM 3 CAN SAP H6 CONECT SAP 4 NAM OAQ OAR CAA CONECT OAQ 1 SAP CONECT OAR 1 SAP CONECT CAA 3 SAP CAF CAB CONECT CAF 3 CAA CAE H7 CONECT CAE 3 CAF CAJ CAD CONECT CAJ 4 CAE NAI H8 H9 CONECT NAI 3 CAJ CAL CAH CONECT CAL 4 NAI H10 H11 H12 CONECT CAH 3 NAI OAK NAG CONECT OAK 1 CAH CONECT NAG 3 CAH CAD H13 CONECT CAD 3 CAE NAG CAC CONECT CAC 3 CAD CAB H14 CONECT CAB 3 CAA CAC H15 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAN CONECT H5 1 CAN CONECT H6 1 NAM CONECT H7 1 CAF CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 NAG CONECT H14 1 CAC CONECT H15 1 CAB END HET 14Z 33 HETNAM 14Z N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6- HETNAM 2 14Z sulfonamide FORMUL 14Z C11 H15 N3 O3 S1 RESIDUE 150 22 CONECT N1 3 C1 HN11 HN12 CONECT N2 3 C2 HN21 HN22 CONECT C1 3 N1 C2 C6 CONECT C2 3 N2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C5 H81 H82 H83 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 150 22 HETNAM 150 4,5-DIMETHYL-1,2-PHENYLENEDIAMINE FORMUL 150 C8 H12 N2 RESIDUE 151 60 CONECT O3 1 C2 CONECT C2 3 O3 N1 C4 CONECT N1 3 C2 C26 C8 CONECT C26 4 N1 C28 H261 H262 CONECT C28 4 C26 C29 H281 H282 CONECT C29 4 C28 N2 C8 H29 CONECT N2 3 C29 S1 H2 CONECT S1 4 N2 C3 O1 O2 CONECT C3 4 S1 H3C1 H3C2 H3C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C8 4 N1 C29 C7 H8 CONECT C7 4 C8 C27 C30 H7 CONECT C27 4 C7 C1 C17 H27 CONECT C1 4 C27 H1C1 H1C2 H1C3 CONECT C17 4 C27 H171 H172 H173 CONECT C30 3 C7 O5 O51 CONECT O5 1 C30 CONECT C4 3 C2 N3 C6 CONECT N3 2 C4 C5 CONECT C5 3 N3 O4 C9 CONECT O4 2 C5 C6 CONECT C6 3 C4 O4 H6 CONECT C9 4 C5 N4 H9C1 H9C2 CONECT N4 3 C9 C11 C12 CONECT C11 4 N4 C13 H111 H112 CONECT C13 4 C11 C14 H131 H132 CONECT C14 4 C13 C12 H141 H142 CONECT C12 4 N4 C14 H121 H122 CONECT O51 2 C30 HO' CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H2 1 N2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H27 1 C27 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT HO' 1 O51 END HET 151 60 HETNAM 151 (2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[ HETNAM 2 151 2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRR HETNAM 3 151 OLIDIN-2-YL)BUTANOIC ACID FORMUL 151 C19 H30 N4 O6 S RESIDUE 152 27 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1B CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 H41 H42 CONECT N5 4 C4 C5A C5B C5C CONECT C5A 4 N5 H5A1 H5A2 H5A3 CONECT C5B 4 N5 H5B1 H5B2 H5B3 CONECT C5C 4 N5 H5C1 H5C2 H5C3 CONECT H1B 1 O1B CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5A3 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT H5B3 1 C5B CONECT H5C1 1 C5C CONECT H5C2 1 C5C CONECT H5C3 1 C5C END HET 152 27 HETSYN 152 (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM HETNAM 152 CARNITINE FORMUL 152 C7 H16 N1 O3 1+ RESIDUE 153 51 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 3 C24 C28 H29 CONECT C30 4 C28 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 END HET 153 51 HETNAM 153 (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZY HETNAM 2 153 L)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 153 C24 H18 Cl2 F3 N1 O3 RESIDUE 154 58 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 C16 H2 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C6 3 N1 O7 C8 CONECT O7 1 C6 CONECT C8 3 C6 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 CL14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 CL15 CONECT CL14 1 C11 CONECT CL15 1 C13 CONECT C16 4 C2 C17 H161 H162 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C23 4 N1 C24 H231 H232 CONECT C24 3 C23 C25 S28 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 S28 C29 CONECT S28 2 C24 C27 CONECT C29 3 C27 C30 O37 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 O37 CONECT O37 2 C29 C36 CONECT H2 1 C2 CONECT HO5 1 O5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 END HET 154 58 HETNAM 154 (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DI HETNAM 2 154 CHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 154 C29 H21 Cl2 N1 O4 S1 RESIDUE 155 53 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C4 H13 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 C10 CONECT C10 3 C3 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C20 3 C1 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 C24 H25 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 C33 H321 H322 CONECT C33 4 C32 N34 H331 H332 CONECT N34 2 C33 C35 CONECT C35 3 C27 N34 C40 CONECT C40 4 C35 C41 C45 H40 CONECT C41 4 C40 H411 H412 H413 CONECT C45 4 C40 H451 H452 H453 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 N22 CONECT H28 1 C28 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H40 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 END HET 155 53 HETSYN 155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL] HETSYN 2 155 -2-NAPHTHALENECARBOXAMIDINE HETNAM 155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROIS HETNAM 2 155 OQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 155 C24 H24 N4 O1 RESIDUE 156 53 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 C6 CONECT C8 3 C5 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT C10 3 C9 C11 O3 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 C15 C21 C22 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 C23 C24 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 H20 CONECT C21 4 C14 H211 H212 H213 CONECT C22 4 C14 H221 H222 H223 CONECT C23 4 C17 H231 H232 H233 CONECT C24 4 C17 H241 H242 H243 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C10 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HO2 1 O2 END HET 156 53 HETNAM 156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 156 THALEN-2-YL)-PROPENYL]-BENZOIC ACID FORMUL 156 C24 H26 O3 RESIDUE 157 38 CONECT C1 4 C2 C16 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 HN61 HN62 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O9 2 C13 HO9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 4 C12 C14 H111 H112 CONECT C12 4 C10 C11 H121 H122 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H141 H142 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 C16 H15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H15 1 C15 END HET 157 38 HETSYN 157 GR157368 HETNAM 157 6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE FORMUL 157 C12 H22 N2 O2 RESIDUE 158 24 CONECT O13 1 C5 CONECT C5 3 O13 C6 N4 CONECT C6 4 C5 S7 H61 H62 CONECT S7 2 C6 H7 CONECT N4 3 C5 C3 H4 CONECT C3 4 N4 C2 C9 H3 CONECT C2 3 C3 O8 C1 CONECT O8 1 C2 CONECT C1 4 C2 H11 H12A H13 CONECT C9 4 C3 C10 H91 H92 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 S7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H12 1 O12 END HET 158 24 HETNAM 158 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID FORMUL 158 C7 H11 N O4 S RESIDUE 159 28 CONECT O5 2 C12 HO5 CONECT C12 3 O5 O4 C8 CONECT O4 1 C12 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 O3 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT O3 2 C9 HO3 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S2 CONECT S2 4 C6 O1 O2 N1 CONECT O1 1 S2 CONECT O2 1 S2 CONECT N1 3 S2 C5 H1 CONECT C5 4 N1 C4 H51 H52 CONECT C4 4 C5 S1 H41 H42 CONECT S1 2 C4 HS1 CONECT HO5 1 O5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT H7 1 C7 CONECT H1 1 N1 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HS1 1 S1 END HET 159 28 HETNAM 159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID FORMUL 159 C9 H11 N1 O5 S2 RESIDUE 15A 32 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 C4 N5 H5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HB CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HC CONECT C2 4 C3 O2 C1 H2 CONECT O2 2 C2 HD CONECT N5 3 C5 C1 HA CONECT C1 3 C2 N5 N1 CONECT N1 2 C1 C7 CONECT C7 4 N1 C8 H7C1 H7C2 CONECT C8 4 C7 N2 H8C1 H8C2 CONECT N2 3 C8 H2N1 H2N2 CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA 1 N5 CONECT HB 1 O4 CONECT H3 1 C3 CONECT HC 1 O3 CONECT H2 1 C2 CONECT HD 1 O2 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H2N1 1 N2 CONECT H2N2 1 N2 END HET 15A 32 HETNAM 15A (2Z,3R,4S,5R,6R)-2-[(2-aminoethyl)imino]-6-(hydroxymeth HETNAM 2 15A yl)piperidine-3,4,5-triol FORMUL 15A C8 H17 N3 O4 RESIDUE 15B 74 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N14 C10 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 3 C7 C11 H12 CONECT C13 3 C11 N18 O17 CONECT N18 3 C13 C19 H18 CONECT C19 4 N18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 N22 H211 H212 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 H231 H232 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 H281 H282 CONECT C35 4 C28 C36 H351 H352 CONECT C36 4 C35 N37 H361 H362 CONECT N37 3 C36 H371 H372 CONECT C26 4 N25 C27 H261 H262 CONECT C27 4 N22 C26 H271 H272 CONECT O17 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 N37 CONECT H372 1 N37 END HET 15B 74 HETNAM 15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITR HETNAM 2 15B O-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE FORMUL 15B C23 H37 N5 O9 RESIDUE 15C 34 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N9 O11 CONECT C8 3 C5 N9 O12 CONECT N9 3 C7 C8 C13 CONECT C10 4 C1 H10 H10A H10B CONECT O11 1 C7 CONECT O12 1 C8 CONECT C13 3 N9 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 3 C16 C20 O21 CONECT C20 4 C19 H20 H20A H20B CONECT O21 1 C19 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 15C 34 HETNAM 15C 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione FORMUL 15C C17 H13 N1 O3 RESIDUE 15E 22 CONECT OAM 1 CAH CONECT CAH 3 OAM NAG NAI CONECT NAG 3 CAH CAD H1 CONECT CAD 3 NAG CAC CAE CONECT CAC 3 CAD CAB H2 CONECT CAB 3 CAC CAA H3 CONECT CAA 3 CAB BR CAF CONECT BR 1 CAA CONECT CAF 3 CAA CAE H4 CONECT CAE 3 CAD CAF CAJ CONECT CAJ 4 CAE NAI H5 H6 CONECT NAI 3 CAH CAJ CAL CONECT CAL 4 NAI H7 H8 H9 CONECT H1 1 NAG CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAL END HET 15E 22 HETNAM 15E 6-bromo-3-methyl-3,4-dihydroquinazolin-2(1H)-one FORMUL 15E C9 H9 Br1 N2 O1 RESIDUE 15F 35 CONECT CAR 3 CAK CAJ CAN CONECT CAK 3 CAR CAM HAK CONECT CAM 3 CAK NAT HAM CONECT CAJ 3 CAR CAL HAJ CONECT CAL 3 CAJ NAT HAL CONECT NAT 3 CAM CAL CAO CONECT CAO 4 NAT CAS HAO1 HAO2 CONECT CAS 3 CAO CAH CAI CONECT CAH 3 CAS CAF HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAS CAG HAI CONECT CLB 1 CAU CONECT CAU 4 CLB CLC CLD CAQ CONECT CLC 1 CAU CONECT CLD 1 CAU CONECT CAQ 3 CAU NAA OAP CONECT NAA 2 CAQ HAA CONECT OAP 2 CAQ CAN CONECT CAN 4 CAR OAP HAN1 HAN2 CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAA 1 NAA END HET 15F 35 HETNAM 15F 1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METH HETNAM 2 15F YL)PYRIDINIUM FORMUL 15F C15 H14 Cl3 N2 O1 1+ RESIDUE 15G 45 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C7 4 O2 H3 H4 H5 CONECT C8 3 C9 C14 H6 CONECT C9 3 C8 C10 C13 CONECT C10 3 C9 O1 N2 CONECT C11 4 C12 N2 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 3 C9 C12 N3 CONECT C14 3 C8 C15 N3 CONECT C15 3 C14 C16 C17 CONECT C16 3 C15 C19 H11 CONECT C19 3 C16 C20 N1 CONECT C20 4 C19 O3 H12 H13 CONECT O1 1 C10 CONECT N2 3 C10 C11 H14 CONECT N3 3 C13 C14 H15 CONECT C17 3 C15 C18 O2 CONECT C18 3 C17 N1 H16 CONECT N1 2 C19 C18 CONECT O2 2 C7 C17 CONECT O3 2 C20 C4 CONECT C4 3 C3 O3 C5 CONECT C5 3 C4 C6 H17 CONECT C6 3 C1 C5 F2 CONECT F1 1 C1 CONECT F2 1 C6 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C16 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 N2 CONECT H15 1 N3 CONECT H16 1 C18 CONECT H17 1 C5 END HET 15G 45 HETNAM 15G 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-y HETNAM 2 15G l}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one FORMUL 15G C20 H17 F2 N3 O3 RESIDUE 15H 57 CONECT N4 2 C13 C11 CONECT C13 3 N4 C17 C12 CONECT C17 3 C13 C16 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C12 H4 CONECT C12 3 C13 C14 S1 CONECT S1 2 C12 C11 CONECT C11 3 N4 S1 N3 CONECT N3 3 C11 C8 H5 CONECT C8 3 N3 C9 C7 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C5 H7 CONECT C7 3 C8 C6 H8 CONECT C6 3 C7 C5 H9 CONECT C5 3 C10 C6 O1 CONECT O1 2 C5 C3 CONECT C3 3 O1 N2 C4 CONECT N2 2 C3 C2 CONECT C2 3 N2 C1 H10 CONECT C1 3 C2 N1 H11 CONECT N1 2 C1 C4 CONECT C4 3 C3 N1 N5 CONECT N5 3 C4 C22 C18 CONECT C22 4 N5 C21 H12 H13 CONECT C21 4 C22 C20 H14 H15 CONECT C18 4 N5 C19 H16 H17 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C21 C19 C23 H20 CONECT C23 4 C20 C24 O2 H21 CONECT C24 4 C23 H22 H23 H24 CONECT O2 2 C23 H25 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 N3 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C7 CONECT H9 1 C6 CONECT H10 1 C2 CONECT H11 1 C1 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C23 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 O2 END HET 15H 57 HETNAM 15H (1S)-1-(1-{3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyr HETNAM 2 15H azin-2-yl}piperidin-4-yl)ethanol FORMUL 15H C24 H25 N5 O2 S1 RESIDUE 15I 40 CONECT C12 3 N3 N4 H12 CONECT N3 2 C12 C11 CONECT N4 3 C12 C13 H4 CONECT C13 3 N4 N5 C11 CONECT N5 2 C13 C CONECT C 3 N5 N H CONECT C11 3 N3 C13 C1 CONECT C1 3 C11 N N1 CONECT N 2 C C1 CONECT N1 3 C1 C10 C2 CONECT C10 4 N1 C9 H101 H102 CONECT C9 4 C10 C4 H91C H92C CONECT C4 4 C9 C3 C8 C5 CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 N1 C3 H21C H22C CONECT C8 4 C4 N2 H81C H82C CONECT N2 3 C8 C7 H2 CONECT C7 4 N2 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C4 C6 H51C H52C CONECT H12 1 C12 CONECT H4 1 N4 CONECT H 1 C CONECT H101 1 C10 CONECT H102 1 C10 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H2 1 N2 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H61C 1 C6 CONECT H62C 1 C6 END HET 15I 40 HETNAM 15I 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine FORMUL 15I C14 H20 N6 RESIDUE 15J 56 CONECT O2 2 C24 H1 CONECT C24 4 O2 C21 H2 H3 CONECT C21 4 C24 C22 C20 H4 CONECT C22 4 C21 C23 H5 H6 CONECT C23 4 C22 N2 H7 H8 CONECT C20 4 C21 C19 H9 H10 CONECT C19 4 C20 N2 H11 H12 CONECT N2 3 C23 C19 C4 CONECT C4 3 N2 N1 C5 CONECT N1 2 C4 C3 CONECT C3 3 N1 C2 H13 CONECT C2 3 C3 C1 H14 CONECT C1 3 C2 C5 H15 CONECT C5 3 C4 C1 O1 CONECT O1 2 C5 C6 CONECT C6 3 O1 C11 C7 CONECT C11 3 C6 C10 H16 CONECT C10 3 C11 C9 H17 CONECT C7 3 C6 C8 H18 CONECT C8 3 C7 C9 H19 CONECT C9 3 C10 C8 N3 CONECT N3 3 C9 C12 H20 CONECT C12 3 N3 N5 N4 CONECT N5 3 C12 C14 H21 CONECT C14 3 N5 C18 C13 CONECT C18 3 C14 C17 H22 CONECT C17 3 C18 C16 H23 CONECT C16 3 C17 C15 H24 CONECT C15 3 C16 C13 H25 CONECT C13 3 C14 C15 N4 CONECT N4 2 C12 C13 CONECT H1 1 O2 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C11 CONECT H17 1 C10 CONECT H18 1 C7 CONECT H19 1 C8 CONECT H20 1 N3 CONECT H21 1 N5 CONECT H22 1 C18 CONECT H23 1 C17 CONECT H24 1 C16 CONECT H25 1 C15 END HET 15J 56 HETNAM 15J (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-y HETNAM 2 15J l}piperidin-4-yl)methanol FORMUL 15J C24 H25 N5 O2 RESIDUE 15L 21 CONECT C1 3 O1 C2 O5 CONECT O1 1 C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 3 C5 O6A O6B CONECT O6A 1 C6 CONECT O6B 2 C6 H8 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H8 1 O6B END HET 15L 21 HETSYN 15L galactaro-1,5-lactone; (2S,3R,4S,5R,6S)-3,4,5-trihydrox HETSYN 2 15L y-6-oxidotetrahydro-2H-pyran-2-carboxylate HETNAM 15L D-galactaro-1,5-lactone FORMUL 15L C6 H8 O7 RESIDUE 15M 67 CONECT C1 3 C2 N O1 CONECT C2 4 C1 C3 H21A H22A CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 C10 O9 H9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 O11 H11 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 C16 O15 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 C25 H241 H242 H243 CONECT C25 4 C24 N H251 H252 CONECT N 3 C1 C25 HN CONECT O1 1 C1 CONECT O9 2 C9 HO9 CONECT O11 2 C11 H1 CONECT O15 2 C15 H2 CONECT H21A 1 C2 CONECT H22A 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN 1 N CONECT HO9 1 O9 CONECT H1 1 O11 CONECT H2 1 O15 END HET 15M 67 HETSYN 15M BIMATOPROST HETNAM 15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROX HETNAM 2 15M Y-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMID HETNAM 3 15M E FORMUL 15M C25 H37 N1 O4 RESIDUE 15N 21 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAB CAM CONECT OAB 1 CAJ CONECT CAM 4 CAJ OAI CAG H2 CONECT OAI 2 CAM CAL CONECT CAL 3 OAI CAF CAK CONECT CAF 3 CAL CAD H3 CONECT CAD 3 CAF CAC H4 CONECT CAC 3 CAD CAE H5 CONECT CAE 3 CAC CAK H6 CONECT CAK 3 CAL CAE OAH CONECT OAH 2 CAK CAG CONECT CAG 4 CAM OAH H7 H8 CONECT H1 1 OAA CONECT H2 1 CAM CONECT H3 1 CAF CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAE CONECT H7 1 CAG CONECT H8 1 CAG END HET 15N 21 HETNAM 15N (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid FORMUL 15N C9 H8 O4 RESIDUE 15O 18 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 C10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 C10 H7 CONECT C10 3 C04 C09 CL1 CONECT CL1 1 C10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H7 1 C09 END HET 15O 18 HETNAM 15O 1-chloronaphthalene FORMUL 15O C10 H7 Cl1 RESIDUE 15P 244 CONECT OXT 2 C1 HXT CONECT C1 4 OXT C2 H11 H21 CONECT C2 4 C1 O1 H12 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H13 H23 CONECT C4 4 C3 O2 H14 H24 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H15 H25 CONECT C6 4 C5 O3 H16 H26 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H17 H27 CONECT C8 4 C7 O4 H18 H28 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H19 H29 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 O7 H141 H142 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 H151 H152 CONECT C16 4 C15 O8 H161 H162 CONECT O8 2 C16 C17 CONECT C17 4 O8 C18 H171 H172 CONECT C18 4 C17 O9 H181 H182 CONECT O9 2 C18 C19 CONECT C19 4 O9 C20 H191 H192 CONECT C20 4 C19 O10 H201 H202 CONECT O10 2 C20 C21 CONECT C21 4 O10 C22 H211 H212 CONECT C22 4 C21 O11 H221 H222 CONECT O11 2 C22 C23 CONECT C23 4 O11 C24 H231 H232 CONECT C24 4 C23 O12 H241 H242 CONECT O12 2 C24 C25 CONECT C25 4 O12 C26 H251 H252 CONECT C26 4 C25 O13 H261 H262 CONECT O13 2 C26 C27 CONECT C27 4 O13 C28 H271 H272 CONECT C28 4 C27 O14 H281 H282 CONECT O14 2 C28 C29 CONECT C29 4 O14 C30 H291 H292 CONECT C30 4 C29 O15 H301 H302 CONECT O15 2 C30 C31 CONECT C31 4 O15 C32 H311 H312 CONECT C32 4 C31 O16 H321 H322 CONECT O16 2 C32 C33 CONECT C33 4 O16 C34 H331 H332 CONECT C34 4 C33 O17 H341 H342 CONECT O17 2 C34 C35 CONECT C35 4 O17 C36 H351 H352 CONECT C36 4 C35 O18 H361 H362 CONECT O18 2 C36 C37 CONECT C37 4 O18 C38 H371 H372 CONECT C38 4 C37 O19 H381 H382 CONECT O19 2 C38 C39 CONECT C39 4 O19 C40 H391 H392 CONECT C40 4 C39 O20 H401 H402 CONECT O20 2 C40 C41 CONECT C41 4 O20 C42 H411 H412 CONECT C42 4 C41 O21 H421 H422 CONECT O21 2 C42 C43 CONECT C43 4 O21 C44 H431 H432 CONECT C44 4 C43 O22 H441 H442 CONECT O22 2 C44 C45 CONECT C45 4 O22 C46 H451 H452 CONECT C46 4 C45 O23 H461 H462 CONECT O23 2 C46 C47 CONECT C47 4 O23 C48 H471 H472 CONECT C48 4 C47 O24 H481 H482 CONECT O24 2 C48 C49 CONECT C49 4 O24 C50 H491 H492 CONECT C50 4 C49 O25 H501 H502 CONECT O25 2 C50 C51 CONECT C51 4 O25 C52 H511 H512 CONECT C52 4 C51 O26 H521 H522 CONECT O26 2 C52 C53 CONECT C53 4 O26 C54 H531 H532 CONECT C54 4 C53 O27 H541 H542 CONECT O27 2 C54 C55 CONECT C55 4 O27 C56 H551 H552 CONECT C56 4 C55 O28 H561 H562 CONECT O28 2 C56 C57 CONECT C57 4 O28 C58 H571 H572 CONECT C58 4 C57 O29 H581 H582 CONECT O29 2 C58 C59 CONECT C59 4 O29 C60 H591 H592 CONECT C60 4 C59 O30 H601 H602 CONECT O30 2 C60 C61 CONECT C61 4 O30 C62 H611 H612 CONECT C62 4 C61 O31 H621 H622 CONECT O31 2 C62 C63 CONECT C63 4 O31 C64 H631 H632 CONECT C64 4 C63 O32 H641 H642 CONECT O32 2 C64 C65 CONECT C65 4 O32 C66 H651 H652 CONECT C66 4 C65 O33 H661 H662 CONECT O33 2 C66 C67 CONECT C67 4 O33 C68 H671 H672 CONECT C68 4 C67 O34 H681 H682 CONECT O34 2 C68 CM CONECT CM 4 O34 HCM1 HCM2 HCM3 CONECT HXT 1 OXT CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT H13 1 C3 CONECT H23 1 C3 CONECT H14 1 C4 CONECT H24 1 C4 CONECT H15 1 C5 CONECT H25 1 C5 CONECT H16 1 C6 CONECT H26 1 C6 CONECT H17 1 C7 CONECT H27 1 C7 CONECT H18 1 C8 CONECT H28 1 C8 CONECT H19 1 C9 CONECT H29 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H641 1 C64 CONECT H642 1 C64 CONECT H651 1 C65 CONECT H652 1 C65 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H671 1 C67 CONECT H672 1 C67 CONECT H681 1 C68 CONECT H682 1 C68 CONECT HCM1 1 CM CONECT HCM2 1 CM CONECT HCM3 1 CM END HET 15P 244 HETSYN 15P PEG 1500 HETNAM 15P POLYETHYLENE GLYCOL (N=34) FORMUL 15P C69 H140 O35 RESIDUE 15Q 28 CONECT CAK 3 CAO CAR H1 CONECT CAO 3 CAK FAD CAM CONECT FAD 1 CAO CONECT CAM 3 CAO OAB CAG CONECT OAB 2 CAM H2 CONECT CAG 3 CAM CAI H3 CONECT CAI 3 CAG CAR H4 CONECT CAR 3 CAK CAI CAS CONECT CAS 3 CAR CAP CAJ CONECT CAP 3 CAS CL CAQ CONECT CL 1 CAP CONECT CAJ 3 CAS CAH H5 CONECT CAH 3 CAJ CAN H6 CONECT CAN 3 CAH OAC CAQ CONECT OAC 2 CAN H7 CONECT CAQ 3 CAP CAN CAF CONECT CAF 3 CAQ NAL H8 CONECT NAL 2 CAF OAA CONECT OAA 2 NAL H11 CONECT H1 1 CAK CONECT H2 1 OAB CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAH CONECT H7 1 OAC CONECT H8 1 CAF CONECT H11 1 OAA END HET 15Q 28 HETNAM 15Q 2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl HETNAM 2 15Q -4,4'-diol FORMUL 15Q C13 H9 Cl1 F1 N1 O3 RESIDUE 15R 73 CONECT OAA 1 CBA CONECT CBA 3 OAA NAY CBG CONECT NAY 3 CBA CAV H29 CONECT CAV 4 NAY CBO H1 H30 CONECT CBO 4 CAV CBJ NBQ H2 CONECT CBJ 3 CBO CBG CBF CONECT CBG 3 CBA CBJ CAJ CONECT CAJ 3 CBG CAH H3 CONECT CAH 3 CAJ CAI H4 CONECT CAI 3 CAH CBF H5 CONECT CBF 3 CBJ CAI CAP CONECT CAP 4 CBF CAS H6 H7 CONECT CAS 4 CAP NBQ H8 H9 CONECT NBQ 3 CBO CAS CBC CONECT CBC 3 NBQ OAC CBN CONECT OAC 1 CBC CONECT CBN 4 CBC CAR CAQ H10 CONECT CAR 4 CBN CAU H11 H12 CONECT CAU 4 CAR NBP H13 H14 CONECT CAQ 4 CBN CAT H15 H16 CONECT CAT 4 CAQ NBP H17 H18 CONECT NBP 3 CAU CAT CBB CONECT CBB 3 NBP OAB CBH CONECT OAB 1 CBB CONECT CBH 3 CBB CAO CBE CONECT CAO 3 CBH CBD H19 CONECT CBE 3 CBH FAE CAL CONECT FAE 1 CBE CONECT CAL 3 CBE CAK H20 CONECT CAK 3 CAL CBD H21 CONECT CBD 3 CAO CAK CAW CONECT CAW 4 CBD CBI H22 H23 CONECT CBI 3 CAW NAX CBL CONECT NAX 2 CBI NAZ CONECT NAZ 3 NAX CBK H24 CONECT CBK 3 NAZ OAD CBM CONECT OAD 1 CBK CONECT CBM 3 CBK CBL CAN CONECT CBL 3 CBI CBM CAM CONECT CAM 3 CBL CAF H25 CONECT CAF 3 CAM CAG H26 CONECT CAG 3 CAF CAN H27 CONECT CAN 3 CBM CAG H28 CONECT H1 1 CAV CONECT H2 1 CBO CONECT H3 1 CAJ CONECT H4 1 CAH CONECT H5 1 CAI CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAS CONECT H9 1 CAS CONECT H10 1 CBN CONECT H11 1 CAR CONECT H12 1 CAR CONECT H13 1 CAU CONECT H14 1 CAU CONECT H15 1 CAQ CONECT H16 1 CAQ CONECT H17 1 CAT CONECT H18 1 CAT CONECT H19 1 CAO CONECT H20 1 CAL CONECT H21 1 CAK CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 NAZ CONECT H25 1 CAM CONECT H26 1 CAF CONECT H27 1 CAG CONECT H28 1 CAN CONECT H29 1 NAY CONECT H30 1 CAV END HET 15R 73 HETNAM 15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1 HETNAM 2 15R -yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9 HETNAM 3 15R a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one FORMUL 15R C33 H30 F1 N5 O4 RESIDUE 15S 64 CONECT OAC 1 CAX CONECT CAX 3 OAC NAU CBD CONECT NAU 3 CAX CAS H3 CONECT CAS 4 NAU CBG H5 H6 CONECT CBG 4 CAS CBE NBI H7 CONECT CBE 3 CBG CBD CBC CONECT CBD 3 CAX CBE CAI CONECT CAI 3 CBD CAG H8 CONECT CAG 3 CAI CAH H9 CONECT CAH 3 CAG CBC H10 CONECT CBC 3 CBE CAH CAP CONECT CAP 4 CBC CAR H11 H12 CONECT CAR 4 CAP NBI H13 H14 CONECT NBI 3 CBG CAR CAT CONECT CAT 4 NBI CAW H16 H17 CONECT CAW 3 CAT OAB N CONECT OAB 1 CAW CONECT N 3 CAW CA H18 CONECT CA 4 N CB C H19 CONECT CB 4 CA H20 H21 H22 CONECT C 3 CA O NBH CONECT O 1 C CONECT NBH 3 C CAQ CAN CONECT CAQ 4 NBH CAO H23 H24 CONECT CAO 3 CAQ CAY H25 CONECT CAN 4 NBH CAF H27 H28 CONECT CAF 4 CAN CAY H29 H30 CONECT CAY 3 CAO CAF CBB CONECT CBB 3 CAY CAL CAM CONECT CAL 3 CBB CAJ H32 CONECT CAJ 3 CAL CBA H33 CONECT CBA 3 CAJ FAE CAK CONECT FAE 1 CBA CONECT CAK 3 CBA CAM H34 CONECT CAM 3 CBB CAK H35 CONECT H3 1 NAU CONECT H5 1 CAS CONECT H6 1 CAS CONECT H7 1 CBG CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAH CONECT H11 1 CAP CONECT H12 1 CAP CONECT H13 1 CAR CONECT H14 1 CAR CONECT H16 1 CAT CONECT H17 1 CAT CONECT H18 1 N CONECT H19 1 CA CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CB CONECT H23 1 CAQ CONECT H24 1 CAQ CONECT H25 1 CAO CONECT H27 1 CAN CONECT H28 1 CAN CONECT H29 1 CAF CONECT H30 1 CAF CONECT H32 1 CAL CONECT H33 1 CAJ CONECT H34 1 CAK CONECT H35 1 CAM END HET 15S 64 HETNAM 15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)- HETNAM 2 15S yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexah HETNAM 3 15S ydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide FORMUL 15S C27 H29 F1 N4 O3 RESIDUE 15T 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 4 C22 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 2 C27 N29 CONECT N29 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H7 1 N16 END HET 15T 48 HETNAM 15T 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrol HETNAM 2 15T o[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile FORMUL 15T C19 H23 N5 O1 RESIDUE 15U 71 CONECT S 4 O1 O2 C8 N1 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H2 CONECT C2 4 C1 C3 C10 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H9 H10 H11 CONECT N 3 C1 C9 H12 CONECT N1 3 S CA H13 CONECT CA 4 N1 C CB H14 CONECT C 3 CA O N2 CONECT O 1 C CONECT CB 4 CA CG H15 H16 CONECT CG 4 CB CD H17 H18 CONECT CD 4 CG NE H19 H20 CONECT NE 3 CD CZ H21 CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ H22 H23 CONECT NH2 2 CZ H24 CONECT N2 3 C C11 C51 CONECT C11 4 N2 C21 C61 H26 CONECT C21 4 C11 C31 H27 H28 CONECT C31 4 C21 C41 C71 H29 CONECT C41 4 C31 C51 H30 H31 CONECT C51 4 N2 C41 H32 H33 CONECT C61 3 C11 O11 O21 CONECT O11 1 C61 CONECT O21 2 C61 H34 CONECT C71 4 C31 H35 H36 H37 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT H13 1 N1 CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CG CONECT H18 1 CG CONECT H19 1 CD CONECT H20 1 CD CONECT H21 1 NE CONECT H22 1 NH1 CONECT H23 1 NH1 CONECT H24 1 NH2 CONECT H26 1 C11 CONECT H27 1 C21 CONECT H28 1 C21 CONECT H29 1 C31 CONECT H30 1 C41 CONECT H31 1 C41 CONECT H32 1 C51 CONECT H33 1 C51 CONECT H34 1 O21 CONECT H35 1 C71 CONECT H36 1 C71 CONECT H37 1 C71 END HET 15U 71 HETSYN 15U S-argatroban HETNAM 15U (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrah HETNAM 2 15U ydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carb HETNAM 3 15U oxylic acid FORMUL 15U C23 H36 N6 O5 S1 RESIDUE 15V 38 CONECT C4 3 N2 C1 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C6 C7 C3 CONECT C6 3 C5 N3 H3 CONECT C11 3 C13 C17 N5 CONECT C7 3 C5 N6 O1 CONECT C8 3 C9 C12 N4 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N5 N6 CONECT C12 4 C8 H5 H6 H7 CONECT C13 3 C14 C11 H8 CONECT N1 2 C3 C2 CONECT N2 3 C4 C3 N3 CONECT C3 3 C5 N1 N2 CONECT N3 2 C6 N2 CONECT CL1 1 C16 CONECT C16 3 CL1 C15 C17 CONECT C15 3 C14 C16 H9 CONECT C17 3 C11 C16 H10 CONECT N5 3 C11 C10 N4 CONECT N4 2 C8 N5 CONECT N6 3 C7 C10 H11 CONECT O1 1 C7 CONECT C2 3 N1 C1 H12 CONECT C1 3 C4 C2 H13 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 N6 CONECT H12 1 C2 CONECT H13 1 C1 END HET 15V 38 HETNAM 15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo HETNAM 2 15V [1,5-a]pyrimidine-3-carboxamide FORMUL 15V C17 H13 Cl1 N6 O1 RESIDUE 15W 32 CONECT CAS 4 OAR H1 H2 H3 CONECT OAR 2 CAS CAP CONECT CAP 3 OAR CAO CAL CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAL 3 CAP CAM H6 CONECT CAM 3 CAL CAK H7 CONECT CAK 3 CAN CAM CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB H8 CONECT CAB 3 CAA OAT CAC CONECT OAT 2 CAB H9 CONECT CAC 3 CAB CAD H10 CONECT CAD 3 CAC CAE H11 CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG H12 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAL CONECT H7 1 CAM CONECT H8 1 CAA CONECT H9 1 OAT CONECT H10 1 CAC CONECT H11 1 CAD CONECT H12 1 CAH END HET 15W 32 HETSYN 15W 7-hydroxy-4'-methoxyflavone HETNAM 15W 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one FORMUL 15W C16 H12 O4 RESIDUE 15X 47 CONECT C1 3 C2 C6 C16 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N47 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 C26 CONECT C15 3 C14 C16 F59 CONECT C16 3 C1 C15 C17 CONECT C17 3 C16 C18 O43 CONECT C18 3 C13 C17 H18 CONECT C26 4 C14 C28 H26 H26A CONECT C28 3 C26 C30 C34 CONECT C30 3 C28 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 N51 CONECT C33 3 C32 C34 H33 CONECT C34 3 C28 C33 H34 CONECT C43 4 O43 H43 H43A H43B CONECT O43 2 C17 C43 CONECT N47 3 C3 O49 O51 CONECT O49 1 N47 CONECT N51 3 C32 C53 HN51 CONECT O51 1 N47 CONECT C53 3 N51 N55 O57 CONECT N55 3 C53 HN55 HN5A CONECT O57 1 C53 CONECT F59 1 C15 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT HN51 1 N51 CONECT HN55 1 N55 CONECT HN5A 1 N55 END HET 15X 47 HETNAM 15X 1-{4-[(2-fluoro-6-methoxy-3'-nitrobiphenyl-3-yl)methyl] HETNAM 2 15X phenyl}urea FORMUL 15X C21 H18 F1 N3 O4 RESIDUE 15Y 28 CONECT S 4 O1 O2 C8 O3 CONECT O1 1 S CONECT O2 1 S CONECT C1 4 C2 N H1 H2 CONECT C2 4 C1 C3 C10 H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 S C7 C9 CONECT C9 3 C4 C8 N CONECT C10 4 C2 H9 H10 H11 CONECT N 3 C1 C9 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT O3 2 S HXT CONECT HXT 1 O3 END HET 15Y 28 HETNAM 15Y (3S)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonic ac HETNAM 2 15Y id FORMUL 15Y C10 H13 N1 O3 S1 RESIDUE 15Z 30 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAT CAP CONECT OAT 2 CAL H2 CONECT CAP 3 CAL OAS CAO CONECT OAS 2 CAP H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAJ CONECT CAJ 3 CAK OAG CAI CONECT OAG 2 CAJ CAF CONECT CAF 3 OAG CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA OAR CAC CONECT OAR 2 CAB H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAH CONECT CAH 3 CAE OAQ CAI CONECT OAQ 1 CAH CONECT CAI 3 CAJ CAH H10 CONECT H1 1 CAM CONECT H2 1 OAT CONECT H3 1 OAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 OAR CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAI END HET 15Z 30 HETSYN 15Z 7,3',4'-Trihydroxyflavone HETNAM 15Z 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one FORMUL 15Z C15 H10 O5 RESIDUE 160 59 CONECT O35 1 C18 CONECT C18 3 O35 C19 N17 CONECT C19 3 C18 S20 C23 CONECT S20 2 C19 C21 CONECT C21 3 S20 S24 C22 CONECT S24 4 C21 O33 O34 C25 CONECT O33 1 S24 CONECT O34 1 S24 CONECT C25 4 S24 H251 H252 H253 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 H161 H162 CONECT C15 4 C16 S14 H151 H152 CONECT S14 2 C15 S13 CONECT S13 2 S14 C12 CONECT C12 4 S13 C8 H121 H122 CONECT C8 3 C12 C9 C7 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C6 H11 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 S5 CONECT S5 4 C6 O27 O28 N4 CONECT O27 1 S5 CONECT O28 1 S5 CONECT N4 3 S5 C3 H4 CONECT C3 4 N4 C2 C29 H3 CONECT C2 3 C3 O26 C1 CONECT O26 1 C2 CONECT C1 4 C2 H11A H12 H13 CONECT C29 4 C3 C30 H291 H292 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H17 1 N17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H7 1 C7 CONECT H4 1 N4 CONECT H3 1 C3 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H31 1 O31 END HET 160 59 HETNAM 160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO HETNAM 2 160 ]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-P HETNAM 3 160 ENTANOIC ACID FORMUL 160 C20 H24 N2 O8 S5 RESIDUE 161 52 CONECT C1 4 C2 H11A H12 H13A CONECT C2 3 C1 O24 C3 CONECT O24 1 C2 CONECT C3 4 C2 C25 N4 H3 CONECT C25 4 C3 C26 H251 H252 CONECT C26 3 C25 O28 O27 CONECT O28 2 C26 H28 CONECT O27 1 C26 CONECT N4 3 C3 C5 H4 CONECT C5 3 N4 O29 C6 CONECT O29 1 C5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C11 3 C6 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 C12 CONECT C12 4 C9 N13 H121 H122 CONECT N13 3 C12 S14 H13 CONECT S14 4 N13 O30 O31 C15 CONECT O30 1 S14 CONECT O31 1 S14 CONECT C15 3 S14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C20 3 C15 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 O23 C17 CONECT O23 2 C18 H23 CONECT C17 3 C16 C18 C21 CONECT C21 3 C17 O32 O22 CONECT O32 2 C21 H32 CONECT O22 1 C21 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H3 1 C3 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H23 1 O23 CONECT H32 1 O32 END HET 161 52 HETNAM 161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)-BENZYLSULF HETNAM 2 161 AMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 161 C20 H20 N2 O9 S RESIDUE 162 65 CONECT C12 3 O1 C13 N4 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT O 1 C7 CONECT C7 3 O C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C12 C8 C11 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C7 C6 HN3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 END HET 162 65 HETNAM 162 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)- HETNAM 2 162 CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 162 AMINO)-ACETIC ACID FORMUL 162 C23 H32 N6 O4 RESIDUE 163 65 CONECT C12 3 O1 C13 N4 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C15 C19 H201 H202 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 H211 H212 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT O 1 C7 CONECT C7 3 O C8 N3 CONECT C8 3 C7 C9 N4 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 N4 H11 CONECT N4 3 C12 C8 C11 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C H11A H12 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 H21 H22 H23 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 H61 H62 CONECT N3 3 C7 C6 HN3 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H5 1 N5 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO2 1 O2 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H 1 N CONECT H11A 1 N1 CONECT H12 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN3 1 N3 END HET 163 65 HETNAM 163 (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)- HETNAM 2 163 CARBAMOYL]-PYRROL-1-YL}- 1-CYCLOHEXYLMETHYL-2-OXO-ETHYL HETNAM 3 163 AMINO)-ACETIC ACID FORMUL 163 C23 H32 N6 O4 RESIDUE 164 29 CONECT O1 1 C7 CONECT C7 3 O1 O2 C2 CONECT O2 2 C7 HO2 CONECT C2 4 C7 C3 C1 H2 CONECT C3 4 C2 C4 O9 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT O9 2 C3 HO9 CONECT C1 3 C2 C6 C8 CONECT C8 3 C1 O3 C9 CONECT O3 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 3 C10 O5 O4 CONECT O5 2 C11 HO5 CONECT O4 1 C11 CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO9 1 O9 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO5 1 O5 END HET 164 29 HETNAM 164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CA HETNAM 2 164 RBOXYLIC ACID FORMUL 164 C11 H12 O6 RESIDUE 165 74 CONECT C7 4 S8 C5 H71 H72 CONECT S8 4 C7 O36 O37 N9 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C5 C1 H6 CONECT O36 1 S8 CONECT O37 1 S8 CONECT N9 3 S8 C10 HN9 CONECT C10 4 N9 C18 C11 H10 CONECT C18 3 C10 O38 N19 CONECT O38 1 C18 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C17 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C17 4 C12 C16 H171 H172 CONECT C14 4 C13 C15 H141 H142 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C14 C16 H151 H152 CONECT N19 3 C18 C23 C20 CONECT C23 4 N19 C24 C22 H23 CONECT C24 3 C23 O39 N25 CONECT O39 1 C24 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 C20 H211 H212 CONECT C20 4 N19 C21 H201 H202 CONECT N25 3 C24 C26 H25 CONECT C26 3 N25 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 S34 C29 CONECT S34 2 C30 C33 CONECT C33 3 S34 N35 N32 CONECT N35 3 C33 H351 H352 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 H27 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H141 1 C14 CONECT H161 1 C16 CONECT H151 1 C15 CONECT H12 1 C12 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H172 1 C17 CONECT H23 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H25 1 N25 CONECT H31 1 C31 CONECT H351 1 N35 CONECT H352 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 END HET 165 74 HETNAM 165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BE HETNAM 2 165 NZOTHIAZOL-6-YL)PROLINAMIDE FORMUL 165 C28 H35 N5 O4 S2 RESIDUE 166 54 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8A CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 C43 CONECT C38 3 C37 C39 H38 CONECT C39 3 C11 C38 H39 CONECT C43 3 C37 C44 C8 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C6 H45 CONECT C6 3 C45 C7 O54 CONECT C7 3 C6 C8 H7 CONECT C8 3 C43 C7 H8 CONECT O54 2 C6 H54 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8A 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H54 1 O54 CONECT H16 1 C16 END HET 166 54 HETSYN 166 GR166081 HETNAM 166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN HETNAM 2 166 -1-YL]-HEXANOIC ACID FORMUL 166 C22 H26 N2 O4 RESIDUE 167 57 CONECT C1 4 C2 C16 H12 H11 CONECT C2 4 C1 C3 H22 H21 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 H42 H41 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 H62 H61 CONECT N7 2 C5 HN7 CONECT O8 1 C15 CONECT O8A 2 C15 H8 CONECT O9 2 C13 H9 CONECT C10 4 C12 C13 C16 H10 CONECT C11 3 C12 C14 C39 CONECT C12 3 C10 C11 C36 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 H142 H141 CONECT C36 3 C12 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 C43 CONECT C39 3 C11 C38 H39 CONECT C43 3 C38 C44 C6 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C24 O54 CONECT C24 3 C45 C25 H24 CONECT C25 3 C24 C6 H25 CONECT C6 3 C43 C25 H6 CONECT C53 4 O54 H533 H532 H531 CONECT O54 2 C45 C53 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT H12 1 C1 CONECT H11 1 C1 CONECT H22 1 C2 CONECT H21 1 C2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H62 1 N6 CONECT H61 1 N6 CONECT HN7 1 N7 CONECT H8 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H39 1 C39 CONECT H44 1 C44 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H6 1 C6 CONECT H533 1 C53 CONECT H532 1 C53 CONECT H531 1 C53 CONECT H16 1 C16 END HET 167 57 HETSYN 167 GR167088 HETNAM 167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN HETNAM 2 167 -1-YL]-HEXANOIC ACID FORMUL 167 C23 H28 N2 O4 RESIDUE 168 59 CONECT C2 4 C1 H21 H22 H23 CONECT C1 3 C2 O1 OP1 CONECT O1 1 C1 CONECT OP1 2 C1 CP2 CONECT CP2 4 OP1 CP3 HP21 HP22 CONECT CP3 4 CP2 NP4 HP31 HP32 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 HP61 HP62 CONECT CP7 4 CP6 NP8 HP71 HP72 CONECT NP8 3 CP7 CP9 HP8 CONECT CP9 3 NP8 OP9 CPA CONECT OP9 1 CP9 CONECT CPA 4 CP9 OPA CPB HPA CONECT OPA 2 CPA HPA0 CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB HPD1 HPD2 HPD3 CONECT CPE 4 CPB HPE1 HPE2 HPE3 CONECT CPC 4 CPB OA6 HPC1 HPC2 CONECT OA6 2 CPC CT1 CONECT CT1 3 OA6 OT1 CT2 CONECT OT1 1 CT1 CONECT CT2 4 CT1 CT3 CT4 CT5 CONECT CT3 4 CT2 HT31 HT32 HT33 CONECT CT4 4 CT2 HT41 HT42 HT43 CONECT CT5 4 CT2 HT51 HT52 HT53 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP31 1 CP3 CONECT HP32 1 CP3 CONECT HP4 1 NP4 CONECT HP61 1 CP6 CONECT HP62 1 CP6 CONECT HP71 1 CP7 CONECT HP72 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT HPA0 1 OPA CONECT HPD1 1 CPD CONECT HPD2 1 CPD CONECT HPD3 1 CPD CONECT HPE1 1 CPE CONECT HPE2 1 CPE CONECT HPE3 1 CPE CONECT HPC1 1 CPC CONECT HPC2 1 CPC CONECT HT31 1 CT3 CONECT HT32 1 CT3 CONECT HT33 1 CT3 CONECT HT41 1 CT4 CONECT HT42 1 CT4 CONECT HT43 1 CT4 CONECT HT51 1 CT5 CONECT HT52 1 CT5 CONECT HT53 1 CT5 END HET 168 59 HETNAM 168 PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID FORMUL 168 C18 H32 N2 O7 RESIDUE 169 63 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C1 C3 C4 N7 CONECT C3 4 C2 H31 H32 H33 CONECT C4 4 C2 H41 H42 H43 CONECT N1 3 C5 C7 C18 CONECT C5 4 N1 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT C7 4 N1 C8 H71 H72 CONECT C8 4 C7 N2 H81 H82 CONECT C9 3 O1 N2 N3 CONECT O1 1 C9 CONECT N2 3 C6 C8 C9 CONECT C10 4 C11 C12 C13 H10 CONECT C11 3 C10 O2 H11 CONECT N3 3 C9 C12 HN3 CONECT C12 4 C10 N3 C17 H12 CONECT O2 1 C11 CONECT C13 4 C10 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 N4 H151 H152 CONECT N4 3 C15 C16 HN4 CONECT C16 3 N4 N5 N6 CONECT N5 3 C16 HN51 HN55 CONECT N6 2 C16 HN6 CONECT C17 3 C12 O3 O4 CONECT O3 2 C17 HO3 CONECT O4 1 C17 CONECT C18 3 N1 O5 N7 CONECT O5 1 C18 CONECT N7 3 C2 C18 HN7 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN55 1 N5 CONECT HN6 1 N6 CONECT HO3 1 O3 CONECT HN7 1 N7 END HET 169 63 HETNAM 169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3-GU HETNAM 2 169 ANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID FORMUL 169 C18 H33 N7 O5 RESIDUE 16A 62 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 N1 H161 H162 CONECT N1 4 C16 C17 C18 C19 CONECT C17 4 N1 H171 H172 H173 CONECT C18 4 N1 H181 H182 H183 CONECT C19 4 N1 H191 H192 H193 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 END HET 16A 62 HETNAM 16A CETYL-TRIMETHYL-AMMONIUM FORMUL 16A C19 H42 N1 1+ RESIDUE 16B 36 CONECT OP1 1 P CONECT P 4 OP1 OP3 OP2 O5' CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 N3 C5 N4 CONECT N4 3 C4 OAC H41 CONECT OAC 2 N4 H14 CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 N4 CONECT H14 1 OAC END HET 16B 36 HETNAM 16B N-hydroxycytidine 5'-(dihydrogen phosphate) FORMUL 16B C9 H14 N3 O9 P1 RESIDUE 16C 105 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO3 1 O3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 END HET 16C 105 HETSYN 16C C16-CERAMIDE; N-PALMITOYL-D-ERYTHRO-SPHINGOSINE; (2S,3R HETSYN 2 16C ,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E) HETSYN 3 16C -2-PALMITOYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 16C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE FORMUL 16C C34 H67 N O3 RESIDUE 16D 24 CONECT N1 3 C1 HN11 HN12 CONECT C1 4 N1 C2 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C5 N2 H61 H62 CONECT N2 3 C6 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 16D 24 HETSYN 16D 1,6-DIAMINOHEXANE HETNAM 16D HEXANE-1,6-DIAMINE FORMUL 16D C6 H16 N2 RESIDUE 16E 66 CONECT O01 1 C02 CONECT C02 3 O01 N03 C12 CONECT N03 3 C02 C04 H03 CONECT C04 4 N03 C05 C09 H04 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 C07 H061 H062 CONECT C07 3 C06 O08 OXT CONECT O08 1 C07 CONECT C09 3 C04 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H11 CONECT C12 4 C02 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 3 C25 O27 O28 CONECT O27 1 C26 CONECT O28 2 C26 H28 CONECT OXT 2 C07 HXT CONECT H03 1 N03 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H04 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT HXT 1 OXT CONECT H11 1 O11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H28 1 O28 END HET 16E 66 HETNAM 16E N-(16-Carboxyhexadecanoyl)-L-glutamic acid FORMUL 16E C21 H37 N O7 RESIDUE 16F 43 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 2 C11 HO7 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 O7 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 16F 43 HETSYN 16F 3-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 16F icarbazone; N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hy HETSYN 3 16F drazino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2 HETSYN 4 16F -[(3-hydroxyphenyl)methylidene]hydrazino}carbonothioyl) HETSYN 5 16F -D-glucosylamine; N-({(2Z)-2-[(3-hydroxyphenyl)methylid HETSYN 6 16F ene]hydrazino}carbonothioyl)-glucosylamine HETNAM 16F N-({(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 16F onothioyl)-beta-D-glucopyranosylamine FORMUL 16F C14 H19 N3 O6 S1 RESIDUE 16G 35 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 P CONECT O7 1 C7 CONECT P 4 O6 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 16G 35 HETSYN 16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE; N-acetyl-6-O-phosph HETSYN 2 16G ono-alpha-D-glucosamine; 2-acetamido-2-deoxy-6-O-phosph HETSYN 3 16G ono-alpha-D-glucose; 2-acetamido-2-deoxy-6-O-phosphono- HETSYN 4 16G D-glucose; 2-acetamido-2-deoxy-6-O-phosphono-glucose HETNAM 16G 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose FORMUL 16G C8 H16 N1 O9 P1 RESIDUE 16H 75 CONECT O21 1 C21 CONECT C21 3 O21 N2 C22 CONECT N2 3 C21 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H1 H1A CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 O4 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT O4 2 C4 HO4 CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C30 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 H36 H36A H36B CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HO4 1 O4 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 16H 75 HETNAM 16H N-[(1R,3R)-3-hydroxy-1-(hydroxymethyl)-3-phenylpropyl]h HETNAM 2 16H exadecanamide FORMUL 16H C26 H45 N1 O3 RESIDUE 16I 38 CONECT O 1 C4 CONECT C4 3 O C3 N CONECT C3 3 C4 C1 S CONECT C1 3 C3 C H1 CONECT C 3 C1 C19 HA CONECT N 3 C4 C5 H CONECT C5 3 N C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C10 3 C5 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 C11 CONECT C11 3 C8 N2 N1 CONECT N2 3 C11 C18 H2 CONECT C18 3 N2 O1 C17 CONECT O1 1 C18 CONECT C19 3 C S H19 CONECT N1 2 C11 C12 CONECT C12 3 N1 C17 C13 CONECT C17 3 C18 C12 C16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C17 C15 H16 CONECT S 2 C3 C19 CONECT H 1 N CONECT H1 1 C1 CONECT HA 1 C CONECT H19 1 C19 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H15 1 C15 END HET 16I 38 HETNAM 16I N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE HETNAM 2 16I -2-CARBOXAMIDE FORMUL 16I C19 H13 N3 O2 S1 RESIDUE 16J 41 CONECT CAI 4 CAG NAS H1 H2 CONECT CAG 4 CAI OAO H3 H4 CONECT OAO 2 CAG CAH CONECT CAH 4 OAO CAJ H5 H6 CONECT CAJ 4 CAH NAS H7 H8 CONECT NAS 3 CAI CAJ CAP CONECT CAP 3 NAS OAA NAT CONECT OAA 1 CAP CONECT NAT 3 CAP CAL CAK CONECT CAL 4 NAT CAN H9 H10 CONECT CAN 4 CAL NAU H11 H12 CONECT CAK 4 NAT CAM H13 H14 CONECT CAM 4 CAK NAU H15 H16 CONECT NAU 3 CAN CAM CAR CONECT CAR 3 NAU CAE CAF CONECT CAE 3 CAR CAC H17 CONECT CAC 3 CAE CAQ H18 CONECT CAQ 3 CAC CLA CAD CONECT CLA 1 CAQ CONECT CAD 3 CAQ CAF H19 CONECT CAF 3 CAR CAD H20 CONECT H1 1 CAI CONECT H2 1 CAI CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAL CONECT H10 1 CAL CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAE CONECT H18 1 CAC CONECT H19 1 CAD CONECT H20 1 CAF END HET 16J 41 HETNAM 16J [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)metha HETNAM 2 16J none FORMUL 16J C15 H20 Cl1 N3 O2 RESIDUE 16K 36 CONECT S 2 C1 C13 CONECT C1 3 S C2 C12 CONECT N1 2 C2 C3 CONECT O1 1 N4 CONECT C2 3 C1 N1 C5 CONECT N2 2 C3 C4 CONECT O2 1 N4 CONECT C3 3 N1 N2 N3 CONECT N3 3 C3 C6 HN3 CONECT C4 3 N2 C5 H4 CONECT N4 3 O1 O2 C8 CONECT C5 3 C2 C4 H5 CONECT N5 2 C12 C13 CONECT C6 3 N3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 N4 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C1 N5 C15 CONECT C13 3 S N5 C14 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C12 H15 H15A H15B CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 16K 36 HETNAM 16K 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyri HETNAM 2 16K midin-2-amine FORMUL 16K C15 H13 N5 O2 S1 RESIDUE 16L 41 CONECT CAB 4 CAQ H1 H2 H3 CONECT CAQ 3 CAB CAL CAV CONECT CAL 3 CAQ CAT H4 CONECT CAV 3 CAQ OAE CAR CONECT OAE 2 CAV H5 CONECT CAR 3 CAV CAC CAM CONECT CAC 4 CAR H6 H7 H8 CONECT CAM 3 CAR CAT H9 CONECT CAT 3 CAL CAM CAH CONECT CAH 3 CAT CAG H10 CONECT CAG 3 CAH CAS H11 CONECT CAS 3 CAG CAN CAJ CONECT CAN 3 CAS CAU H12 CONECT CAJ 3 CAS CAI H13 CONECT CAI 3 CAJ CAK H14 CONECT CAK 3 CAI CAU H15 CONECT CAU 3 CAN CAK NAO CONECT NAO 3 CAU CAP H16 CONECT CAP 3 NAO OAD CAF CONECT OAD 1 CAP CONECT CAF 3 CAP CAA H17 CONECT CAA 3 CAF H19 H20 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAL CONECT H5 1 OAE CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAM CONECT H10 1 CAH CONECT H11 1 CAG CONECT H12 1 CAN CONECT H13 1 CAJ CONECT H14 1 CAI CONECT H15 1 CAK CONECT H16 1 NAO CONECT H17 1 CAF CONECT H19 1 CAA CONECT H20 1 CAA END HET 16L 41 HETNAM 16L N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 16L l}prop-2-enamide FORMUL 16L C19 H19 N1 O2 RESIDUE 16M 19 CONECT C9 4 C8 H1 H2 H3 CONECT C8 4 C9 S7 H4 H5 CONECT S7 2 C8 C4 CONECT C4 3 S7 C3 C5 CONECT C3 3 C4 C2 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C6 C2 H9 CONECT C2 3 C3 C1 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C1 CONECT H10 1 C2 END HET 16M 19 HETSYN 16M ethy lphenyl sulfide HETNAM 16M (ethylsulfanyl)benzene FORMUL 16M C8 H10 S1 RESIDUE 16N 19 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C7 C5 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C9 4 C8 C5 H7 H8 CONECT C5 3 C6 C9 C4 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C4 CONECT H10 1 C3 END HET 16N 19 HETSYN 16N indan HETNAM 16N 2,3-dihydro-1H-indene FORMUL 16N C9 H10 RESIDUE 16O 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT BR1 1 C12 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 BR1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 16O 42 HETSYN 16O 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 16O arbazone; N-({(2E)-2-[(4-bromophenyl)methylidene]hydraz HETSYN 3 16O ino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4 HETSYN 4 16O -bromophenyl)methylidene]hydrazino}carbonothioyl)-D-glu HETSYN 5 16O cosylamine; N-({(2E)-2-[(4-bromophenyl)methylidene]hydr HETSYN 6 16O azino}carbonothioyl)-glucosylamine HETNAM 16O N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbon HETNAM 2 16O othioyl)-beta-D-glucopyranosylamine FORMUL 16O C14 H18 Br1 N3 O5 S1 RESIDUE 16P 50 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 O1 H21 H22 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 H31 H32 CONECT C4 4 C3 O2 H41 H42 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 H51 H52 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 H71 H72 CONECT C8 4 C7 O4 H81 H82 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 H91 H92 CONECT C10 4 C9 O5 H101 H102 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 H111 H112 CONECT C12 4 C11 O6 H121 H122 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 H131 H132 CONECT C14 4 C13 H141 H142 H143 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 END HET 16P 50 HETNAM 16P 3,6,9,12,15,18-HEXAOXAICOSANE FORMUL 16P C14 H30 O6 RESIDUE 16Q 19 CONECT C9 4 C8 H1 H2 H3 CONECT C8 4 C9 O7 H4 H5 CONECT O7 2 C8 C1 CONECT C1 3 O7 C2 C6 CONECT C2 3 C1 C3 H6 CONECT C6 3 C1 C5 H7 CONECT C5 3 C6 C4 H8 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C2 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C4 CONECT H10 1 C3 END HET 16Q 19 HETNAM 16Q ethoxybenzene FORMUL 16Q C8 H10 O1 RESIDUE 16R 16 CONECT C8 4 S7 H1 H2 H3 CONECT S7 2 C8 C4 CONECT C4 3 S7 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 H7 CONECT C2 3 C3 C1 H8 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C2 END HET 16R 16 HETSYN 16R methyl phenyl sulfide HETNAM 16R (methylsulfanyl)benzene FORMUL 16R C7 H8 S1 RESIDUE 16S 29 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAR CAP CONECT OAR 2 CAL H2 CONECT CAP 3 CAL OAS CAO CONECT OAS 2 CAP H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAJ CONECT CAJ 3 CAK OAG CAI CONECT OAG 2 CAJ CAF CONECT CAF 3 OAG CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA CAC H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAH CONECT CAH 3 CAE OAQ CAI CONECT OAQ 1 CAH CONECT CAI 3 CAJ CAH H10 CONECT H1 1 CAM CONECT H2 1 OAR CONECT H3 1 OAS CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAI END HET 16S 29 HETSYN 16S 3',4'-Dihydroxyflavone HETNAM 16S 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one FORMUL 16S C15 H10 O4 RESIDUE 16T 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 N4 H4 CONECT N4 3 C3 C5 C10 CONECT C5 3 N4 O6 N7 CONECT O6 1 C5 CONECT N7 3 C5 C8 H5 CONECT C8 3 C2 N7 O9 CONECT O9 1 C8 CONECT C10 4 N4 C11 C15 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 N14 H11 H12 CONECT N14 3 C13 C15 S16 CONECT C15 4 C10 N14 H13 H14 CONECT S16 4 N14 O17 O18 C19 CONECT O17 1 S16 CONECT O18 1 S16 CONECT C19 3 S16 C20 C24 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 C23 O33 CONECT C23 3 C22 C24 O25 CONECT C24 3 C19 C23 H17 CONECT O25 2 C23 C26 CONECT C26 3 O25 C27 C31 CONECT C27 3 C26 C28 H18 CONECT C28 3 C27 C29 H19 CONECT C29 3 C28 C30 H20 CONECT C30 3 C29 C31 CL1 CONECT C31 3 C26 C30 H21 CONECT CL1 1 C30 CONECT O33 2 C22 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C24 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C31 CONECT H22 1 O33 END HET 16T 55 HETNAM 16T 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfony HETNAM 2 16T l}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione FORMUL 16T C22 H22 Cl1 N3 O6 S1 RESIDUE 16U 48 CONECT C15 4 C10 C14 H15 H15A CONECT C10 4 C15 C11 H10 H10A CONECT C11 4 C10 C12 C18 H11 CONECT C12 4 C11 H12 H12A H12B CONECT C18 4 C11 H18 H18A H18B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 16U 48 HETNAM 16U N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide FORMUL 16U C18 H25 Cl1 N2 O2 RESIDUE 16V 38 CONECT OAC 1 CAO CONECT CAO 3 OAC OAD CAS CONECT OAD 2 CAO H1 CONECT CAS 3 CAO CAH CAG CONECT CAH 3 CAS CAT H2 CONECT CAG 3 CAS CAF H3 CONECT CAF 3 CAG CAR H4 CONECT CAR 3 CAF FAE CAT CONECT FAE 1 CAR CONECT CAT 3 CAH CAR OAN CONECT OAN 2 CAT CAJ CONECT CAJ 4 OAN CAI H5 H6 CONECT CAI 4 CAJ CAK H7 H8 CONECT CAK 4 CAI CAU H9 H10 CONECT CAU 3 CAK CAP CAQ CONECT CAP 3 CAU CAA NAL CONECT CAA 4 CAP H11 H12 H13 CONECT NAL 3 CAP NAM H14 CONECT NAM 2 NAL CAQ CONECT CAQ 3 CAU NAM CAB CONECT CAB 4 CAQ H15 H16 H17 CONECT H1 1 OAD CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAK CONECT H10 1 CAK CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 NAL CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB END HET 16V 38 HETNAM 16V 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-fluoroben HETNAM 2 16V zoic acid FORMUL 16V C15 H17 F1 N2 O3 RESIDUE 16W 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H2 CONECT C7 3 N2 N4 H3 CONECT C8 3 C9 N2 N5 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 N4 N3 CONECT C11 3 C9 C12 N1 CONECT C12 4 C11 O2 H4 H5 CONECT C13 4 O1 C17 H6 H7 CONECT C14 4 C15 O1 H8 H9 CONECT C15 4 C14 C16 H10 H11 CONECT C16 4 C15 N5 C17 H12 CONECT N2 2 C7 C8 CONECT N4 2 C7 C10 CONECT N5 3 C8 C16 N1 CONECT N1 2 C11 N5 CONECT N3 3 C10 H13 H14 CONECT O2 2 C2 C12 CONECT O1 2 C13 C14 CONECT C17 4 C13 C16 H15 H16 CONECT C4 3 C3 C5 H17 CONECT C5 3 C4 C6 H18 CONECT C6 3 C1 C5 CL1 CONECT CL1 1 C6 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C7 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 N3 CONECT H14 1 N3 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C4 CONECT H18 1 C5 END HET 16W 43 HETNAM 16W 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl HETNAM 2 16W )-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 16W C17 H18 Cl1 N5 O2 RESIDUE 16X 35 CONECT N7A 3 C3A H7A1 H7A2 CONECT C3A 3 N7A N2A S4A CONECT N2A 2 C3A C1A CONECT C1A 3 N2A C6A C5A CONECT C6A 4 C1A H6A1 H6A2 H6A3 CONECT S4A 2 C3A C5A CONECT C5A 3 C1A S4A C4 CONECT C4 3 C5A N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 N7 CONECT N7 3 C2 C1B H7 CONECT C1B 3 N7 C6B C2B CONECT C6B 3 C1B C5B H6B CONECT C2B 3 C1B C3B H2B CONECT C3B 3 C2B N7B C4B CONECT N7B 3 C3B O8B O9B CONECT O8B 2 N7B O9B CONECT O9B 2 N7B O8B CONECT C4B 3 C3B C5B H4B CONECT C5B 3 C6B C4B H5B CONECT H7A1 1 N7A CONECT H7A2 1 N7A CONECT H6A1 1 C6A CONECT H6A2 1 C6A CONECT H6A3 1 C6A CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H6B 1 C6B CONECT H2B 1 C2B CONECT H5B 1 C5B CONECT H4B 1 C4B END HET 16X 35 HETNAM 16X 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-dioxaziridin HETNAM 2 16X -3-ylphenyl)pyrimidin-2-amine FORMUL 16X C14 H12 N6 O2 S1 RESIDUE 16Y 51 CONECT O19 1 C17 CONECT C17 3 O19 O18 C16 CONECT O18 2 C17 H1 CONECT C16 4 C17 C15 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H31 CONECT C13 4 C14 C12 H7 H32 CONECT C12 4 C13 C11 H8 H9 CONECT C11 4 C12 C10 H10 H11 CONECT C10 4 C11 C1 H12 H13 CONECT C1 4 C10 C2 H14 H15 CONECT C2 4 C1 C3 H16 H17 CONECT C3 4 C2 C4 H18 H19 CONECT C4 4 C3 C5 H20 H21 CONECT C5 4 C4 C6 H22 H23 CONECT C6 4 C5 C7 H24 H25 CONECT C7 4 C6 C8 H26 H27 CONECT C8 4 C7 O9 H28 H29 CONECT O9 2 C8 H30 CONECT H1 1 O18 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C3 CONECT H19 1 C3 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C7 CONECT H27 1 C7 CONECT H28 1 C8 CONECT H29 1 C8 CONECT H30 1 O9 CONECT H31 1 C14 CONECT H32 1 C13 END HET 16Y 51 HETNAM 16Y 16-hydroxyhexadecanoic acid FORMUL 16Y C16 H32 O3 RESIDUE 16Z 36 CONECT CAQ 4 OAP H1 H2 H3 CONECT OAP 2 CAQ CAM CONECT CAM 3 OAP CAN CAL CONECT CAN 3 CAM CAO H4 CONECT CAO 3 CAN CAJ H5 CONECT CAL 3 CAM CAK H6 CONECT CAK 3 CAL CAJ H7 CONECT CAJ 3 CAO CAK CAE CONECT CAE 4 CAJ CAG NAH H8 CONECT CAG 4 CAE OAD CAA H9 CONECT OAD 2 CAG H10 CONECT CAA 4 CAG OAC CAF H11 CONECT OAC 2 CAA H12 CONECT CAF 4 CAA CAB NAH H13 CONECT CAB 4 CAF H14 H15 H16 CONECT NAH 3 CAE CAF CAI CONECT CAI 4 NAH H18 H19 H20 CONECT H1 1 CAQ CONECT H2 1 CAQ CONECT H3 1 CAQ CONECT H4 1 CAN CONECT H5 1 CAO CONECT H6 1 CAL CONECT H7 1 CAK CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 OAD CONECT H11 1 CAA CONECT H12 1 OAC CONECT H13 1 CAF CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H18 1 CAI CONECT H19 1 CAI CONECT H20 1 CAI END HET 16Z 36 HETSYN 16Z 4-epi-(+)-Codonopsinine HETNAM 16Z (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidi HETNAM 2 16Z ne-3,4-diol FORMUL 16Z C13 H19 N1 O3 RESIDUE 170 54 CONECT C8 3 C2 C6 H8 CONECT C2 3 C8 N1 C11 CONECT N1 3 C2 C4 O1 CONECT C4 3 N1 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C8 C5 H6 CONECT C11 4 C2 C1 F1 F2 CONECT C1 4 C11 N18 H11 H12 CONECT N18 3 C1 C21 HN1 CONECT C21 3 N18 C22 N3 CONECT C22 3 C21 N23 O28 CONECT N23 3 C22 C24 C33 CONECT C24 3 N23 C25 CL2 CONECT C25 3 C24 N3 H25 CONECT N3 2 C21 C25 CONECT O28 1 C22 CONECT CL2 1 C24 CONECT C33 4 N23 C34 H331 H332 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 H391 H392 CONECT C40 3 C39 C43 C50 CONECT C43 3 C40 C44 H43 CONECT C44 3 C43 C45 CL1 CONECT C45 3 C44 C47 H45 CONECT C50 3 C40 C47 N11 CONECT C47 3 C45 C50 H47 CONECT F1 1 C11 CONECT F2 1 C11 CONECT CL1 1 C44 CONECT O1 1 N1 CONECT N14 2 N13 C46 CONECT N13 2 N14 N12 CONECT N12 2 N13 N11 CONECT N11 3 C50 N12 C46 CONECT C46 3 N14 N11 H46 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HN1 1 N18 CONECT H25 1 C25 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H37 1 N37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H43 1 C43 CONECT H45 1 C45 CONECT H47 1 C47 CONECT H46 1 C46 END HET 170 54 HETNAM 170 (2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ET HETNAM 2 170 HYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H-TET HETNAM 3 170 RAZOL-1-YL)BENZYL]ACETAMIDE FORMUL 170 C21 H17 Cl2 F2 N9 O3 RESIDUE 171 24 CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' N CONECT C6' 3 C1' C5' H6' CONECT N 3 C1' C1 HN CONECT C1 4 N C2 H11 H12 CONECT C2 4 C1 S H21 H22 CONECT S 4 C2 O1 O2 O3 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT HN 1 N CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO 1 O3 CONECT H5' 1 C5' CONECT H4' 1 C4' END HET 171 24 HETNAM 171 2-PHENYLAMINO-ETHANESULFONIC ACID FORMUL 171 C8 H11 N1 O3 S1 RESIDUE 172 18 CONECT C1 3 C2 C6 O17 CONECT C2 3 C1 C3 HC2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 N12 CONECT C5 3 C4 C6 HC5 CONECT C6 3 C1 C5 HC6 CONECT N10 2 C3 C11 CONECT C11 3 N10 N12 N14 CONECT N12 3 C4 C11 H12 CONECT N14 3 C11 H141 H142 CONECT O17 2 C1 H17 CONECT HC2 1 C2 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT H12 1 N12 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H17 1 O17 END HET 172 18 HETNAM 172 2-AMINO-5-HYDROXY-BENZIMIDAZOLE FORMUL 172 C7 H7 N3 O1 RESIDUE 173 17 CONECT O1B 2 C1 HOX CONECT C1 3 O1B O1A C2 CONECT O1A 1 C1 CONECT C2 3 C1 O2 C1G CONECT O2 1 C2 CONECT C1G 3 C2 C2D C1D CONECT C2D 3 C1G C2E H2D CONECT C2E 3 C2D C3 H2E CONECT C3 3 C2E C1E H3 CONECT C1E 3 C3 C1D H1E CONECT C1D 3 C1G C1E H1D CONECT HOX 1 O1B CONECT H2D 1 C2D CONECT H2E 1 C2E CONECT H3 1 C3 CONECT H1E 1 C1E CONECT H1D 1 C1D END HET 173 17 HETSYN 173 OXO(PHENYL)ACETIC ACID HETNAM 173 BENZOYL-FORMIC ACID FORMUL 173 C8 H6 O3 RESIDUE 174 15 CONECT CL4 1 C4 CONECT C4 3 CL4 C5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 C CONECT C 3 C1 O1 O2 CONECT O1 2 C HO1 CONECT O2 1 C CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HO1 1 O1 END HET 174 15 HETNAM 174 4-CHLORO-BENZOIC ACID FORMUL 174 C7 H5 Cl1 O2 RESIDUE 175 31 CONECT N 3 CA H H2 CONECT CA 4 N C2 CB HA CONECT C2 4 CA N2 N0 HC2 CONECT CB 4 CA HB1 HB2 HB3 CONECT N2 3 C2 C3 HN2A CONECT C3 4 N2 C5 C4 H3 CONECT C5 3 C3 O6 N0 CONECT O6 1 C5 CONECT C4 4 C3 N5 H41 H42 CONECT N0 3 C2 C5 C0 CONECT C0 4 N0 C HA1 HA2 CONECT N5 3 C4 HN51 HN52 CONECT C 3 C0 O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC2 1 C2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HN2A 1 N2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HA1 1 C0 CONECT HA2 1 C0 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT HXT 1 OXT END HET 175 31 HETNAM 175 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON FORMUL 175 C8 H16 N4 O3 RESIDUE 176 61 CONECT CD1 3 CE1 CG1 HD1 CONECT CE1 3 CD1 CZ1 HE1 CONECT CZ1 3 CE1 CE2 HZ1 CONECT CE2 3 CZ1 CD2 HE2 CONECT CD2 3 CE2 CG1 HD2 CONECT CG1 3 CD1 CD2 CB0 CONECT CB0 4 CG1 CA0 CG2 HB0 CONECT CA0 4 CB0 C0 N0 HA0 CONECT C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N0 3 CA0 HN01 HN02 CONECT CG2 3 CB0 CD3 CD4 CONECT CD3 3 CG2 CE3 HD3 CONECT CE3 3 CD3 CZ2 HE3 CONECT CZ2 3 CE3 CE4 HZ2 CONECT CE4 3 CZ2 CD4 HE4 CONECT CD4 3 CG2 CE4 HD4 CONECT N 3 C0 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O N' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1A HD2A CONECT N' 3 C CA' HN' CONECT CA' 4 N' CB' HA11 HA12 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL2 CONECT CGB 3 CB' CDB HG' CONECT CL1 1 CG' CONECT CL2 1 CDB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HB0 1 CB0 CONECT HA0 1 CA0 CONECT HN01 1 N0 CONECT HN02 1 N0 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1A 1 CD CONECT HD2A 1 CD CONECT HN' 1 N' CONECT HA11 1 CA' CONECT HA12 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB END HET 176 61 HETNAM 176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOX HETNAM 2 176 YLIC ACID 2,5-DICHLORO-BENZYLAMIDE FORMUL 176 C27 H27 Cl2 N3 O2 RESIDUE 177 68 CONECT N0 3 CA0 H01 H02 CONECT CA0 4 N0 CB0 C0 HA0 CONECT CB0 4 CA0 CG1 CG2 HB0 CONECT CG1 4 CB0 CD1 HG11 HG12 CONECT CD1 4 CG1 CE0 HD11 HD12 CONECT CE0 4 CD1 CD2 HE01 HE02 CONECT CD2 4 CE0 CG2 HD21 HD22 CONECT CG2 4 CB0 CD2 HG21 HG22 CONECT C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N 3 C0 CA CD CONECT CA 4 N C CB HA CONECT C 3 CA O N' CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD HG1 HG2 CONECT CD 4 N CG HD1 HD2 CONECT N' 3 C CA' H' CONECT CA' 4 N' CB' HA'1 HA'2 CONECT CB' 3 CA' CG' CGB CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CDB HE' CONECT CDB 3 CE' CGB CL CONECT CGB 3 CB' CDB HG' CONECT CL 1 CDB CONECT OL 2 CG' CF CONECT CF 4 OL CH HF1 HF2 CONECT CH 3 CF OH N2 CONECT OH 1 CH CONECT N2 3 CH CM HN2 CONECT CM 4 N2 CN HM1 HM2 CONECT CN 4 CM HN1 HN2A HN3 CONECT H01 1 N0 CONECT H02 1 N0 CONECT HA0 1 CA0 CONECT HG11 1 CG1 CONECT HD11 1 CD1 CONECT HE01 1 CE0 CONECT HD21 1 CD2 CONECT HG21 1 CG2 CONECT HB0 1 CB0 CONECT HG12 1 CG1 CONECT HG22 1 CG2 CONECT HD12 1 CD1 CONECT HD22 1 CD2 CONECT HE02 1 CE0 CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HD1 1 CD CONECT HD2 1 CD CONECT H' 1 N' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG' 1 CGB CONECT HF1 1 CF CONECT HF2 1 CF CONECT HN2 1 N2 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HN1 1 CN CONECT HN2A 1 CN CONECT HN3 1 CN END HET 177 68 HETNAM 177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLI HETNAM 2 177 C ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE FORMUL 177 C24 H35 Cl1 N4 O4 RESIDUE 178 43 CONECT O 2 C1 HO CONECT C1 3 O C2 C6 CONECT C2 3 C1 C2A C3 CONECT C2A 4 C2 C2B C2G H2A CONECT C2B 4 C2A H2B1 H2B2 H2B3 CONECT C2G 4 C2A H2G1 H2G2 H2G3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT S 2 C4 C4' CONECT O' 2 C1' HO' CONECT C1' 3 O' C2' C6' CONECT C2' 3 C1' C2X C3' CONECT C2X 4 C2' C2Y C2Z H2X CONECT C2Y 4 C2X H2Y1 H2Y2 H2Y3 CONECT C2Z 4 C2X H2Z1 H2Z2 H2Z3 CONECT C3' 3 C2' C4' H3' CONECT C4' 3 S C3' C5' CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' H6' CONECT HO 1 O CONECT H2A 1 C2A CONECT H2B1 1 C2B CONECT H2B2 1 C2B CONECT H2B3 1 C2B CONECT H2G1 1 C2G CONECT H2G2 1 C2G CONECT H2G3 1 C2G CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO' 1 O' CONECT H2X 1 C2X CONECT H2Y1 1 C2Y CONECT H2Y2 1 C2Y CONECT H2Y3 1 C2Y CONECT H2Z1 1 C2Z CONECT H2Z2 1 C2Z CONECT H2Z3 1 C2Z CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' END HET 178 43 HETNAM 178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL FORMUL 178 C18 H22 O2 S1 RESIDUE 179 47 CONECT C18 3 C17 C9 H18 CONECT C17 3 C18 C16 C12 CONECT C16 3 C17 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C17 C13 C11 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C18 C10 N2 CONECT N2 3 C9 C8 HN2 CONECT C8 3 N2 O8 C7 CONECT O8 1 C8 CONECT C7 3 C8 O7 N1 CONECT O7 1 C7 CONECT N1 3 C7 C1 HN1 CONECT C1 4 N1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 179 47 HETNAM 179 N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyran HETNAM 2 179 osylamine FORMUL 179 C18 H20 N2 O7 RESIDUE 17A 67 CONECT C41 3 C42 C40 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT C45 3 C44 C40 H45 CONECT C40 3 C41 C45 C37 CONECT C37 3 C40 C38 C36 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C36 3 C37 C35 H36 CONECT C35 3 C36 C34 H35 CONECT C34 3 C39 C35 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H36 1 C36 CONECT H35 1 C35 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 17A 67 HETNAM 17A (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENY HETNAM 2 17A L-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORY HETNAM 3 17A L]PROPANOIC ACID FORMUL 17A C26 H31 N2 O6 P1 S1 RESIDUE 17B 38 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C2 4 C3 O2 C1 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 O6 H6C1 H6C2 CONECT O2 2 C2 HA CONECT O3 2 C3 HB CONECT O4 2 C4 HC CONECT N5 3 C5 C1 H1N3 CONECT O6 2 C6 H6 CONECT N1 3 C7 H1N1 H1N2 CONECT C7 4 C8 N1 H7C1 H7C2 CONECT C10 4 C9 N2 H101 H102 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT N2 2 C10 C1 CONECT C1 3 C2 N5 N2 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HA 1 O2 CONECT H4 1 C4 CONECT HB 1 O3 CONECT H5 1 C5 CONECT HC 1 O4 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H6 1 O6 CONECT H1N1 1 N1 CONECT H1N2 1 N1 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H1N3 1 N5 END HET 17B 38 HETNAM 17B (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymeth HETNAM 2 17B yl)piperidine-3,4,5-triol FORMUL 17B C10 H21 N3 O4 RESIDUE 17C 30 CONECT OAA 2 CAN HOAA CONECT OAB 2 CAO HOAB CONECT OAC 1 CAN CONECT OAD 1 CAO CONECT CAE 3 CAG CAI HAE CONECT CAF 3 CAH CAJ HAF CONECT CAG 3 CAE CAK HAG CONECT CAH 3 CAF CAL HAH CONECT CAI 3 CAE CAP HAI CONECT CAJ 3 CAF CAQ HAJ CONECT CAK 3 CAG CAR HAK CONECT CAL 3 CAH CAS HAL CONECT NAM 3 CAP CAQ HNAM CONECT CAN 3 OAA OAC CAR CONECT CAO 3 OAB OAD CAS CONECT CAP 3 CAI NAM CAR CONECT CAQ 3 CAJ NAM CAS CONECT CAR 3 CAK CAN CAP CONECT CAS 3 CAL CAO CAQ CONECT HOAA 1 OAA CONECT HOAB 1 OAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HNAM 1 NAM END HET 17C 30 HETNAM 17C 2,2'-iminodibenzoic acid FORMUL 17C C14 H11 N1 O4 RESIDUE 17D 28 CONECT OAA 1 CAM CONECT OAB 2 CAM HOAB CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAH HAD CONECT CAE 3 CAC CAI HAE CONECT CAF 3 CAG CAJ HAF CONECT CAG 3 CAF CAK HAG CONECT CAH 3 CAD CAN HAH CONECT CAI 3 CAE CAN HAI CONECT CAJ 3 CAF CAO HAJ CONECT CAK 3 CAG CAP HAK CONECT CAL 4 CAN CAO HAL HALA CONECT CAM 3 OAA OAB CAP CONECT CAN 3 CAH CAI CAL CONECT CAO 3 CAJ CAL CAP CONECT CAP 3 CAK CAM CAO CONECT HOAB 1 OAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL END HET 17D 28 HETNAM 17D 2-benzylbenzoic acid FORMUL 17D C14 H12 O2 RESIDUE 17E 16 CONECT N1 3 C2 C6 H8 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 CM5 CONECT C6 3 N1 C5 H4 CONECT CM5 4 C5 H5 H6 H7 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H4 1 C6 CONECT H5 1 CM5 CONECT H6 1 CM5 CONECT H7 1 CM5 CONECT H8 1 N1 END HET 17E 16 HETSYN 17E 4-amino-5-methylpyrimidin-2(1H)-one HETNAM 17E 5-methylcytosine FORMUL 17E C5 H7 N3 O1 RESIDUE 17F 132 CONECT C1 4 C2 O3 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 1 P1 CONECT P1 4 O1 O2 O3 O6 CONECT C2 4 C1 N1 C3 H2 CONECT O2 2 P1 HO2 CONECT C3 3 C2 O4 O5 CONECT O3 2 C1 P1 CONECT C4 4 C5 O6 H4 H4A CONECT O4 1 C3 CONECT C5 4 C4 C6 O9 H5 CONECT O5 2 C3 HO5 CONECT C6 4 C5 O7 H6 H6A CONECT O6 2 P1 C4 CONECT C7 3 O7 C8 O8 CONECT O7 2 C6 C7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 1 C7 CONECT C9 4 C8 C10 H9 H9A CONECT O9 2 C5 C17 CONECT C10 4 C9 C11 H10 H10A CONECT O10 1 C17 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C1X H12 H12A CONECT C17 3 O9 O10 C18 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C1Y H20 H20A CONECT C1X 4 C12 C2X H29 H30 CONECT C1Y 4 C20 C1Z H31 H32 CONECT C1Z 4 C1Y C31 H33 H34 CONECT C2X 4 C1X C21 H35 H36 CONECT C21 3 C2X C22 H37 CONECT C22 3 C21 C23 H38 CONECT C23 4 C22 C24 H39 H40 CONECT C24 4 C23 C25 H41 H42 CONECT C25 4 C24 C26 H43 H44 CONECT C26 4 C25 C27 H45 H46 CONECT C27 4 C26 C28 H47 H48 CONECT C28 4 C27 C29 H49 H50 CONECT C29 4 C28 C30 H51 H52 CONECT C30 4 C29 H53 H54 H55 CONECT C31 4 C1Z C32 H56 H57 CONECT C32 4 C31 C33 H58 H59 CONECT C33 3 C32 C34 H60 CONECT C34 3 C33 C35 H61 CONECT C35 4 C34 C36 H62 H63 CONECT C36 4 C35 C37 H64 H65 CONECT C37 4 C36 C38 H66 H67 CONECT C38 4 C37 C39 H68 H69 CONECT C39 4 C38 C40 H70 H71 CONECT C40 4 C39 C41 H72 H73 CONECT C41 4 C40 C42 H74 H75 CONECT C42 4 C41 H76 H77 H78 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H29 1 C1X CONECT H30 1 C1X CONECT H31 1 C1Y CONECT H32 1 C1Y CONECT H33 1 C1Z CONECT H34 1 C1Z CONECT H35 1 C2X CONECT H36 1 C2X CONECT H37 1 C21 CONECT H38 1 C22 CONECT H39 1 C23 CONECT H40 1 C23 CONECT H41 1 C24 CONECT H42 1 C24 CONECT H43 1 C25 CONECT H44 1 C25 CONECT H45 1 C26 CONECT H46 1 C26 CONECT H47 1 C27 CONECT H48 1 C27 CONECT H49 1 C28 CONECT H50 1 C28 CONECT H51 1 C29 CONECT H52 1 C29 CONECT H53 1 C30 CONECT H54 1 C30 CONECT H55 1 C30 CONECT H56 1 C31 CONECT H57 1 C31 CONECT H58 1 C32 CONECT H59 1 C32 CONECT H60 1 C33 CONECT H61 1 C34 CONECT H62 1 C35 CONECT H63 1 C35 CONECT H64 1 C36 CONECT H65 1 C36 CONECT H66 1 C37 CONECT H67 1 C37 CONECT H68 1 C38 CONECT H69 1 C38 CONECT H70 1 C39 CONECT H71 1 C39 CONECT H72 1 C40 CONECT H73 1 C40 CONECT H74 1 C41 CONECT H75 1 C41 CONECT H76 1 C42 CONECT H77 1 C42 CONECT H78 1 C42 END HET 17F 132 HETSYN 17F 1,2-Dioleoyl-sn-glycero-3-phospho-L-serine HETNAM 17F O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}ox HETNAM 2 17F y)(hydroxy)phosphoryl]-L-serine FORMUL 17F C42 H78 N1 O10 P1 RESIDUE 17G 47 CONECT O5 1 C27 CONECT C27 3 O5 N8 C32 CONECT N8 3 C27 C19 C23 CONECT C19 3 N8 C21 C20 CONECT C21 3 C19 C18 H1 CONECT C18 3 C21 C15 H2 CONECT C15 3 C18 C16 H3 CONECT C20 3 C19 C16 H4 CONECT C16 3 C15 C20 C24 CONECT C24 4 C16 F3 F2 F1 CONECT F3 1 C24 CONECT F2 1 C24 CONECT F1 1 C24 CONECT C32 3 C27 C31 H5 CONECT C31 3 C32 C26 H6 CONECT C26 3 C31 C34 C23 CONECT C34 3 C26 N9 H7 CONECT N9 2 C34 C29 CONECT C23 3 N8 C26 C25 CONECT C25 3 C23 C30 C29 CONECT C30 3 C25 C33 H8 CONECT C33 3 C30 C36 C37 CONECT C36 3 C33 C35 H9 CONECT C35 3 C36 C29 H10 CONECT C29 3 N9 C25 C35 CONECT C37 3 C33 C39 C38 CONECT C39 3 C37 N10 H11 CONECT C38 3 C37 C40 H12 CONECT C40 3 C38 C41 H13 CONECT C41 3 C40 N10 N43 CONECT N10 2 C39 C41 CONECT N43 3 C41 H14 H15 CONECT H1 1 C21 CONECT H2 1 C18 CONECT H3 1 C15 CONECT H4 1 C20 CONECT H5 1 C32 CONECT H6 1 C31 CONECT H7 1 C34 CONECT H8 1 C30 CONECT H9 1 C36 CONECT H10 1 C35 CONECT H11 1 C39 CONECT H12 1 C38 CONECT H13 1 C40 CONECT H14 1 N43 CONECT H15 1 N43 END HET 17G 47 HETNAM 17G 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]be HETNAM 2 17G nzo[h][1,6]naphthyridin-2(1H)-one FORMUL 17G C24 H15 F3 N4 O1 RESIDUE 17H 51 CONECT C2 4 C1 C3 H21 H22 CONECT C4 3 C3 C5 H4 CONECT C7 4 C6 C8 H71 H72 CONECT C6 4 C7 C5 H61 H62 CONECT C9 3 C11 C8 C10 CONECT C11 3 C9 C12 H11 CONECT C1 4 C2 C10 H11A H12A CONECT C3 3 C2 C4 O3 CONECT C5 3 C4 C6 C10 CONECT C8 4 C7 C9 C14 H8 CONECT C10 3 C9 C1 C5 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 O17 CONECT C18 4 C13 C22 H181 H182 CONECT C22 4 C18 H221 H222 H223 CONECT C21 4 C20 H211 H212 H213 CONECT C20 4 C17 C21 H201 H202 CONECT O3 1 C3 CONECT O17 2 C17 H17 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H11 1 C11 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H17 1 O17 END HET 17H 51 HETNAM 17H 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN- HETNAM 2 17H 3-ONE FORMUL 17H C21 H28 O2 RESIDUE 17I 38 CONECT C10 3 C03 C07 N11 CONECT C12 3 N11 N13 O19 CONECT C14 3 N13 N15 N18 CONECT C16 4 N15 H1 H2 H3 CONECT C01 4 C02 H4 H5 H6 CONECT C02 4 C01 C03 H7 H8 CONECT C03 3 C10 C02 C04 CONECT C04 3 C03 C05 H9 CONECT C05 3 C04 C06 H10 CONECT C06 3 C05 C07 H11 CONECT C07 3 C10 C06 C08 CONECT C08 4 C07 C09 H12 H13 CONECT C09 4 C08 H14 H15 H16 CONECT N11 3 C10 C12 H17 CONECT N13 3 C12 C14 H18 CONECT N15 3 C14 C16 H19 CONECT N18 2 C14 H20 CONECT O19 1 C12 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 C06 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C09 CONECT H15 1 C09 CONECT H16 1 C09 CONECT H17 1 N11 CONECT H18 1 N13 CONECT H19 1 N15 CONECT H20 1 N18 END HET 17I 38 HETNAM 17I N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea FORMUL 17I C13 H20 N4 O1 RESIDUE 17J 44 CONECT C2 3 O1 N10 N1 CONECT O1 1 C2 CONECT N10 3 C2 C15 C11 CONECT C15 4 N10 C14 H2 H3 CONECT C14 4 C15 N13 H4 H5 CONECT N13 3 C14 C12 C16 CONECT C12 4 N13 C11 H6 H7 CONECT C11 4 N10 C12 H8 H9 CONECT C16 3 N13 S20 N17 CONECT S20 2 C16 N19 CONECT N19 2 S20 C18 CONECT C18 3 N19 N17 C21 CONECT N17 2 C16 C18 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H10 CONECT C25 3 C26 C24 H11 CONECT C24 3 C25 C23 H12 CONECT C23 3 C24 C22 H13 CONECT C22 3 C21 C23 H14 CONECT H2 1 C15 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C26 CONECT H11 1 C25 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C22 CONECT C3 3 N1 C4 C7 CONECT N1 3 C2 C3 H1 CONECT C4 3 C3 C1 H15 CONECT C1 3 C4 C5 H16 CONECT C5 3 C1 N2 H17 CONECT N2 2 C5 C7 CONECT C7 3 C3 N2 H18 CONECT H1 1 N1 CONECT H15 1 C4 CONECT H16 1 C1 CONECT H17 1 C5 CONECT H18 1 C7 END HET 17J 44 HETNAM 17J 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)pipe HETNAM 2 17J razine-1-carboxamide FORMUL 17J C18 H18 N6 O S RESIDUE 17K 54 CONECT CAN 3 CAJ CAY H1 CONECT CAJ 3 CAN CAI H2 CONECT CAI 3 CAJ CAK H3 CONECT CAK 3 CAI CAO H4 CONECT CAO 3 CAK CAY H5 CONECT CAY 3 CAN CAO CAS CONECT CAS 4 CAY CAX H6 H7 CONECT CAX 3 CAS OAD OAV CONECT OAD 1 CAX CONECT OAV 2 CAX CG1 CONECT CG1 4 OAV CB H8 H9 CONECT CB 4 CG1 SBE CG2 CA CONECT SBE 3 CB OAE OAF CONECT OAE 1 SBE CONECT OAF 2 SBE H11 CONECT CG2 4 CB H12 H13 H14 CONECT CA 4 CB C N H15 CONECT C 3 CA OXT O CONECT OXT 2 C H16 CONECT O 1 C CONECT N 3 CA CBA H17 CONECT CBA 3 N NBD CAZ CONECT NBD 3 CBA CAQ CBB CONECT CAQ 3 NBD CAM H18 CONECT CAM 3 CAQ CAL H19 CONECT CAL 3 CAM CAP H20 CONECT CAP 3 CAL CBB H21 CONECT CBB 3 NBD CAP CAR CONECT CAR 3 CBB CAZ H22 CONECT CAZ 3 CBA CAR CAH CONECT CAH 3 CAZ OAB H23 CONECT OAB 1 CAH CONECT H1 1 CAN CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAO CONECT H6 1 CAS CONECT H7 1 CAS CONECT H8 1 CG1 CONECT H9 1 CG1 CONECT H11 1 OAF CONECT H12 1 CG2 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H15 1 CA CONECT H16 1 OXT CONECT H17 1 N CONECT H18 1 CAQ CONECT H19 1 CAM CONECT H20 1 CAL CONECT H21 1 CAP CONECT H22 1 CAR CONECT H23 1 CAH END HET 17K 54 HETSYN 17K penam sulfone SA1-204, open form HETNAM 17K (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3 HETNAM 2 17K -sulfino-D-valine FORMUL 17K C22 H22 N2 O7 S RESIDUE 17L 66 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 O18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 O7 CONECT C5 4 C4 C6 C9 C19 CONECT C6 3 C1 C5 O14 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C10 CONECT C9 3 C5 C8 C13 CONECT C10 3 C8 C11 C21 CONECT C11 3 C10 C12 O35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C9 C12 O20 CONECT O14 1 C6 CONECT C15 3 C1 C16 O17 CONECT C16 4 C15 H16 H16A H16B CONECT O17 1 C15 CONECT O18 2 C2 HO18 CONECT C19 4 C5 H19 H19A H19B CONECT O20 2 C13 HO20 CONECT C21 3 C10 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 O37 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 3 C25 C29 C34 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C30 C33 H34 CONECT O35 2 C11 C36 CONECT C36 4 O35 H36 H36A H36B CONECT O37 2 C27 C38 CONECT C38 4 O37 C39 H38 H38A CONECT C39 4 C38 H39 H39A H39B CONECT H3 1 C3 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HO20 1 O20 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H39B 1 C39 END HET 17L 66 HETNAM 17L (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7- HETNAM 2 17L dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo HETNAM 3 17L [b,d]furan-4-carboxamide FORMUL 17L C30 H27 N1 O8 RESIDUE 17M 43 CONECT CAR 4 CAB HAR1 HAR2 HAR3 CONECT CAB 4 CAR CAP CAD CAA CONECT CAP 4 CAB CAJ HAP1 HAP2 CONECT CAJ 4 CAP CAF HAJ1 HAJ2 CONECT CAF 3 CAJ CAG CAE CONECT CAG 3 CAF CAK CAH CONECT CAK 3 CAG CAN HAK CONECT CAN 3 CAK CAO HAN CONECT CAO 3 CAN OAT CAL CONECT OAT 2 CAO HAT CONECT CAL 3 CAO CAH HAL CONECT CAH 3 CAG CAL CAM CONECT CAM 3 CAH CAI HAM CONECT CAI 3 CAM CAE HAI CONECT CAE 3 CAF CAI CAD CONECT CAD 4 CAB CAE CAQ HAD CONECT CAQ 4 CAD CAC HAQ1 HAQ2 CONECT CAC 4 CAQ CAA HAC1 HAC2 CONECT CAA 4 CAB CAC CAS OAU CONECT CAS 4 CAA HAS1 HAS2 HAS3 CONECT OAU 2 CAA HAU CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAR3 1 CAR CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAT 1 OAT CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HAD 1 CAD CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAS1 1 CAS CONECT HAS2 1 CAS CONECT HAS3 1 CAS CONECT HAU 1 OAU END HET 17M 43 HETNAM 17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN FORMUL 17M C19 H22 O2 RESIDUE 17N 37 CONECT CAA 4 OAL HAA HAAA HAAB CONECT OAB 1 CAO CONECT OAC 1 CAY CONECT OAD 2 CAO HOAD CONECT OAE 2 CAY HOAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAQ HAG CONECT CAH 3 CAF CAV HAH CONECT CAI 3 CAP CAR HAI CONECT CAJ 3 CAS CAU HAJ CONECT CAK 4 OAM OAN HAK HAKA CONECT OAL 2 CAA CAQ CONECT OAM 2 CAK CAP CONECT OAN 2 CAK CAT CONECT CAO 3 OAB OAD CAR CONECT CAP 3 CAI OAM CAT CONECT CAQ 3 CAG OAL CAU CONECT CAR 3 CAI CAO CAW CONECT CAS 3 CAJ CAW CAY CONECT CAT 3 OAN CAP CAX CONECT CAU 3 CAJ CAQ CAV CONECT CAV 3 CAH CAU CAX CONECT CAW 3 CAR CAS CAX CONECT CAX 3 CAT CAV CAW CONECT CAY 3 OAC OAE CAS CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK END HET 17N 37 HETNAM 17N 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic HETNAM 2 17N acid FORMUL 17N C18 H12 O7 RESIDUE 17O 31 CONECT OAC 1 CAN CONECT CAN 3 OAC OAB CAP CONECT OAB 2 CAN H1 CONECT CAP 3 CAN NAK CAF CONECT NAK 3 CAP CAE H2 CONECT CAE 3 NAK CAO H3 CONECT CAF 3 CAP SAM H5 CONECT SAM 2 CAF CAS CONECT CAS 4 SAM CAO CAQ H6 CONECT CAO 3 CAE CAS CAD CONECT CAD 3 CAO OAA H8 CONECT OAA 1 CAD CONECT CAQ 3 CAS NAJ CAG CONECT NAJ 2 CAQ NAT CONECT NAT 3 NAJ CAI CAR CONECT CAI 4 NAT SAL H9 H13 CONECT SAL 2 CAI CAH CONECT CAH 4 SAL CAR H10 H11 CONECT CAR 3 NAT CAH CAG CONECT CAG 3 CAQ CAR H12 CONECT H1 1 OAB CONECT H2 1 NAK CONECT H5 1 CAF CONECT H6 1 CAS CONECT H8 1 CAD CONECT H9 1 CAI CONECT H10 1 CAH CONECT H11 1 CAH CONECT H12 1 CAG CONECT H13 1 CAI CONECT H3 1 CAE END HET 17O 31 HETNAM 17O (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4 HETNAM 2 17O ,7-dihydro-1,4-thiazepine-3-carboxylic acid FORMUL 17O C12 H11 N3 O3 S2 RESIDUE 17P 53 CONECT C 3 C1 C3 C8 CONECT C1 3 C N C11 CONECT N 3 C1 C2 HN CONECT C2 3 N C3 C4 CONECT C3 3 C C2 C7 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 C3 N6 N13 CONECT C8 3 C C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C21 CONECT C11 3 C1 C10 H11 CONECT C12 3 C4 N20 O CONECT N13 3 C7 C14 HN13 CONECT C14 4 N13 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 H19 H19A CONECT N20 3 C12 HN20 HN2A CONECT O 1 C12 CONECT C21 3 C10 C22 C25 CONECT C22 3 C21 N23 H22 CONECT N23 3 C22 N24 C26 CONECT N24 2 N23 C25 CONECT C25 3 C21 N24 H25 CONECT C26 4 N23 H26 H26A H26B CONECT HN 1 N CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 17P 53 HETNAM 17P 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyr HETNAM 2 17P ido[4,3-b]indole-4-carboxamide FORMUL 17P C22 H24 N6 O1 RESIDUE 17Q 60 CONECT C15 4 N H151 H152 H153 CONECT N 3 C15 C14 C13 CONECT C14 4 N H141 H142 H143 CONECT C13 4 N C12 H131 H132 CONECT C12 4 C13 C11 H121 H122 CONECT C11 4 C12 C10 H111 H112 CONECT C10 4 C11 C9 H101 H102 CONECT C9 4 C10 O H91C H92C CONECT O 2 C9 C8 CONECT C8 4 O C16 C7 H8 CONECT C16 4 C8 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C1 H191 H192 CONECT C1 4 C19 C2 H11C H12C CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C1 C3 H21C H22C CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H8 1 C8 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 END HET 17Q 60 HETNAM 17Q 1.7.6 5-cyclododecyloxy-N,N-dimethyl-pentan-1-amine FORMUL 17Q C19 H39 N1 O1 RESIDUE 17R 51 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 N1 H3 H3A CONECT N1 3 C3 C4 C14 CONECT C4 4 N1 C5 H4 H4A CONECT C5 4 C4 N2 H5 H5A CONECT N2 3 C2 C5 S1 CONECT S1 4 N2 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 N3 CONECT C11 3 C6 C10 H11 CONECT N3 3 C10 C12 N5 CONECT C12 3 N3 N4 H12 CONECT N4 2 C12 C13 CONECT C13 3 N4 N5 H13 CONECT N5 2 N3 C13 CONECT C14 3 N1 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 F4 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 C20 CONECT C20 4 C19 F1 F2 F3 CONECT F1 1 C20 CONECT F2 1 C20 CONECT F3 1 C20 CONECT F4 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 END HET 17R 51 HETSYN 17R (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fl HETSYN 2 17R uoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine HETNAM 17R (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1- HETNAM 2 17R {[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine FORMUL 17R C20 H19 F4 N5 O2 S1 RESIDUE 17S 46 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 2 C12 C15 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 O7 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 O7 H15 H15A H15B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 17S 46 HETSYN 17S 4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 17S icarbazone HETNAM 17S N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carb HETNAM 2 17S onothioyl)-beta-D-glucopyranosylamine FORMUL 17S C15 H21 N3 O6 S1 RESIDUE 17T 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C12 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 CL1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 17T 42 HETSYN 17T N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbo HETSYN 2 17T nothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4-chloroph HETSYN 3 17T enyl)methylidene]hydrazino}carbonothioyl)-D-glucosylami HETSYN 4 17T ne; N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}c HETSYN 5 17T arbonothioyl)-glucosylamine HETNAM 17T N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 17T nothioyl)-beta-D-glucopyranosylamine FORMUL 17T C14 H18 Cl1 N3 O5 S1 RESIDUE 17U 30 CONECT N3 3 C11 H12 H2 CONECT C11 4 N3 C16 C12 H13 CONECT C16 4 C11 O6 C17 H14 CONECT O6 2 C16 H15 CONECT C17 3 C16 C23 C18 CONECT C23 4 C17 H16 H17 H18 CONECT C18 3 C17 H19 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C15 C14 H23 CONECT C15 4 C13 H24 H25 H26 CONECT C14 4 C13 H27 H28 H29 CONECT H12 1 N3 CONECT H13 1 C11 CONECT H14 1 C16 CONECT H15 1 O6 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H2 1 N3 END HET 17U 30 HETNAM 17U (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol FORMUL 17U C9 H19 N1 O1 RESIDUE 17V 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 N4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT N4 3 C2 C5 N8 CONECT C5 3 N4 N6 C9 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H8 CONECT N8 2 N4 C7 CONECT C9 3 C5 C10 S13 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 C22 CONECT C12 3 C11 S13 C14 CONECT S13 2 C9 C12 CONECT C14 3 C12 C15 C19 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H12 CONECT C19 3 C14 C18 O20 CONECT O20 2 C19 C21 CONECT C21 4 O20 C22 H13 H14 CONECT C22 4 C11 C21 H15 H16 CONECT C23 3 C17 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 H17 H18 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C7 CONECT H9 1 C10 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C18 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 N25 CONECT H18 1 N25 END HET 17V 43 HETNAM 17V 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydroth HETNAM 2 17V ieno[3,2-d][1]benzoxepine-8-carboxamide FORMUL 17V C18 H18 N4 O2 S1 RESIDUE 17W 33 CONECT C19 3 C18 C14 H1 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C14 H5 CONECT C14 3 C19 C15 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H6 H7 CONECT C11 4 C12 S10 H8 H9 CONECT S10 2 C11 C8 CONECT C8 3 S10 N9 N7 CONECT N9 3 C8 C2 H10 CONECT C2 3 N9 C3 C1 CONECT N7 2 C8 C3 CONECT C3 3 C2 N7 C4 CONECT C4 3 C3 C5 H12 CONECT C5 3 C4 C6 H13 CONECT C6 3 C5 C1 H14 CONECT C1 3 C2 C6 H15 CONECT H1 1 C19 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N9 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C1 END HET 17W 33 HETNAM 17W 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole FORMUL 17W C15 H14 N2 O1 S1 RESIDUE 17X 90 CONECT CAI 3 CAJ CAH H1 CONECT CAJ 3 CAI CAK H2 CONECT CAK 3 CAJ CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAH H5 CONECT CAH 3 CAI CAM CAG CONECT CAG 4 CAH NAD H6 H7 CONECT NAD 3 CAG CAC CAB CONECT CAC 3 NAD CAF CAV CONECT CAF 3 CAC CAE H8 CONECT CAE 3 CAF CAX H9 CONECT CAX 3 CAE CAW H10 CONECT CAW 3 CAX CAV H11 CONECT CAV 3 CAC CAW NAY CONECT NAY 2 CAV CAB CONECT CAB 3 NAD NAY NAA CONECT NAA 3 CAB CAR CAN CONECT CAR 4 NAA CAQ H12 H13 CONECT CAQ 4 CAR CAP H14 H15 CONECT CAN 4 NAA CAO H16 H17 CONECT CAO 4 CAN CAP H18 H19 CONECT CAP 4 CAQ CAO CAS H20 CONECT CAS 3 CAP OAT OAU CONECT OAT 1 CAS CONECT OAU 2 CAS CBP CONECT CBP 4 OAU CBO H21 H22 CONECT CBO 4 CBP CBQ NBH H23 CONECT CBQ 4 CBO CBR CBU H24 CONECT CBR 4 CBQ CBS H25 H26 CONECT CBS 4 CBR NBV H27 H28 CONECT NBV 3 CBS CBT H29 CONECT CBT 4 NBV CBU H31 H32 CONECT CBU 4 CBQ CBT H33 H34 CONECT NBH 3 CBO CBD CBG CONECT CBD 3 NBH CBE CBC CONECT CBE 3 CBD CAZ H35 CONECT CAZ 3 CBE CBA H36 CONECT CBA 3 CAZ CBB H37 CONECT CBB 3 CBA CBC H38 CONECT CBC 3 CBD CBB NBF CONECT NBF 2 CBC CBG CONECT CBG 3 NBH NBF CBI CONECT CBI 3 CBG CBJ CBN CONECT CBJ 3 CBI CBK H39 CONECT CBK 3 CBJ CBL H40 CONECT CBL 3 CBK CBM H41 CONECT CBM 3 CBL CBN H42 CONECT CBN 3 CBI CBM H43 CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAF CONECT H9 1 CAE CONECT H10 1 CAX CONECT H11 1 CAW CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAQ CONECT H15 1 CAQ CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAP CONECT H21 1 CBP CONECT H22 1 CBP CONECT H23 1 CBO CONECT H24 1 CBQ CONECT H25 1 CBR CONECT H26 1 CBR CONECT H27 1 CBS CONECT H28 1 CBS CONECT H29 1 NBV CONECT H31 1 CBT CONECT H32 1 CBT CONECT H33 1 CBU CONECT H34 1 CBU CONECT H35 1 CBE CONECT H36 1 CAZ CONECT H37 1 CBA CONECT H38 1 CBB CONECT H39 1 CBJ CONECT H40 1 CBK CONECT H41 1 CBL CONECT H42 1 CBM CONECT H43 1 CBN END HET 17X 90 HETNAM 17X (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-y HETNAM 2 17X l)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-c HETNAM 3 17X arboxylate FORMUL 17X C40 H42 N6 O2 RESIDUE 17Y 17 CONECT OAA 2 CAF H1 CONECT CAF 4 OAA CAD CAG H2 CONECT CAD 4 CAF CAC H3 H4 CONECT CAC 4 CAD CAE H5 H6 CONECT CAE 4 CAC CAG H7 H8 CONECT CAG 4 CAF CAE OAB H9 CONECT OAB 2 CAG H10 CONECT H1 1 OAA CONECT H2 1 CAF CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAE CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 OAB END HET 17Y 17 HETNAM 17Y (1R,2S)-cyclopentane-1,2-diol FORMUL 17Y C5 H10 O2 RESIDUE 17Z 23 CONECT C8 3 C13 C9 H1 CONECT C13 3 C8 O20 C12 CONECT O20 2 C13 H2 CONECT C12 3 C13 C17 C11 CONECT C17 3 C12 C16 H3 CONECT C16 3 C17 C15 H4 CONECT C15 3 C16 C14 H5 CONECT C14 3 C15 C11 H6 CONECT C11 3 C12 C14 C10 CONECT C10 3 C11 O19 C9 CONECT O19 2 C10 H7 CONECT C9 3 C8 C10 C18 CONECT C18 4 C9 H8 H9 H10 CONECT H1 1 C8 CONECT H2 1 O20 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 O19 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C18 END HET 17Z 23 HETSYN 17Z Menadione, bound form HETNAM 17Z 2-methylnaphthalene-1,4-diol FORMUL 17Z C11 H10 O2 RESIDUE 180 60 CONECT O1 2 C1 HO1 CONECT C1 3 O1 O2 C2 CONECT O2 1 C1 CONECT C2 4 C1 C3 N3 H2 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C4 HN1 CONECT C4 3 N1 O3 C5 CONECT O3 1 C4 CONECT C5 3 C4 C6 S2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C17 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 N2 H141 H142 CONECT N2 3 C14 C15 HN2 CONECT C15 4 N2 C16 H151 H152 CONECT C16 4 C12 C15 H161 H162 CONECT S1 2 C9 C17 CONECT C17 3 C7 S1 S2 CONECT S2 2 C5 C17 CONECT N3 3 C2 S3 HN3 CONECT S3 4 N3 O4 O5 C18 CONECT O4 1 S3 CONECT O5 1 S3 CONECT C18 3 S3 C19 C22 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N4 H21 CONECT N4 2 C21 C22 CONECT C22 3 C18 N4 H22 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT HN2 1 N2 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 180 60 HETSYN 180 MERCK L739758 HETNAM 180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2- HETNAM 2 180 (PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]- HETNAM 3 180 PROPIONIC ACID FORMUL 180 C22 H26 N4 O5 S3 RESIDUE 181 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SAO CONECT SAO 2 CAQ CAP CONECT CAP 3 SAO CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 181 34 HETNAM 181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2, HETNAM 2 181 4(1H,3H)-DIONE FORMUL 181 C13 H14 N2 O4 S1 RESIDUE 182 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK HAJ1 HAJ2 CONECT CAK 4 CAJ OAN HAK1 HAK2 CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT HAL1 HAL2 CONECT NAT 3 CAL CAS CAI CONECT CAS 3 NAT OAB NAM CONECT OAB 1 CAS CONECT NAM 3 CAS CAR HAM CONECT CAR 3 NAM OAA CAQ CONECT OAA 1 CAR CONECT CAI 3 NAT CAQ HAI CONECT CAQ 3 CAR CAI SE CONECT SE 2 CAQ CAP CONECT CAP 3 SE CAH CAG CONECT CAH 3 CAP CAF HAH CONECT CAF 3 CAH CAD HAF CONECT CAD 3 CAF CAE HAD CONECT CAE 3 CAD CAG HAE CONECT CAG 3 CAP CAE HAG CONECT HAC 1 OAC CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM 1 NAM CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 182 34 HETNAM 182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE HETNAM 2 182 -2,4(1H,3H)-DIONE FORMUL 182 C13 H14 N2 O4 Se1 RESIDUE 183 50 CONECT OAC 2 CAN HAC CONECT CAN 4 OAC CAO HAN1 HAN2 CONECT CAO 4 CAN OAT HAO1 HAO2 CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC HAR1 HAR2 CONECT NBC 3 CAR CBB CAY CONECT CBB 3 NBC OAB NAS CONECT OAB 1 CBB CONECT NAS 3 CBB CBA HAS CONECT CBA 3 NAS OAA CAZ CONECT OAA 1 CBA CONECT CAY 3 NBC CAZ HAY CONECT CAZ 3 CBA CAY CAQ CONECT CAQ 4 CAZ CAW HAQ1 HAQ2 CONECT CAW 3 CAQ CAK CAM CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAL HAH CONECT CAL 3 CAH CAX HAL CONECT CAM 3 CAW CAX HAM CONECT CAX 3 CAL CAM OAU CONECT OAU 2 CAX CAP CONECT CAP 4 OAU CAV HAP1 HAP2 CONECT CAV 3 CAP CAJ CAI CONECT CAJ 3 CAV CAG HAJ CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAG CAF HAE CONECT CAF 3 CAE CAI HAF CONECT CAI 3 CAV CAF HAI CONECT HAC 1 OAC CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAR1 1 CAR CONECT HAR2 1 CAR CONECT HAS 1 NAS CONECT HAY 1 CAY CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAI 1 CAI END HET 183 50 HETNAM 183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRI HETNAM 2 183 MIDINE-2,4(1H,3H)-DIONE FORMUL 183 C21 H22 N2 O5 RESIDUE 184 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 4 C7 C13 O3 H12 CONECT O3 2 C12 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT HO3 1 O3 END HET 184 57 HETSYN 184 BMS184394 HETNAM 184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPH HETNAM 2 184 TALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 184 C26 H28 O3 RESIDUE 185 45 CONECT C1 3 O17 C2 C6 CONECT O17 2 C1 C13 CONECT C2 3 C1 C2' C3 CONECT C2' 4 C2 H2'1 H2'2 H2'3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C4' CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C6' CONECT C6' 4 C6 H6'1 H6'2 H6'3 CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N5 N16 CONECT N5 3 C11 C21 HN5 CONECT N16 2 C11 C15 CONECT C15 3 N16 C18 C14 CONECT C18 4 C15 O18 H181 H182 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 2 C24 N27 CONECT N27 1 C27 CONECT C4' 2 C4 N4' CONECT N4' 1 C4' CONECT O18 2 C18 H18 CONECT BR 1 C14 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H6'3 1 C6' CONECT HN5 1 N5 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H18 1 O18 END HET 185 45 HETNAM 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOME HETNAM 2 185 THYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL FORMUL 185 C21 H16 Br1 N5 O2 RESIDUE 186 54 CONECT O34 1 C18 CONECT C18 3 O34 O26 N17 CONECT O26 2 C18 C27 CONECT C27 4 O26 C28 H271 H272 CONECT C28 3 C27 C33 C29 CONECT C33 3 C28 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C28 C30 H29 CONECT N17 3 C18 C13 H17 CONECT C13 4 N17 C16 C12 H13 CONECT C16 4 C13 C20 H161 H162 CONECT C20 3 C16 C25 C21 CONECT C25 3 C20 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C20 C22 H21 CONECT C12 3 C13 O19 N11 CONECT O19 1 C12 CONECT N11 3 C12 C8 H11 CONECT C8 4 N11 C14 C7 H8 CONECT C14 4 C8 H141 H142 H143 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O10 C4 CONECT O10 1 C5 CONECT C4 3 C5 O9 H4 CONECT O9 1 C4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H17 1 N17 CONECT H13 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H11 1 N11 CONECT H8 1 C8 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H4 1 C4 END HET 186 54 HETNAM 186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-E HETNAM 2 186 THYL]-CARBAMIC ACID BENZYL ESTER FORMUL 186 C23 H24 N2 O5 RESIDUE 187 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C20 CONECT C20 3 C6 N3 N4 CONECT N3 2 C20 HN3 CONECT N4 3 C20 HN41 HN42 CONECT N1 3 C4 N6 C13 CONECT N6 2 N1 C10 CONECT N5 3 C7 C8 HN5 CONECT C7 3 N5 C44 C22 CONECT C44 3 C7 C14 F4 CONECT C14 3 C44 C16 H14 CONECT C16 3 C14 N7 C18 CONECT N7 3 C16 C9 C15 CONECT C18 3 C16 C22 H18 CONECT C22 3 C7 C18 H22 CONECT C9 3 N7 C23 C27 CONECT C15 3 N7 N2 H15 CONECT C23 3 C9 N2 C17 CONECT N2 2 C15 C23 CONECT C13 3 N1 C12 C8 CONECT C12 3 C13 C10 H12 CONECT C8 3 N5 C13 O3 CONECT C10 3 N6 C12 C11 CONECT O3 1 C8 CONECT C11 4 C10 F1 F3 F2 CONECT F1 1 C11 CONECT F3 1 C11 CONECT F2 1 C11 CONECT C17 3 C23 C21 H17 CONECT C21 3 C17 C25 H21 CONECT C25 3 C21 C27 H25 CONECT C27 3 C9 C25 H27 CONECT F4 1 C44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN3 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H27 1 C27 END HET 187 54 HETNAM 187 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL- HETNAM 2 187 1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5 HETNAM 3 187 -CARBOXAMIDE FORMUL 187 C25 H17 F4 N7 O1 RESIDUE 188 36 CONECT S1 2 C12 C13 CONECT S2 2 C15 C16 CONECT O1 2 C1 FE3 CONECT N1 3 C12 C14 FE3 CONECT N2 4 C15 C17 C18 FE3 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C12 CONECT C12 3 S1 N1 C6 CONECT C13 4 S1 C14 H131 H132 CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 S2 N2 C14 H15 CONECT C16 4 S2 C17 H161 H162 CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 H181 H182 H183 CONECT C19 3 C17 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 FE3 CONECT FE3 4 O1 N1 N2 O21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 188 36 HETNAM 188 PYOCHELIN FE(III) FORMUL 188 C14 H14 Fe N2 O3 S2 RESIDUE 189 84 CONECT C1 3 C6 C2 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 S10 C3 CONECT S10 4 C4 O15 O14 N13 CONECT O15 1 S10 CONECT O14 1 S10 CONECT N13 3 S10 C20 C19 CONECT C20 4 N13 C21 H201 H202 CONECT C21 4 C20 C25 C22 H21 CONECT C25 4 C21 C26 C24 H25 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C35 C28 CONECT C35 3 N27 O46 C36 CONECT O46 1 C35 CONECT C36 4 C35 O37 H361 H362 CONECT O37 2 C36 C38 CONECT C38 3 O37 C43 C39 CONECT C43 3 C38 C45 C42 CONECT C45 4 C43 H451 H452 H453 CONECT C42 3 C43 C41 H42 CONECT C41 3 C42 C40 H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C38 C40 C44 CONECT C44 4 C39 H441 H442 H443 CONECT C24 4 C25 N23 H241 H242 CONECT N23 3 C24 C22 H23 CONECT C22 4 C21 N23 H221 H222 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C16 4 C17 H161 H162 H163 CONECT C17 4 C16 C19 C18 H17 CONECT C19 4 N13 C17 H191 H192 CONECT C18 4 C17 H181 H182 H183 CONECT C28 4 N27 C29 H281 H282 CONECT C29 3 C28 C34 C30 CONECT C34 3 C29 C33 H34 CONECT C33 3 C34 C32 H33 CONECT C32 3 C33 C31 H32 CONECT C31 3 C32 C30 H31 CONECT C30 3 C29 C31 H30 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 N23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET 189 84 HETNAM 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUT HETNAM 2 189 YL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]A HETNAM 3 189 CETAMIDE FORMUL 189 C33 H43 N3 O4 S1 RESIDUE 18A 43 CONECT C2 4 C3 C1 H1 H2 CONECT C3 3 C2 O4 N5 CONECT C4 3 C5 C13 C17 CONECT O4 1 C3 CONECT C5 3 C4 C14 H3 CONECT C6 3 C7 N5 C11 CONECT C7 3 C6 C8 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C8 3 C7 C9 H8 CONECT N5 3 C3 C6 H9 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT C12 3 C9 C13 H12 CONECT C13 3 C4 C12 H13 CONECT C14 3 C5 C15 C21 CONECT C15 3 C14 C16 O18 CONECT C16 3 C15 C17 C19 CONECT C17 3 C4 C16 H14 CONECT O18 2 C15 H15 CONECT C19 4 C16 H16 H17 H18 CONECT C21 4 C14 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C8 CONECT H9 1 N5 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C17 CONECT H15 1 O18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 END HET 18A 43 HETSYN 18A (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionam HETSYN 2 18A ide, bound form HETNAM 18A N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 18A l}propanamide FORMUL 18A C19 H21 N O2 RESIDUE 18B 79 CONECT NA 3 C1A C4A HNA CONECT NB 3 C1B C4B HNB CONECT OB 1 C4B CONECT NC 3 C1C C4C HNC CONECT OC 1 C1C CONECT ND 2 C1D C4D CONECT C1A 3 NA C2A CHA CONECT O1A 2 CGA HO1A CONECT C1B 3 NB C2B CHB CONECT C1C 3 NC OC C2C CONECT C1D 3 ND C2D CHD CONECT O1D 1 CGD CONECT C2A 3 C1A C3A CAA CONECT O2A 1 CGA CONECT C2B 3 C1B C3B CMB CONECT C2C 3 C1C C3C CMC CONECT C2D 3 C1D C3D CMD CONECT O2D 2 CGD HO2D CONECT C3A 3 C2A C4A CMA CONECT C3B 3 C2B C4B CAB CONECT C3C 3 C2C C4C CAC CONECT C3D 3 C2D C4D CAD CONECT C4A 3 NA C3A CHB CONECT C4B 3 NB OB C3B CONECT C4C 3 NC C3C CHD CONECT C4D 3 ND C3D CHA CONECT CAA 4 C2A CBA HAA HAAA CONECT CAB 4 C3B CBB HAB HABA CONECT CAC 3 C3C CBC HAC CONECT CAD 4 C3D CBD HAD HADA CONECT CBA 4 CAA CGA HBA HBAA CONECT CBB 4 CAB HBB HBBA HBBB CONECT CBC 3 CAC HBC HBCA CONECT CBD 4 CAD CGD HBD HBDA CONECT CGA 3 O1A O2A CBA CONECT CGD 3 O1D O2D CBD CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C1B C4A HHB CONECT CHD 3 C1D C4C HHD CONECT CMA 4 C3A HMA HMAA HMAB CONECT CMB 4 C2B HMB HMBA HMBB CONECT CMC 4 C2C HMC HMCA HMCB CONECT CMD 4 C2D HMD HMDA HMDB CONECT HNA 1 NA CONECT HNB 1 NB CONECT HNC 1 NC CONECT HO1A 1 O1A CONECT HO2D 1 O2D CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBBB 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HMA 1 CMA CONECT HMAA 1 CMA CONECT HMAB 1 CMA CONECT HMB 1 CMB CONECT HMBA 1 CMB CONECT HMBB 1 CMB CONECT HMC 1 CMC CONECT HMCA 1 CMC CONECT HMCB 1 CMC CONECT HMD 1 CMD CONECT HMDA 1 CMD CONECT HMDB 1 CMD END HET 18B 79 HETSYN 18B 181,182-dihydrobiliverdin HETNAM 18B 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methy HETNAM 2 18B l-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylid HETNAM 3 18B ene]methy l]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-yl HETNAM 4 18B idene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid FORMUL 18B C33 H36 N4 O6 RESIDUE 18C 111 CONECT O19 1 C19 CONECT C19 3 O19 N2 C20 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 H11 H12 CONECT O1 2 C1 HO1 CONECT C3 4 C2 C4 O3 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 H181 H182 H183 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 H361 H362 H363 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 END HET 18C 111 HETSYN 18C C18-CERAMIDE; N-STEAROYL-D-ERYTHRO-SPHINGOSINE; (2S,3R, HETSYN 2 18C 4E)-2-STEAROYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)-2 HETSYN 3 18C -STEAROYLAMINO-1,3-OCTADEC-4-ENEDIOL HETNAM 18C N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE FORMUL 18C C36 H71 N O3 RESIDUE 18D 43 CONECT C1 3 C2 O1B O1A CONECT C2 4 C1 C3 O2 O6 CONECT C3 4 C2 C4 H32 H31 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 N5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 C8 O7 H7 CONECT C8 4 C7 C9 O8 H8 CONECT C9 4 C8 O9 H92 H91 CONECT C10 3 C11 N5 O10 CONECT C11 4 C10 C22 H111 H113 CONECT N5 3 C5 C10 HN5 CONECT O1B 2 C1 HO1B CONECT O1A 1 C1 CONECT O2 2 C2 HO2 CONECT O4 2 C4 HO4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT O9 2 C9 HO9 CONECT C22 4 C11 H221 H222 H223 CONECT O10 1 C10 CONECT HO2 1 O2 CONECT H32 1 C3 CONECT H31 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO7 1 O7 CONECT H92 1 C9 CONECT H91 1 C9 CONECT HO8 1 O8 CONECT HO9 1 O9 CONECT HN5 1 N5 CONECT H111 1 C11 CONECT H113 1 C11 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO1B 1 O1B END HET 18D 43 HETSYN 18D 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galact HETSYN 2 18D o-non-2-ulosonic acid; 3,5-dideoxy-5-(propanoylamino)-D HETSYN 3 18D -glycero-D-galacto-non-2-ulosonic acid; 3,5-dideoxy-5-( HETSYN 4 18D propanoylamino)-D-glycero-galacto-non-2-ulosonic acid HETNAM 18D 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galact HETNAM 2 18D o-non-2-ulopyranosonic acid FORMUL 18D C12 H21 N1 O9 RESIDUE 18E 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 N11 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N11 3 C7 C12 HN11 CONECT C12 3 N11 C13 C14 CONECT C13 3 C8 C12 C18 CONECT C14 3 C12 C15 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C16 3 C14 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 CL18 CONECT CL18 1 C18 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT HN11 1 N11 END HET 18E 31 HETNAM 18E 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol FORMUL 18E C16 H11 Cl1 N2 O1 RESIDUE 18F 38 CONECT CAR 3 CAS CAQ H1 CONECT CAS 3 CAR CAT H2 CONECT CAT 3 CAS CAU H3 CONECT CAU 3 CAT CAV H4 CONECT CAV 3 CAU CAQ H5 CONECT CAQ 3 CAR CAV CAP CONECT CAP 4 CAQ NAE H6 H7 CONECT NAE 3 CAP CAD CAA CONECT CAD 3 NAE CAI CAC CONECT CAI 3 CAD CAH H8 CONECT CAH 3 CAI CAG H9 CONECT CAG 3 CAH CAF H10 CONECT CAF 3 CAG CAC H11 CONECT CAC 3 CAD CAF NAB CONECT NAB 2 CAC CAA CONECT CAA 3 NAE NAB CAJ CONECT CAJ 3 CAA CAK CAO CONECT CAK 3 CAJ CAL H12 CONECT CAL 3 CAK CAM H13 CONECT CAM 3 CAL CAN H14 CONECT CAN 3 CAM CAO H15 CONECT CAO 3 CAJ CAN H16 CONECT H1 1 CAR CONECT H2 1 CAS CONECT H3 1 CAT CONECT H4 1 CAU CONECT H5 1 CAV CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAI CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAN CONECT H16 1 CAO END HET 18F 38 HETNAM 18F 1-benzyl-2-phenyl-1H-benzimidazole FORMUL 18F C20 H16 N2 RESIDUE 18G 53 CONECT N2 3 C14 H1 H2 CONECT C14 3 N2 N1 N3 CONECT N1 2 C14 C13 CONECT C13 3 N1 N C12 CONECT N 3 C13 H3 H4 CONECT N3 2 C14 C15 CONECT C15 3 N3 C16 C12 CONECT C16 4 C15 H5 H6 H7 CONECT C12 3 C13 C15 C11 CONECT C11 2 C12 C10 CONECT C10 2 C11 C8 CONECT C8 4 C10 C9 C7 H8 CONECT C9 4 C8 H9 H10 H11 CONECT C7 3 C8 C1 C6 CONECT C1 3 C7 O C2 CONECT O 2 C1 C CONECT C 4 O H12 H13 H14 CONECT C6 3 C7 C4 H15 CONECT C4 3 C6 O1 C3 CONECT O1 2 C4 C5 CONECT C5 4 O1 H16 H17 H18 CONECT C3 3 C4 C2 C17 CONECT C2 3 C1 C3 H19 CONECT C17 3 C3 C22 C18 CONECT C22 3 C17 C21 H20 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H22 CONECT C19 3 C20 C18 H23 CONECT C18 3 C17 C19 H24 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N CONECT H4 1 N CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C2 CONECT H20 1 C22 CONECT H21 1 C21 CONECT H22 1 C20 CONECT H23 1 C19 CONECT H24 1 C18 END HET 18G 53 HETSYN 18G 5-[(3S)-3-(2,5-dimethoxybiphenyl-4-yl)but-1-yn-1-yl]-6- HETSYN 2 18G methylpyrimidine-2,4-diamine HETNAM 18G 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-met HETNAM 2 18G hylpyrimidine-2,4-diamine FORMUL 18G C23 H24 N4 O2 RESIDUE 18H 49 CONECT CAB 4 C6 H1 H2 H3 CONECT C6 3 CAB N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 NAD N3 CONECT NAD 3 C2 H4 H5 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAE C5 CONECT NAE 3 C4 H6 H7 CONECT C5 3 C6 C4 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBA CONECT CBA 4 CAG CAC CAZ H8 CONECT CAC 4 CBA H9 H10 H11 CONECT CAZ 3 CBA CAY CAN CONECT CAY 3 CAZ CAO OAR CONECT CAO 3 CAY CAW H12 CONECT OAR 2 CAY CAA CONECT CAA 4 OAR H13 H14 H15 CONECT CAN 3 CAZ CAM H16 CONECT CAM 3 CAN CAW H17 CONECT CAW 3 CAO CAM CAV CONECT CAV 3 CAW CAK CAL CONECT CAK 3 CAV CAI H18 CONECT CAI 3 CAK CAH H19 CONECT CAH 3 CAI CAJ H20 CONECT CAJ 3 CAH CAL H21 CONECT CAL 3 CAV CAJ H22 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 NAD CONECT H5 1 NAD CONECT H6 1 NAE CONECT H7 1 NAE CONECT H8 1 CBA CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAO CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAN CONECT H17 1 CAM CONECT H18 1 CAK CONECT H19 1 CAI CONECT H20 1 CAH CONECT H21 1 CAJ CONECT H22 1 CAL END HET 18H 49 HETSYN 18H 5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-meth HETSYN 2 18H ylpyrimidine-2,4-diamine HETNAM 18H 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylp HETNAM 2 18H yrimidine-2,4-diamine FORMUL 18H C22 H22 N4 O1 RESIDUE 18I 59 CONECT C1 3 C2 C5 H1 CONECT F1 1 C17 CONECT N1 2 C2 C3 CONECT O1 1 C8 CONECT C2 3 C1 N1 H2 CONECT F2 1 C20 CONECT N2 3 C5 C6 HN2 CONECT O2 1 C6 CONECT C3 3 N1 C4 H3 CONECT N3 3 C7 C8 HN3 CONECT C4 3 C3 C5 H4 CONECT N4 3 C23 C24 HN4 CONECT C5 3 C1 N2 C4 CONECT C6 3 N2 O2 C7 CONECT C7 4 N3 C6 C21 H7 CONECT C8 3 O1 N3 C9 CONECT C9 3 C8 C10 C20 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 F1 C16 C18 CONECT C18 3 C13 C17 H18 CONECT C19 3 C12 C20 H19 CONECT C20 3 F2 C9 C19 CONECT C21 4 C7 C22 H21 H21A CONECT C22 3 C21 C23 C29 CONECT C23 3 N4 C22 H23 CONECT C24 3 N4 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C22 C24 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 18I 59 HETNAM 18I 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridi HETNAM 2 18I n-4-ylamino)propan-2-yl]biphenyl-4-carboxamide FORMUL 18I C29 H22 F2 N4 O2 RESIDUE 18J 44 CONECT C2 3 C3 C7 O1 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 C7 H2 CONECT C7 3 C2 C6 C8 CONECT C8 4 C7 H3 H4 H5 CONECT C25 4 C24 H6 H7 H8 CONECT C24 4 C25 S21 H9 H10 CONECT S21 4 C24 O23 O22 N20 CONECT O23 1 S21 CONECT O22 1 S21 CONECT N20 3 S21 C17 H11 CONECT C17 3 N20 C18 C16 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C14 H13 CONECT C14 3 C19 C15 C12 CONECT C15 3 C14 C16 H14 CONECT C16 3 C17 C15 H15 CONECT C12 3 C14 C11 H16 CONECT C11 3 C5 C12 H17 CONECT O1 2 C2 H18 CONECT C10 4 C3 H19 H20 H21 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 N20 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C12 CONECT H17 1 C11 CONECT H18 1 O1 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 END HET 18J 44 HETSYN 18J (E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMID HETSYN 2 18J E, bound form HETNAM 18J N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pheny HETNAM 2 18J l}ethanesulfonamide FORMUL 18J C18 H21 N1 O3 S1 RESIDUE 18K 41 CONECT S 2 C3 C4 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT C2 3 C1 N1 C4 CONECT N2 3 C3 HN2 HN2A CONECT C3 3 S N1 N2 CONECT N3 2 C7 C8 CONECT C4 3 S C2 C5 CONECT N4 3 C8 C9 HN4 CONECT C5 3 C4 C6 N6 CONECT N5 3 C12 C13 C14 CONECT C6 3 C5 C7 H6 CONECT N6 2 C5 C8 CONECT C7 3 N3 C6 H7 CONECT C8 3 N3 N4 N6 CONECT C9 3 N4 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N5 C11 C15 CONECT C13 4 N5 H13 H13A H13B CONECT C14 4 N5 H14 H14A H14B CONECT C15 3 C12 C16 H15 CONECT C16 3 C9 C15 H16 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN4 1 N4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 18K 41 HETNAM 18K N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl HETNAM 2 18K ]-N,N-dimethylbenzene-1,4-diamine FORMUL 18K C16 H18 N6 S1 RESIDUE 18L 68 CONECT C1 4 C2 O4 H1 H1A CONECT O1 2 P1 HO1 CONECT P1 4 O1 O2 O3 O4 CONECT C2 4 C1 C3 O5 H2 CONECT O2 1 P1 CONECT C3 4 C2 O6 H3 H3A CONECT O3 2 P1 HO3 CONECT C4 3 C5 O6 O7 CONECT O4 2 C1 P1 CONECT C5 4 C4 C6 H5 H5A CONECT O5 2 C2 HO5 CONECT C6 4 C5 C7 H6 H6A CONECT O6 2 C3 C4 CONECT C7 4 C6 C8 H7 H7A CONECT O7 1 C4 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 H21 H21A H21B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO5 1 O5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 18L 68 HETSYN 18L D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate HETNAM 18L (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca HETNAM 2 18L -9,12-dienoate FORMUL 18L C21 H39 O7 P1 RESIDUE 18M 46 CONECT P 4 O5' OP1 OP2 OP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' CM2 CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O11 O12 O13 CONECT O11 2 P1 HO11 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT CM2 4 O2' HM2 HM2A HM2B CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT HM2 1 CM2 CONECT HM2A 1 CM2 CONECT HM2B 1 CM2 CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET 18M 46 HETNAM 18M 2'-O-methylguanosine 3',5'-bis(dihydrogen phosphate) FORMUL 18M C11 H17 N5 O11 P2 RESIDUE 18N 22 CONECT CAO 3 CAM CAL CAN CONECT CAM 3 CAO CAG CAJ CONECT CAG 3 CAM CAC HAG CONECT CAC 3 CAG CAE HAC CONECT CAE 3 CAC CAL HAE CONECT CAL 3 CAO CAE CAF CONECT CAF 3 CAL CAD HAF CONECT CAD 3 CAF CAH HAD CONECT CAH 3 CAD CAN HAH CONECT CAN 3 CAO CAH CAK CONECT CAK 3 CAN OAB NAI CONECT OAB 1 CAK CONECT NAI 3 CAK CAJ HNAI CONECT CAJ 3 CAM NAI OAA CONECT OAA 1 CAJ CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HNAI 1 NAI END HET 18N 22 HETSYN 18N 1,8-NAPHTHALIMIDE HETNAM 18N 1H-benzo[de]isoquinoline-1,3(2H)-dione FORMUL 18N C12 H7 N1 O2 RESIDUE 18O 44 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT N4 3 O7 O8 C12 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT O7 1 N4 CONECT C8 3 N3 C9 H8 CONECT O8 1 N4 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 N4 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 18O 44 HETSYN 18O 4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 18O arbazone; N-({(2E)-2-[(4-nitrophenyl)methylidene]hydraz HETSYN 3 18O ino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(4 HETSYN 4 18O -nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glu HETSYN 5 18O cosylamine; N-({(2E)-2-[(4-nitrophenyl)methylidene]hydr HETSYN 6 18O azino}carbonothioyl)-glucosylamine HETNAM 18O N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbon HETNAM 2 18O othioyl)-beta-D-glucopyranosylamine FORMUL 18O C14 H18 N4 O7 S1 RESIDUE 18P 44 CONECT C 3 N C17 H CONECT N 2 C C14 CONECT O 1 C13 CONECT CL 1 C17 CONECT C01 4 N01 H01 H01A H01B CONECT N01 3 C01 C02 C06 CONECT O01 1 C06 CONECT C02 4 N01 C03 H02 H02A CONECT N02 3 C03 HN02 HN0A CONECT C03 3 C02 N02 N03 CONECT N03 2 C03 C04 CONECT C04 4 N03 C05 C06 C07 CONECT N04 3 C11 C13 HN04 CONECT C05 4 C04 H05 H05A H05B CONECT C06 3 N01 O01 C04 CONECT C07 3 C04 C08 C12 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 3 C09 C11 H10 CONECT C11 3 N04 C10 C12 CONECT C12 3 C07 C11 H12 CONECT C13 3 O N04 C14 CONECT C14 3 N C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C CL C16 CONECT H 1 C CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT H05B 1 C05 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 END HET 18P 44 HETNAM 18P N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydr HETNAM 2 18P opyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide FORMUL 18P C18 H18 Cl1 N5 O2 RESIDUE 18Q 47 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C21 3 C5 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 S26 C29 CONECT S26 2 C25 C27 CONECT C27 3 S26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C25 C28 H29 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 END HET 18Q 47 HETNAM 18Q 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-( HETNAM 2 18Q dihydrogen phosphate) FORMUL 18Q C15 H18 N3 O9 P1 S1 RESIDUE 18R 72 CONECT C1 3 N1 O1 C15 CONECT N1 3 C1 C25 H1 CONECT O1 1 C1 CONECT N2 3 C2 C6 C7 CONECT C2 3 N2 O2 C19 CONECT O2 1 C2 CONECT C3 4 C4 C7 N5 H2 CONECT C4 4 C3 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 N2 C5 H7 H8 CONECT C7 4 N2 C3 H9 H10 CONECT N3 2 C8 C9 CONECT C8 3 N3 N4 H11 CONECT N4 2 C8 C12 CONECT C9 3 N3 C11 N7 CONECT N5 3 C3 N6 C12 CONECT N6 2 N5 C10 CONECT C10 3 N6 C11 C13 CONECT C11 3 C9 C10 C12 CONECT C12 3 N4 N5 C11 CONECT N7 3 C9 H12 H13 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C1 C14 C16 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 H17 CONECT C19 3 C2 C20 H18 CONECT C20 3 C19 H19 H20 CONECT C21 3 C22 C23 C24 CONECT C22 3 C21 C25 H21 CONECT C23 3 C21 C26 H22 CONECT C24 4 C21 C27 C28 C29 CONECT C25 3 N1 C22 C30 CONECT C26 3 C23 C30 H23 CONECT C27 4 C24 H24 H25 H26 CONECT C28 4 C24 H27 H28 H29 CONECT C29 4 C24 H30 H31 H32 CONECT C30 3 C25 C26 H33 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C28 CONECT H28 1 C28 CONECT H29 1 C28 CONECT H30 1 C29 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C30 END HET 18R 72 HETNAM 18R 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazol HETNAM 2 18R o[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide FORMUL 18R C30 H33 N7 O2 RESIDUE 18S 45 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 C12 H15 H15A H15B CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 END HET 18S 45 HETSYN 18S 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 18S carbazone HETNAM 18S N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbo HETNAM 2 18S nothioyl)-beta-D-glucopyranosylamine FORMUL 18S C15 H21 N3 O5 S1 RESIDUE 18T 61 CONECT C2 4 C3 O2 C1 H1 CONECT C3 4 C2 O3 C4 H2 CONECT C5 4 C6 C4 O5 H3 CONECT C6 4 C5 H4 H5 H6 CONECT O1 2 P2 C1 CONECT O2 2 C2 H7 CONECT O41 1 C41 CONECT C41 3 O41 C51 N31 CONECT C51 3 C41 C5A C61 CONECT C5A 4 C51 H8 H9 H10 CONECT C61 3 C51 N11 H11 CONECT N31 3 C41 C21 H12 CONECT C21 3 N31 O21 N11 CONECT O21 1 C21 CONECT N11 3 C61 C21 C1, CONECT C1, 4 N11 O4, C2, H13 CONECT O4, 2 C1, C4, CONECT C2, 4 C1, C3, H14 H15 CONECT C3, 4 C2, O3, C4, H16 CONECT O3, 2 C3, H17 CONECT C4, 4 O4, C3, C5, H18 CONECT C5, 4 C4, O5, H19 H20 CONECT O5, 2 C5, P CONECT P 4 O5, O1P O2P OPP CONECT O1P 2 P H21 CONECT O2P 1 P CONECT OPP 2 P P2 CONECT P2 4 O1 OPP O3P O4P CONECT O3P 2 P2 H22 CONECT O4P 1 P2 CONECT C1 4 C2 O1 O5 H23 CONECT O3 2 C3 H24 CONECT C4 4 C3 C5 O4 H25 CONECT O4 2 C4 H26 CONECT O5 2 C5 C1 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 O2 CONECT H8 1 C5A CONECT H9 1 C5A CONECT H10 1 C5A CONECT H11 1 C61 CONECT H12 1 N31 CONECT H13 1 C1, CONECT H14 1 C2, CONECT H15 1 C2, CONECT H16 1 C3, CONECT H17 1 O3, CONECT H18 1 C4, CONECT H19 1 C5, CONECT H20 1 C5, CONECT H21 1 O1P CONECT H22 1 O3P CONECT H23 1 C1 CONECT H24 1 O3 CONECT H25 1 C4 CONECT H26 1 O4 END HET 18T 61 HETSYN 18T dTDP-6-deoxy-d-allose HETNAM 18T [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro HETNAM 2 18T pyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4 HETNAM 3 18T S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2 HETNAM 4 18T -yl dihydrogen diphosphate FORMUL 18T C16 H26 N2 O15 P2 RESIDUE 18U 33 CONECT C4 3 C6 C3 H1 CONECT C6 3 C4 C8 H2 CONECT C8 3 C6 C9 C7 CONECT C9 3 C8 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 H3 CONECT C7 3 C8 C5 H4 CONECT C5 3 C7 C3 H5 CONECT C3 3 C4 C5 C2 CONECT C2 4 C3 N1 H6 H7 CONECT N1 3 C2 S13 H8 CONECT S13 4 N1 O16 O17 C15 CONECT O16 1 S13 CONECT O17 1 S13 CONECT C15 3 S13 C19 C18 CONECT C19 3 C15 C22 H9 CONECT C22 3 C19 S20 H10 CONECT S20 2 C22 C18 CONECT C18 3 C15 S20 C21 CONECT C21 3 C18 O24 O23 CONECT O24 2 C21 H11 CONECT O23 1 C21 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 O11 CONECT H4 1 C7 CONECT H5 1 C5 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 N1 CONECT H9 1 C19 CONECT H10 1 C22 CONECT H11 1 O24 END HET 18U 33 HETNAM 18U 3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic ac HETNAM 2 18U id FORMUL 18U C13 H11 N1 O6 S2 RESIDUE 18V 54 CONECT FAE 1 CAK CONECT CAK 4 FAE CAL H1 H2 CONECT CAL 4 CAK OAS H3 H4 CONECT OAS 2 CAL CBA CONECT CBA 3 OAS CAI CAZ CONECT CAI 3 CBA CAX H5 CONECT CAZ 3 CBA OAR CAG CONECT OAR 2 CAZ CAB CONECT CAB 4 OAR H6 H7 H8 CONECT CAG 3 CAZ CAF H9 CONECT CAF 3 CAG CAX H10 CONECT CAX 3 CAI CAF CBD CONECT CBD 3 CAX NAQ SAU CONECT NAQ 2 CBD CBB CONECT SAU 2 CBD CBC CONECT CBC 3 SAU CAM CBB CONECT CAM 4 CBC CAJ H11 H12 CONECT CAJ 4 CAM CAA H13 H14 CONECT CAA 4 CAJ H15 H16 H17 CONECT CBB 3 NAQ CBC CAN CONECT CAN 4 CBB SAT H18 H19 CONECT SAT 2 CAN C2 CONECT C2 3 SAT N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H20 H21 CONECT C5 3 C6 C4 H22 CONECT C4 3 N3 C5 NAD CONECT NAD 3 C4 H23 H24 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAI CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAJ CONECT H14 1 CAJ CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 NAC CONECT H21 1 NAC CONECT H22 1 C5 CONECT H23 1 NAD CONECT H24 1 NAD END HET 18V 54 HETNAM 18V 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1, HETNAM 2 18V 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 18V C20 H24 F1 N5 O2 S2 RESIDUE 18W 53 CONECT O3A 1 C9A CONECT C9A 3 O3A O4A C8A CONECT O4A 2 C9A H1 CONECT C8A 4 C9A C7A H2 H3 CONECT C7A 4 C8A C3A H4 H5 CONECT C3A 3 C7A C2A C4A CONECT C2A 3 C3A C5A C1A CONECT C5A 4 C2A C6A H6 H7 CONECT C6A 3 C5A O2A O1A CONECT O2A 2 C6A H8 CONECT O1A 1 C6A CONECT C1A 3 C2A CHA NA CONECT CHA 4 C1A H9 H10 H11 CONECT NA 3 C1A C4A H12 CONECT C4A 3 C3A NA CHB CONECT CHB 3 C4A C1B H13 CONECT C1B 3 CHB C2B NB CONECT C2B 3 C1B C5B C3B CONECT C5B 4 C2B C6B H15 H16 CONECT C6B 3 C5B O2B O1B CONECT O2B 1 C6B CONECT O1B 2 C6B H17 CONECT NB 3 C1B C4B H14 CONECT C4B 3 NB O5B C3B CONECT O5B 1 C4B CONECT C3B 3 C2B C4B C7B CONECT C7B 4 C3B C8B H18 H19 CONECT C8B 4 C7B C9B H20 H21 CONECT C9B 3 C8B O4B O3B CONECT O4B 2 C9B H22 CONECT O3B 1 C9B CONECT H1 1 O4A CONECT H2 1 C8A CONECT H3 1 C8A CONECT H4 1 C7A CONECT H5 1 C7A CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 O2A CONECT H9 1 CHA CONECT H10 1 CHA CONECT H11 1 CHA CONECT H12 1 NA CONECT H13 1 CHB CONECT H15 1 C5B CONECT H16 1 C5B CONECT H17 1 O1B CONECT H18 1 C7B CONECT H19 1 C7B CONECT H20 1 C8B CONECT H21 1 C8B CONECT H22 1 O4B CONECT H14 1 NB END HET 18W 53 HETNAM 18W 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth HETNAM 2 18W yl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo- HETNAM 3 18W 2,5-dihydro-1H-pyrrol-3-yl]propanoic acid FORMUL 18W C20 H22 N2 O9 RESIDUE 18X 39 CONECT C1 3 C2 C3 C8 CONECT C2 3 C1 O5 O6 CONECT C3 2 C1 N4 CONECT N4 1 C3 CONECT O5 1 C2 CONECT O6 2 C2 C7 CONECT C7 4 O6 H1 H2 H3 CONECT C8 3 C1 N9 S12 CONECT N9 3 C8 C10 C13 CONECT C10 3 N9 C11 O26 CONECT C11 4 C10 S12 H4 H5 CONECT S12 2 C8 C11 CONECT C13 3 N9 C14 C18 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H8 CONECT C18 3 C13 C17 F25 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 C21 H9 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 H11 CONECT C23 3 C22 C24 H12 CONECT C24 3 C19 C23 H13 CONECT F25 1 C18 CONECT O26 1 C10 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 END HET 18X 39 HETNAM 18X methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-t HETNAM 2 18X hiazolidin-2-ylidene]acetate FORMUL 18X C19 H13 F1 N2 O3 S1 RESIDUE 18Y 87 CONECT C3 4 C2 C4 H3A H3B CONECT C5 3 C6 C23 H5 CONECT O1 1 C1 CONECT C7' 3 O7' C8' C4' CONECT O7' 1 C7' CONECT C8' 4 C7' H81' H82' H83' CONECT C1 3 O1 C2 C20 CONECT C2 4 C3 C1 H2B H2A CONECT C4 4 C3 C21 H4A H4B CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 C11 CONECT O8 2 C8 C13 CONECT C8 3 C7 O8 C22 CONECT O9 2 C9 H9 CONECT C9 3 O9 C20 C22 CONECT O10 2 C19 C24 CONECT C19 3 O10 C21 C23 CONECT O11 2 C11 C15 CONECT C11 4 C7 O11 C12 H11 CONECT O12 2 C12 C15 CONECT C12 4 C11 O12 C13 H12 CONECT O13 2 C13 C1' CONECT C13 4 O8 C12 O13 C14 CONECT O14 2 C14 H1 CONECT C14 4 C13 O14 C15 C17 CONECT C15 4 O11 O12 C14 C25 CONECT C25 4 C15 O26 O16 H16 CONECT O1' 2 C1' C5' CONECT C1' 4 O13 O1' C2' H1' CONECT C2' 4 C1' C3' H2' H2 CONECT O3' 2 C3' HO3 CONECT C3' 4 C2' O3' C4' H3' CONECT O4' 2 C4' H4' CONECT C4' 4 C7' C3' O4' C5' CONECT C5' 4 O1' C4' C6' H5' CONECT C6' 4 C5' H61' H62' H63' CONECT C20 3 C1 C9 C21 CONECT C21 3 C4 C19 C20 CONECT C18 4 C6 H61A H63A H62A CONECT C22 3 C8 C9 C23 CONECT C23 3 C5 C19 C22 CONECT C24 4 O10 H111 H112 H113 CONECT O26 2 C25 C27 CONECT C27 4 O26 H62B H63B H61B CONECT C28 4 O16 H63C H61C H62C CONECT C17 4 C14 H171 H172 H3 CONECT O16 2 C25 C28 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H81' 1 C8' CONECT H82' 1 C8' CONECT H83' 1 C8' CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H9 1 O9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H1 1 O14 CONECT H16 1 C25 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2 1 C2' CONECT HO3 1 O3' CONECT H3' 1 C3' CONECT H4' 1 O4' CONECT H5' 1 C5' CONECT H61' 1 C6' CONECT H62' 1 C6' CONECT H63' 1 C6' CONECT H61A 1 C18 CONECT H63A 1 C18 CONECT H62A 1 C18 CONECT H111 1 C24 CONECT H112 1 C24 CONECT H113 1 C24 CONECT H62B 1 C27 CONECT H63B 1 C27 CONECT H61B 1 C27 CONECT H63C 1 C28 CONECT H61C 1 C28 CONECT H62C 1 C28 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H3 1 C17 END HET 18Y 87 HETSYN 18Y (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy- HETSYN 2 18Y 7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahy HETSYN 3 18Y dro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a- HETSYN 4 18Y yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside HETNAM 18Y Trioxacarcin A analogue, bound form FORMUL 18Y C33 H40 O14 RESIDUE 18Z 55 CONECT N01 3 C16 HN01 HN0A CONECT N02 3 C14 C22 HN02 CONECT N03 3 C12 C17 HN03 CONECT N04 2 C19 C20 CONECT N05 2 C20 C21 CONECT N06 3 C20 HN06 HN0B CONECT N07 3 C23 C24 C27 CONECT N08 3 C25 C26 HN08 CONECT N09 3 C15 O29 O30 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C16 CONECT C12 3 N03 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 N02 C13 C15 CONECT C15 3 N09 C10 C14 CONECT C16 3 N01 C11 O28 CONECT C17 4 N03 C18 H17 H17A CONECT C18 3 C17 C19 C21 CONECT C19 3 N04 C18 H19 CONECT C20 3 N04 N05 N06 CONECT C21 3 N05 C18 H21 CONECT C22 4 N02 C23 H22 H22A CONECT C23 4 N07 C22 H23 H23A CONECT C24 4 N07 C25 H24 H24A CONECT C25 4 N08 C24 H25 H25A CONECT C26 4 N08 C27 H26 H26A CONECT C27 4 N07 C26 H27 H27A CONECT O28 1 C16 CONECT O29 1 N09 CONECT O30 1 N09 CONECT HN01 1 N01 CONECT HN0A 1 N01 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN06 1 N06 CONECT HN0B 1 N06 CONECT HN08 1 N08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 END HET 18Z 55 HETNAM 18Z 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2- HETNAM 2 18Z (piperazin-1-yl)ethyl]amino}benzamide FORMUL 18Z C18 H25 N9 O3 RESIDUE 190 77 CONECT C4 3 C3 C5 O9 CONECT C3 3 C4 C8 C2 CONECT C8 4 C3 H81 H82 H83 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 4 C5 H71 H72 H73 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 H101 H102 CONECT C11 3 C10 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H13 CONECT C14 4 N13 C16 C23 H14 CONECT C16 4 C14 C15 H161 H162 CONECT C15 3 C16 C42 C46 CONECT C42 3 C15 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 H44 CONECT BR17 1 C45 CONECT C45 3 C44 BR17 C46 CONECT C46 3 C15 C45 H46 CONECT C23 4 C14 O38 C24 H23 CONECT O38 2 C23 H38 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 S30 C26 H25 CONECT S30 4 C25 O39 O40 C31 CONECT O39 1 S30 CONECT O40 1 S30 CONECT C31 3 S30 C32 C36 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 F37 C35 CONECT F37 1 C34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C31 C35 H36 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 H281 H282 H283 CONECT C29 4 C27 H291 H292 H293 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H44 1 C44 CONECT H46 1 C46 CONECT H23 1 C23 CONECT H38 1 O38 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 C25 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H27 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 END HET 190 77 HETNAM 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6 HETNAM 2 190 -METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE FORMUL 190 C31 H37 Br1 F1 N1 O5 S1 RESIDUE 191 93 CONECT C3 4 C2 H31 H32A H33A CONECT C2 4 C3 C1 H21 H22A CONECT C1 3 C2 O1 S4 CONECT O1 1 C1 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 H51 H52 CONECT C6 4 C5 N7 H61 H62 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 N11 H101 H102 CONECT N11 3 C10 C12 H11 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 O15 C16 H14 CONECT O15 2 C14 H15 CONECT C16 4 C14 C17 C18 C19 CONECT C17 4 C16 H171 H172 H173 CONECT C18 4 C16 H181 H182 H183 CONECT C19 4 C16 O20 H191 H192 CONECT O20 2 C19 P21 CONECT P21 4 O20 O22 O23 O24 CONECT O22 2 P21 H22 CONECT O23 1 P21 CONECT O24 2 P21 P25 CONECT O27 2 P25 H27 CONECT P25 4 O24 O27 O26 O5' CONECT O26 1 P25 CONECT O5' 2 P25 C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P28 CONECT P28 4 O3' O32 O31 O33 CONECT O32 2 P28 H32 CONECT O31 1 P28 CONECT O33 2 P28 H33 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO'2 CONECT C1' 4 O4' C2' N29 H1' CONECT N29 3 C1' C30 C36 CONECT C30 3 N29 N34 H30 CONECT N34 2 C30 C35 CONECT C35 3 N34 C36 C40 CONECT C36 3 N29 C35 N37 CONECT N37 2 C36 C38 CONECT C38 3 N37 N39 H38 CONECT N39 3 C38 C40 H39 CONECT C40 3 C35 N39 N41 CONECT N41 3 C40 H411 H412 CONECT H31 1 C3 CONECT H32A 1 C3 CONECT H33A 1 C3 CONECT H21 1 C2 CONECT H22A 1 C2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H7 1 N7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 O22 CONECT H27 1 O27 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H32 1 O32 CONECT H33 1 O33 CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H1' 1 C1' CONECT H30 1 C30 CONECT H38 1 C38 CONECT H39 1 N39 CONECT H411 1 N41 CONECT H412 1 N41 END HET 191 93 HETNAM 191 PROPIONYL COENZYME A FORMUL 191 C24 H41 N7 O17 P3 S1 1+ RESIDUE 192 17 CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 N C CB1 CB2 CONECT C 3 O CA OXT CONECT CB1 4 CA CG HB11 HB12 CONECT CG 4 CB1 CB2 HG1 HG2 CONECT CB2 4 CA CG HB21 HB22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HB11 1 CB1 CONECT HB12 1 CB1 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HB21 1 CB2 CONECT HB22 1 CB2 CONECT HXT 1 OXT END HET 192 17 HETNAM 192 1-AMINOCYCLOBUTANECARBOXLIC ACID FORMUL 192 C5 H9 N O2 RESIDUE 193 28 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB1 CONECT CG 4 CB ND HG2 HG1 CONECT ND 3 CG CE HD CONECT CE 3 ND OE CZ CONECT OE 1 CE CONECT CZ 4 CE CT HZ2 HZ1 CONECT CT 4 CZ NH HT2 HT1 CONECT NH 3 CT HH HH2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB1 1 CB CONECT HG2 1 CG CONECT HG1 1 CG CONECT HD 1 ND CONECT HZ2 1 CZ CONECT HZ1 1 CZ CONECT HT2 1 CT CONECT HT1 1 CT CONECT HH 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT END HET 193 28 HETNAM 193 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID FORMUL 193 C7 H15 N3 O3 RESIDUE 194 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 C10 CONECT C10 3 C6 O1 O2 CONECT O1 2 C10 HO1 CONECT O2 1 C10 CONECT C20 3 C5 O5 O4 CONECT O5 2 C20 HO5 CONECT O4 1 C20 CONECT O3 2 C3 C31 CONECT C31 3 O3 C34 C38 CONECT C34 3 C31 C35 N1 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C31 C37 H38 CONECT N1 3 C34 C44 HN1 CONECT C44 3 N1 O6 C51 CONECT O6 1 C44 CONECT C51 3 C44 C53 C57 CONECT C53 3 C51 C54 H53 CONECT C54 3 C53 C55 N2 CONECT C55 3 C54 C56 H55 CONECT C56 3 C55 C57 H56 CONECT C57 3 C51 C56 H57 CONECT N2 3 C54 O7 O8 CONECT O7 1 N2 CONECT O8 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT HN1 1 N1 CONECT H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 END HET 194 45 HETNAM 194 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 194 C21 H14 N2 O8 RESIDUE 195 61 CONECT C1 3 C2 C6 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O1 2 C1 C7 CONECT C7 3 O1 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 C10 O2 O3 CONECT O2 1 C13 CONECT O3 2 C13 HO3 CONECT C14 3 C9 O4 O5 CONECT O4 1 C14 CONECT O5 2 C14 HO5 CONECT N1 3 C2 C15 HN1 CONECT C15 3 N1 C16 O6 CONECT C16 3 C15 C17 C21 CONECT O6 1 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N4 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 H21 CONECT N4 3 C18 O7 O8 CONECT O7 1 N4 CONECT O8 1 N4 CONECT N2 3 C4 C22 HN2 CONECT C22 3 N2 O9 C23 CONECT O9 1 C22 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 N3 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT N3 3 C25 O10 O11 CONECT O10 1 N3 CONECT O11 1 N3 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN2 1 N2 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 END HET 195 61 HETNAM 195 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID FORMUL 195 C28 H18 N4 O11 RESIDUE 196 31 CONECT C1 3 C2 C6 O10 CONECT C2 3 C1 C3 F11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C1 H10 CONECT F11 1 C2 CONECT C12 3 C4 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C23 CONECT C16 3 C15 C17 C27 CONECT C17 3 C12 C16 H17 CONECT C20 3 C14 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O29 CONECT C23 3 C15 C22 H23 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT O29 2 C22 H29 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H29 1 O29 END HET 196 31 HETNAM 196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE FORMUL 196 C17 H10 F1 N1 O2 RESIDUE 197 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C68 CONECT C4 3 C3 C5 C71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H71A H72 CONECT C8 4 C7 C9 N11 H8 CONECT C9 3 C8 N10 O15 CONECT N10 3 C9 C16 H10 CONECT N11 3 C8 C12 H11 CONECT C12 3 N11 C13 O14 CONECT C13 4 C12 H131 H132 H133 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C17 C22 H16 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 H231 H232 CONECT C24 3 C23 C46 C50 CONECT O25 1 C22 CONECT C46 3 C24 C47 H46 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C24 C49 H50 CONECT C55 3 C48 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 C58 H57 CONECT C58 3 C57 C59 H58 CONECT C59 3 C58 C60 H59 CONECT C60 3 C55 C59 H60 CONECT C68 3 C3 O69 O70 CONECT O69 2 C68 H69 CONECT O70 1 C68 CONECT C71 3 C4 O72 H71 CONECT O72 1 C71 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H71A 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H60 1 C60 CONECT H69 1 O69 CONECT H71 1 C71 END HET 197 74 HETSYN 197 RU82197 HETNAM 197 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN- HETNAM 2 197 3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID FORMUL 197 C32 H33 N3 O6 RESIDUE 198 43 CONECT C16 3 C17 C15 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 F18 C19 CONECT F18 1 C18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C15 H20 CONECT C15 3 C16 C20 S14 CONECT S14 4 C15 O14 O15 C13 CONECT O14 1 S14 CONECT O15 1 S14 CONECT C13 4 S14 C11 H131 H132 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C10 3 C11 O10 N9 CONECT O10 1 C10 CONECT N9 3 C10 C1 HN9 CONECT C1 3 N9 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C8 C3 CONECT C8 2 C4 N8 CONECT N8 1 C8 CONECT C3 3 C2 C4 C7 CONECT C7 4 C3 F7B F7C F7A CONECT F7B 1 C7 CONECT F7C 1 C7 CONECT F7A 1 C7 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H11 1 O11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT HN9 1 N9 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 END HET 198 43 HETSYN 198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUORO HETSYN 2 198 PHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE HETNAM 198 R-BICALUTAMIDE FORMUL 198 C18 H14 F4 N2 O4 S1 RESIDUE 199 55 CONECT C01 3 C02 C09 H01 CONECT C02 3 C01 C03 C15 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 N06 C09 CONECT N06 3 C05 C07 H06 CONECT C07 3 N06 C08 H07 CONECT C08 3 C07 C09 N10 CONECT C09 3 C01 C05 C08 CONECT N10 3 C08 C17 H10 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 N30 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C02 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 N10 O18 C23 CONECT O18 1 C17 CONECT C19 3 C20 C24 H19 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H22 CONECT C23 3 C17 C22 C24 CONECT C24 3 C19 C23 H24 CONECT C25 4 C26 N30 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 C28 C31 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 N30 H291 H292 CONECT N30 3 C12 C25 C29 CONECT C31 4 N27 H311 H312 H313 CONECT H01 1 C01 CONECT H03 1 C03 CONECT H06 1 N06 CONECT H07 1 C07 CONECT H10 1 N10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 END HET 199 55 HETNAM 199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3- HETNAM 2 199 B]PYRIDIN-3-YL}NICOTINAMIDE FORMUL 199 C24 H24 N6 O1 RESIDUE 19A 37 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31 H32 H33 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 N10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C12 CONECT C9 3 C8 N10 H9 CONECT N10 3 C6 C9 HN10 CONECT C12 3 C8 N13 C17 CONECT N13 2 C12 N14 CONECT N14 3 N13 C16 HN14 CONECT C16 3 N14 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 19A 37 HETNAM 19A N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2- HETNAM 2 19A CARBOXAMIDE FORMUL 19A C16 H16 N4 O1 RESIDUE 19B 69 CONECT O25 1 C22 CONECT C22 3 O25 N24 C19 CONECT N24 3 C22 C26 HN24 CONECT C26 3 N24 C27 C28 CONECT C27 3 C26 C29 H27 CONECT C29 3 C27 C32 N31 CONECT C32 3 C29 C30 H32 CONECT C30 3 C32 C28 H30 CONECT C28 3 C26 C30 H28 CONECT N31 3 C29 C33 C34 CONECT C33 4 N31 C35 H33 H33A CONECT C35 4 C33 O37 H35 H35A CONECT O37 2 C35 C36 CONECT C36 4 O37 C34 H36 H36A CONECT C34 4 N31 C36 H34 H34A CONECT C19 3 C22 C23 C17 CONECT C23 3 C19 C20 H23 CONECT C20 3 C23 C18 H20 CONECT C18 3 C20 C21 C15 CONECT C21 4 C18 H21 H21A H21B CONECT C15 3 C18 C17 C12 CONECT C17 3 C19 C15 H17 CONECT C12 3 C15 C9 C7 CONECT C9 3 C12 C4 H9 CONECT C4 3 C9 C1 H4 CONECT C1 3 C4 C3 C2 CONECT C3 3 C1 O8 C7 CONECT O8 2 C3 N6 CONECT C7 3 C12 C3 H7 CONECT C2 3 C1 N6 C5 CONECT N6 2 O8 C2 CONECT C5 4 C2 C10 C11 H5 CONECT C10 4 C5 C13 H10 H10A CONECT C13 4 C10 N16 H13 H13A CONECT N16 3 C13 C14 HN16 CONECT C14 4 N16 C11 H14 H14A CONECT C11 4 C5 C14 H11 H11A CONECT HN24 1 N24 CONECT H27 1 C27 CONECT H32 1 C32 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H17 1 C17 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN16 1 N16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 19B 69 HETNAM 19B 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl HETNAM 2 19B -1,2-benzisoxazol-6-yl)benzamide FORMUL 19B C30 H32 N4 O3 RESIDUE 19C 32 CONECT OAA 1 CAM CONECT OAB 2 CAN HOAB CONECT OAC 2 CAP HOAC CONECT FAD 1 CAO CONECT CLA 1 CAQ CONECT CAF 3 CAI CAN HAF CONECT CAG 3 CAH CAO HAG CONECT CAH 3 CAG CAR HAH CONECT CAI 3 CAF CAS HAI CONECT CAJ 3 CAQ CAR HAJ CONECT CAK 4 CAR NAU HAK HAKA CONECT CAL 4 CAS NAU HAL1 HAL2 CONECT CAM 3 OAA CAT NAU CONECT CAN 3 OAB CAF CAP CONECT CAO 3 FAD CAG CAQ CONECT CAP 3 OAC CAN CAT CONECT CAQ 3 CLA CAJ CAO CONECT CAR 3 CAH CAJ CAK CONECT CAS 3 CAI CAL CAT CONECT CAT 3 CAM CAP CAS CONECT NAU 3 CAK CAL CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL END HET 19C 32 HETNAM 19C 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxid HETNAM 2 19C anyl)isoindol-1-one FORMUL 19C C15 H11 Cl1 F1 N1 O3 RESIDUE 19D 37 CONECT C1 3 O1A O1B C2 CONECT O1A 2 C1 H1 CONECT O1B 1 C1 CONECT C2 4 C1 C3 O6 O7 CONECT C3 4 C2 C4 F1 H2 CONECT C4 4 C3 O4 C5 H3 CONECT O4 2 C4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 H6 CONECT C6 4 C5 O6 C7 H7 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H8 CONECT O7 2 C2 C7 CONECT C8 4 C7 O8 C9 H9 CONECT O8 2 C8 H10 CONECT C9 4 C8 O9 H11 H12 CONECT O9 2 C9 H13 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H14 H15 H16 CONECT F1 1 C3 CONECT H1 1 O1A CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H6 1 N5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 O8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O9 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C11 END HET 19D 37 HETNAM 19D (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydro HETNAM 2 19D xyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octa HETNAM 3 19D ne-5-carboxylic acid FORMUL 19D C11 H16 F1 N1 O8 RESIDUE 19E 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N11 CONECT C10 3 C4 C9 C13 CONECT N11 3 C9 C12 HN11 CONECT C12 3 N11 C13 C14 CONECT C13 3 C10 C12 C18 CONECT C14 3 C12 C15 C16 CONECT C15 4 C14 H15 H15A H15B CONECT C16 3 C14 N17 H16 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 CL18 CONECT CL18 1 C18 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT HN11 1 N11 END HET 19E 31 HETNAM 19E 11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol FORMUL 19E C16 H11 Cl1 N2 O1 RESIDUE 19F 67 CONECT CAB 4 OAW H1 H2 H3 CONECT OAW 2 CAB CBC CONECT CBC 3 OAW CAN CBB CONECT CAN 3 CBC CAY H4 CONECT CBB 3 CBC OAV CAM CONECT OAV 2 CBB CAA CONECT CAA 4 OAV H5 H6 H7 CONECT CAM 3 CBB CAL H8 CONECT CAL 3 CAM CAY H9 CONECT CAY 3 CAN CAL CAR CONECT CAR 4 CAY CBA H10 H11 CONECT CBA 3 CAR NAU NAT CONECT NAU 3 CBA CBE H12 CONECT CBE 3 NAU OAE CBF CONECT OAE 1 CBE CONECT NAT 2 CBA NBI CONECT NBI 3 NAT CBF CBD CONECT CBF 3 CBE NBI CAZ CONECT CAZ 3 CBF CAC NAS CONECT CAC 4 CAZ H13 H14 H15 CONECT NAS 2 CAZ CBD CONECT CBD 3 NBI NAS CBH CONECT CBH 4 CBD CBG CAQ H16 CONECT CBG 4 CBH CAD OAF H17 CONECT CAD 4 CBG H18 H19 H20 CONECT OAF 2 CBG H21 CONECT CAQ 4 CBH CAO H22 H23 CONECT CAO 4 CAQ CAP H24 H25 CONECT CAP 4 CAO CAX H26 H27 CONECT CAX 3 CAP CAJ CAK CONECT CAJ 3 CAX CAH H28 CONECT CAH 3 CAJ CAG H29 CONECT CAG 3 CAH CAI H30 CONECT CAI 3 CAG CAK H31 CONECT CAK 3 CAX CAI H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAN CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAM CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 NAU CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CBH CONECT H17 1 CBG CONECT H18 1 CAD CONECT H19 1 CAD CONECT H20 1 CAD CONECT H21 1 OAF CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAP CONECT H27 1 CAP CONECT H28 1 CAJ CONECT H29 1 CAH CONECT H30 1 CAG CONECT H31 1 CAI CONECT H32 1 CAK END HET 19F 67 HETSYN 19F BAY60-7550 HETNAM 19F 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhe HETNAM 2 19F xan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-on HETNAM 3 19F e FORMUL 19F C27 H32 N4 O4 RESIDUE 19G 44 CONECT OAC 1 CAQ CONECT CAQ 3 OAC OAD CAW CONECT OAD 2 CAQ H1 CONECT CAW 3 CAQ S CAV CONECT S 2 CAW CAX CONECT CAX 3 S CAH CAY CONECT CAH 3 CAX CAF H2 CONECT CAF 3 CAH CAG H3 CONECT CAG 3 CAF CAI H4 CONECT CAI 3 CAG CAY H5 CONECT CAY 3 CAX CAI CAV CONECT CAV 3 CAW CAY CAN CONECT CAN 4 CAV CAL H6 H7 CONECT CAL 4 CAN CAM H8 H9 CONECT CAM 4 CAL OAO H10 H11 CONECT OAO 2 CAM CAT CONECT CAT 3 OAO CAJ CAK CONECT CAJ 3 CAT CAR H12 CONECT CAR 3 CAJ CAA CAU CONECT CAA 4 CAR H13 H14 H15 CONECT CAU 3 CAR CL CAS CONECT CL 1 CAU CONECT CAS 3 CAU CAB CAK CONECT CAB 4 CAS H16 H17 H18 CONECT CAK 3 CAT CAS H19 CONECT H1 1 OAD CONECT H2 1 CAH CONECT H3 1 CAF CONECT H4 1 CAG CONECT H5 1 CAI CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAJ CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAK END HET 19G 44 HETNAM 19G 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiop HETNAM 2 19G hene-2-carboxylic acid FORMUL 19G C20 H19 Cl1 O3 S1 RESIDUE 19H 45 CONECT OAC 2 CAQ H1 CONECT CAQ 3 OAC OAD CAW CONECT OAD 1 CAQ CONECT CAW 3 CAQ NAO CAX CONECT NAO 3 CAW CAY H2 CONECT CAY 3 NAO CAK CAZ CONECT CAK 3 CAY CAT H3 CONECT CAT 3 CAK CL2 CAG CONECT CL2 1 CAT CONECT CAG 3 CAT CAH H4 CONECT CAH 3 CAG CAZ H5 CONECT CAZ 3 CAY CAH CAX CONECT CAX 3 CAW CAZ CAN CONECT CAN 4 CAX CAL H6 H7 CONECT CAL 4 CAN CAM H8 H9 CONECT CAM 4 CAL OAP H10 H11 CONECT OAP 2 CAM CAU CONECT CAU 3 OAP CAI CAJ CONECT CAI 3 CAU CAR H12 CONECT CAR 3 CAI CAA CAV CONECT CAA 4 CAR H13 H14 H15 CONECT CAV 3 CAR CL1 CAS CONECT CL1 1 CAV CONECT CAS 3 CAV CAB CAJ CONECT CAB 4 CAS H16 H17 H18 CONECT CAJ 3 CAU CAS H19 CONECT H1 1 OAC CONECT H2 1 NAO CONECT H3 1 CAK CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAI CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAJ END HET 19H 45 HETNAM 19H 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H- HETNAM 2 19H indole-2-carboxylic acid FORMUL 19H C20 H19 Cl2 N1 O3 RESIDUE 19J 34 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H1 H2 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H11 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H10 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H9 CONECT C8 4 N6 C9 H7 H8 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H6 CONECT C10 4 N7 C11 H4 H5 CONECT C11 3 C10 O5 O4 CONECT O5 1 C11 CONECT O4 2 C11 H3 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H11 1 N3 CONECT H10 1 C6 CONECT H9 1 N6 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H6 1 N7 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H3 1 O4 END HET 19J 34 HETNAM 19J 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbon HETNAM 2 19J ylamino]ethanoylamino]ethanoic acid FORMUL 19J C11 H11 N7 O5 RESIDUE 19K 44 CONECT S 2 C2 C5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT O1 1 N5 CONECT C2 3 S C1 N1 CONECT N2 2 C8 C9 CONECT C3 3 N1 C4 C5 CONECT N3 3 C9 C10 HN3 CONECT C4 4 C3 H4 H4A H4B CONECT N4 3 C13 C14 C15 CONECT C5 3 S C3 C6 CONECT N5 3 O1 C16 O2 CONECT C6 3 C5 N6 C7 CONECT N6 2 C6 C9 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 N3 N6 CONECT C10 3 N3 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C16 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 N4 H15 H15A H15B CONECT C16 3 N5 C13 C17 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 CONECT O2 1 N5 END HET 19K 44 HETNAM 19K N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]- HETNAM 2 19K N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine FORMUL 19K C17 H18 N6 O2 S1 RESIDUE 19L 55 CONECT C 3 N N1 N2 CONECT N 3 C H1 H2 CONECT O 1 C1 CONECT C1 3 O N1 C2 CONECT N1 2 C C1 CONECT C2 3 C1 C3 N4 CONECT N2 3 C C3 H20 CONECT O1 1 C6 CONECT C3 3 C2 N2 N3 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 C6 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 H19 CONECT C6 3 O1 C4 N5 CONECT N5 3 C6 C7 H18 CONECT C7 4 N5 C9 C8 H14 CONECT C9 3 C7 O3 N6 CONECT O3 1 C9 CONECT C8 4 C7 O2 H15 H16 CONECT O2 2 C8 H17 CONECT N6 3 C9 C10 H13 CONECT C10 4 N6 C20 C11 H4 CONECT C20 3 C10 O4 O5 CONECT O4 1 C20 CONECT C11 4 C10 C12 H5 H6 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 N7 H12 CONECT C15 3 C12 C14 C16 CONECT N7 3 C13 C14 H11 CONECT C14 3 C15 N7 C19 CONECT C16 3 C15 C17 H7 CONECT C19 3 C14 C18 H10 CONECT C17 3 C16 C18 H8 CONECT C18 3 C19 C17 H9 CONECT O5 2 C20 H3 CONECT H1 1 N CONECT H2 1 N CONECT H20 1 N2 CONECT H19 1 C5 CONECT H18 1 N5 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 O2 CONECT H13 1 N6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H12 1 C13 CONECT H11 1 N7 CONECT H7 1 C16 CONECT H10 1 C19 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H3 1 O5 END HET 19L 55 HETNAM 19L (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin- HETNAM 2 19L 7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-i HETNAM 3 19L ndol-3-yl)propanoic acid FORMUL 19L C21 H20 N8 O6 RESIDUE 19M 67 CONECT C1 3 N1 N2 N3 CONECT N1 3 C1 H2 H3 CONECT O1 1 C2 CONECT C2 3 O1 N2 C3 CONECT N2 2 C1 C2 CONECT C3 3 C2 C4 N5 CONECT N3 3 C1 C4 H4 CONECT O2 1 C7 CONECT C4 3 C3 N3 N4 CONECT N4 2 C4 C5 CONECT C5 3 N4 C6 C7 CONECT N5 2 C3 C6 CONECT C6 3 C5 N5 H1 CONECT C7 3 O2 C5 N6 CONECT N6 3 C7 C8 H26 CONECT C8 4 N6 C9 H5 H6 CONECT C9 3 C8 O3 N7 CONECT O3 1 C9 CONECT N7 3 C9 C10 H25 CONECT C10 4 N7 C18 C11 H17 CONECT C18 3 C10 O4 N8 CONECT O4 1 C18 CONECT C11 4 C10 C12 H18 H19 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H24 CONECT C17 3 C12 C16 H20 CONECT C14 3 C13 C15 H23 CONECT C16 3 C17 C15 H21 CONECT C15 3 C14 C16 H22 CONECT N8 3 C18 C19 H16 CONECT C19 4 N8 C27 C20 H8 CONECT C27 3 C19 O6 O5 CONECT O6 1 C27 CONECT C20 4 C19 C21 H9 H10 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H15 CONECT C26 3 C21 C25 H11 CONECT C23 3 C22 C24 H14 CONECT C25 3 C26 C24 H12 CONECT C24 3 C23 C25 H13 CONECT O5 2 C27 H7 CONECT H2 1 N1 CONECT H3 1 N1 CONECT H4 1 N3 CONECT H1 1 C6 CONECT H26 1 N6 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H25 1 N7 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H24 1 C13 CONECT H20 1 C17 CONECT H23 1 C14 CONECT H21 1 C16 CONECT H22 1 C15 CONECT H16 1 N8 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H15 1 C22 CONECT H11 1 C26 CONECT H14 1 C23 CONECT H12 1 C25 CONECT H13 1 C24 CONECT H7 1 O5 END HET 19M 67 HETNAM 19M (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pterid HETNAM 2 19M in-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl HETNAM 3 19M ]amino]-3-phenyl-propanoic acid FORMUL 19M C27 H26 N8 O6 RESIDUE 19N 31 CONECT N1 3 C1 H1 H2 CONECT C1 3 N1 N2 N3 CONECT N2 2 C1 H3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 C6 H11 H12 CONECT C6 4 C5 N4 P H13 CONECT N4 3 C6 H14 H15 CONECT P 4 C6 O1 O3 O2 CONECT O1 2 P H17 CONECT O3 1 P CONECT O2 2 P H18 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 N4 CONECT H15 1 N4 CONECT H17 1 O1 CONECT H18 1 O2 END HET 19N 31 HETNAM 19N [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid FORMUL 19N C6 H17 N4 O3 P1 RESIDUE 19O 88 CONECT OAC 2 P1 H1 CONECT P1 4 OAC OAD OAA CAW CONECT OAD 2 P1 H2 CONECT OAA 1 P1 CONECT CAW 4 P1 CBK H3 H4 CONECT CBK 3 CAW CBM CBO CONECT CBM 3 CBK CBU CBN CONECT CBU 4 CBM CAU CBG H5 CONECT CAU 4 CBU CBV H6 H7 CONECT CBG 3 CBU CAO CBH CONECT CAO 3 CBG CBC H8 CONECT CBC 3 CAO CBQ CBD CONECT CBQ 4 CBC CAS CAY H9 CONECT CAS 4 CBQ CBR H10 H11 CONECT CAY 3 CBQ CAK CAZ CONECT CAK 3 CAY CAG H12 CONECT CAG 3 CAK CAH H13 CONECT CAH 3 CAG CAL H14 CONECT CAL 3 CAH CAZ H15 CONECT CAZ 3 CAY CAL CBR CONECT CBR 4 CAS CAZ CBD H16 CONECT CBD 3 CBC CBR CAP CONECT CAP 3 CBD CBH H17 CONECT CBH 3 CBG CAP CBV CONECT CBV 4 CAU CBH CBN H18 CONECT CBN 3 CBM CBV CBL CONECT CBL 3 CBN CAX CBP CONECT CAX 4 CBL P2 H19 H20 CONECT P2 4 CAX OAE OAF OAB CONECT OAE 2 P2 H21 CONECT OAF 1 P2 CONECT OAB 2 P2 H22 CONECT CBP 3 CBL CBO CBX CONECT CBO 3 CBK CBP CBW CONECT CBW 4 CBO CAV CBI H23 CONECT CAV 4 CBW CBX H24 H25 CONECT CBX 4 CBP CAV CBJ H26 CONECT CBJ 3 CBX CBI CAR CONECT CBI 3 CBW CBJ CAQ CONECT CAQ 3 CBI CBE H27 CONECT CBE 3 CAQ CBS CBF CONECT CBS 4 CBE CAT CBA H28 CONECT CAT 4 CBS CBT H29 H30 CONECT CBA 3 CBS CAM CBB CONECT CAM 3 CBA CAI H31 CONECT CAI 3 CAM CAJ H32 CONECT CAJ 3 CAI CAN H33 CONECT CAN 3 CAJ CBB H34 CONECT CBB 3 CBA CAN CBT CONECT CBT 4 CAT CBB CBF H35 CONECT CBF 3 CBE CBT CAR CONECT CAR 3 CBJ CBF H36 CONECT H1 1 OAC CONECT H2 1 OAD CONECT H3 1 CAW CONECT H4 1 CAW CONECT H5 1 CBU CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAO CONECT H9 1 CBQ CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAK CONECT H13 1 CAG CONECT H14 1 CAH CONECT H15 1 CAL CONECT H16 1 CBR CONECT H17 1 CAP CONECT H18 1 CBV CONECT H19 1 CAX CONECT H20 1 CAX CONECT H21 1 OAE CONECT H22 1 OAB CONECT H23 1 CBW CONECT H24 1 CAV CONECT H25 1 CAV CONECT H26 1 CBX CONECT H27 1 CAQ CONECT H28 1 CBS CONECT H29 1 CAT CONECT H30 1 CAT CONECT H31 1 CAM CONECT H32 1 CAI CONECT H33 1 CAJ CONECT H34 1 CAN CONECT H35 1 CBT CONECT H36 1 CAR END HET 19O 88 HETSYN 19O [(1R,5S,9S,16R,20R,24S,28S,35R)-tridecacyclo[22.14.1.1~ HETSYN 2 19O 5,20~.1~9,16~.1~28,35~.0~2,23~.0~4,21~.0~6,19~.0~8,17~. HETSYN 3 19O 0~10,15~.0~25,38~.0~27,36~.0~29,34~]dotetraconta-2(23), HETSYN 4 19O 3,6(19),7,10,12,14,17,21,25(38),26,29,31,33,36-pentadec HETSYN 5 19O aene-3,22-diyldimethanediyl]bis(phosphonic acid) HETNAM 19O Natrium-(5,7 ,9 ,11 ,16 ,18 ,20 ,22 )-5,7,9,11,16,18,20 HETNAM 2 19O ,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacen- HETNAM 3 19O 8,19-bisphosphate FORMUL 19O C44 H36 O6 P2 RESIDUE 19P 59 CONECT C1 3 C2 N6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 N6 C10 CONECT N6 2 C1 C5 CONECT N7 2 C4 C8 CONECT C8 3 N7 C9 H3 CONECT C9 3 C8 C10 N18 CONECT C10 3 C5 C9 N20 CONECT C11 3 C1 C12 C16 CONECT C12 3 C11 N13 H4 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 C17 CONECT C15 3 C14 C16 H5 CONECT C16 3 C11 C15 H6 CONECT C17 4 C14 H7 H8 H9 CONECT N18 3 C9 C19 C28 CONECT C19 3 N18 N20 O27 CONECT N20 3 C10 C19 C21 CONECT C21 4 N20 C22 C26 H10 CONECT C22 4 C21 C23 H11 H12 CONECT C23 4 C22 N24 H13 H14 CONECT N24 3 C23 C25 C29 CONECT C25 4 N24 C26 H15 H16 CONECT C26 4 C21 C25 H17 H18 CONECT O27 1 C19 CONECT C28 4 N18 H19 H20 H21 CONECT C29 3 N24 O30 C31 CONECT O30 1 C29 CONECT C31 4 C29 O32 C33 H22 CONECT O32 2 C31 H23 CONECT C33 4 C31 H24 H25 H26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C12 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C31 CONECT H23 1 O32 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C33 END HET 19P 59 HETNAM 19P 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl- HETNAM 2 19P 8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][ HETNAM 3 19P 1,5]naphthyridin-2-one FORMUL 19P C24 H26 N6 O3 RESIDUE 19Q 41 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 N3 H1 CONECT N3 3 C2 C5 H2 CONECT C4 3 C1 C5 N9 CONECT C5 3 N3 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H3 CONECT C8 3 C7 N9 C19 CONECT N9 2 C4 C8 CONECT C10 3 C1 N11 O12 CONECT N11 3 C10 C13 H4 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H5 CONECT C14 4 C13 H6 H7 H8 CONECT C15 4 C13 C16 C17 O18 CONECT C16 4 C15 H9 H10 H11 CONECT C17 4 C15 H12 H13 H14 CONECT O18 2 C15 H15 CONECT C19 4 C8 C20 C21 H16 CONECT C20 4 C19 C21 H17 H18 CONECT C21 4 C19 C20 H19 H20 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C7 CONECT H4 1 N11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 O18 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 END HET 19Q 41 HETNAM 19Q 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H- HETNAM 2 19Q pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19Q C15 H20 N4 O2 RESIDUE 19R 41 CONECT C1 3 C2 N4 H1 CONECT C2 3 C1 N3 C12 CONECT N3 2 C2 C6 CONECT N4 2 C1 C5 CONECT C5 3 N4 C6 N9 CONECT C6 3 N3 C5 C7 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 3 C7 O11 N13 CONECT O11 1 C10 CONECT C12 4 C2 C14 C15 H4 CONECT N13 3 C10 C16 H5 CONECT C14 4 C12 C15 H6 H7 CONECT C15 4 C12 C14 H8 H9 CONECT C16 4 N13 C17 C21 H10 CONECT C17 4 C16 C18 C19 O20 CONECT C18 4 C17 H11 H12 H13 CONECT C19 4 C17 H14 H15 H16 CONECT O20 2 C17 H17 CONECT C21 4 C16 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 C12 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 O20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 END HET 19R 41 HETNAM 19R 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H- HETNAM 2 19R pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19R C15 H20 N4 O2 RESIDUE 19S 48 CONECT N1 3 C2 C6 C23 CONECT C2 4 N1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 N1 C5 H9 H10 CONECT N7 2 C9 C12 CONECT C8 3 C9 N10 C20 CONECT C9 3 N7 C8 H11 CONECT N10 2 C8 C11 CONECT C11 3 N10 C12 C15 CONECT C12 3 N7 C11 N13 CONECT N13 3 C12 C14 H12 CONECT C14 3 N13 C15 H13 CONECT C15 3 C11 C14 C16 CONECT C16 3 C15 N17 O18 CONECT N17 3 C16 C19 H14 CONECT O18 1 C16 CONECT C19 4 N17 C23 C24 H15 CONECT C20 4 C8 C21 C22 H16 CONECT C21 4 C20 C22 H17 H18 CONECT C22 4 C20 C21 H19 H20 CONECT C23 3 N1 C19 O25 CONECT C24 4 C19 H21 H22 H23 CONECT O25 1 C23 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 N17 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C24 END HET 19S 48 HETNAM 19S 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2- HETNAM 2 19S yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 19S C18 H23 N5 O2 RESIDUE 19T 44 CONECT C2 3 N3 N7 C7 CONECT C4 3 C5 C13 N3 CONECT C5 3 C4 C6 C14 CONECT C9 3 C10 S8 CL1 CONECT O26 2 C24 H1 CONECT C24 3 O26 O25 C23 CONECT O25 1 C24 CONECT C23 4 C24 C20 H2 H3 CONECT C20 3 C23 C19 C21 CONECT C19 3 C20 C18 H4 CONECT C18 3 C19 C17 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C21 C17 H7 CONECT C17 3 C18 C22 N16 CONECT N16 3 C17 C6 H8 CONECT C6 3 C5 N16 N7 CONECT C14 4 C5 C15 H9 H10 CONECT C15 4 C14 H11 H12 H13 CONECT C13 4 C4 H14 H15 H16 CONECT N3 2 C2 C4 CONECT N7 2 C2 C6 CONECT C7 3 C2 C11 S8 CONECT C11 3 C7 C10 H17 CONECT C10 3 C9 C11 H18 CONECT S8 2 C9 C7 CONECT CL1 1 C9 CONECT H1 1 O26 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C19 CONECT H5 1 C18 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 N16 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C11 CONECT H18 1 C10 END HET 19T 44 HETNAM 19T (4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidi HETNAM 2 19T n-4-yl]amino}phenyl)acetic acid FORMUL 19T C19 H18 Cl1 N3 O2 S1 RESIDUE 19U 44 CONECT N 3 C15 HN HNA CONECT C15 4 N C14 C1 H15 CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT C1 4 C15 C17 H1 H1A CONECT C17 4 C1 H17 H17A H17B CONECT N1 3 C14 C12 C4 CONECT C12 4 N1 C7 C2 H12 CONECT C7 3 C12 O22 N23 CONECT O22 1 C7 CONECT C2 4 C12 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT HN 1 N CONECT HNA 1 N CONECT H15 1 C15 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H12 1 C12 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 19U 44 HETNAM 19U 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinami HETNAM 2 19U de FORMUL 19U C16 H22 Cl1 N3 O2 RESIDUE 19V 87 CONECT C1 4 C2 C6 N1 H1 CONECT C2 4 C1 C3 C7 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 C9 C11 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C1 C5 C8 H7 CONECT C8 4 C6 C10 H8 H9 CONECT C9 4 C4 C10 H10 H11 CONECT C10 4 C8 C9 C7 H12 CONECT C11 3 C4 O1 N2 CONECT C15 3 C16 C12 H13 CONECT C16 3 C15 C17 N4 CONECT C18 4 N3 C19 H14 H15 CONECT C20 3 C21 N5 N3 CONECT C21 3 C20 C22 H16 CONECT C24 3 C23 N5 H17 CONECT C25 4 C26 N6 H18 H19 CONECT C26 4 C25 N7 H20 H21 CONECT C28 4 C27 N6 H22 H23 CONECT C29 4 C31 C32 N7 C30 CONECT C31 4 C29 H24 H25 H26 CONECT C32 4 C29 H27 H28 H29 CONECT N7 3 C26 C29 C27 CONECT C30 4 C29 H31 H32 H33 CONECT C27 4 C28 N7 H34 H35 CONECT N6 3 C25 C28 C23 CONECT C23 3 C24 N6 C22 CONECT C22 3 C21 C23 H36 CONECT N5 2 C20 C24 CONECT N3 3 C18 C20 C17 CONECT C19 4 C18 N4 H37 H38 CONECT C17 3 C16 N3 C14 CONECT C14 3 C17 C13 H39 CONECT C13 3 C14 C12 H40 CONECT C12 3 C15 C13 H41 CONECT N4 3 C16 C19 C33 CONECT C33 3 N4 O2 N1 CONECT O2 1 C33 CONECT N1 3 C1 C33 H42 CONECT C7 4 C2 C10 H43 H44 CONECT O1 1 C11 CONECT N2 3 C11 H45 H46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C15 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C21 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C32 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C27 CONECT H35 1 C27 CONECT H36 1 C22 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H39 1 C14 CONECT H40 1 C13 CONECT H41 1 C12 CONECT H42 1 N1 CONECT H43 1 C7 CONECT H44 1 C7 CONECT H45 1 N2 CONECT H46 1 N2 END HET 19V 87 HETNAM 19V 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2 HETNAM 2 19V S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]- HETNAM 3 19V 3,4-dihydroquinoxaline-1(2H)-carboxamide FORMUL 19V C33 H45 N7 O2 RESIDUE 19W 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG OE H10 H11 CONECT OE 2 CD NZ CONECT NZ 3 OE H12 H13 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NZ CONECT H13 1 NZ CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 19W 22 HETNAM 19W 5-(aminooxy)-L-norvaline FORMUL 19W C5 H12 N2 O3 RESIDUE 19X 48 CONECT O29 1 C28 CONECT C28 3 O29 C22 N27 CONECT C22 3 C28 C21 C23 CONECT C21 3 C22 C20 H1 CONECT N27 2 C28 C26 CONECT C26 3 N27 C23 H2 CONECT C23 3 C22 C26 C24 CONECT C24 3 C23 C25 H3 CONECT C25 3 C24 C20 H4 CONECT C20 3 C21 C25 S19 CONECT S19 2 C20 C10 CONECT C10 3 S19 N11 N9 CONECT N11 2 C10 C2 CONECT C2 3 N11 C3 N1 CONECT N9 2 C10 C8 CONECT C8 3 N9 N13 C3 CONECT N13 3 C8 C17 C14 CONECT C17 4 N13 C16 H5 H6 CONECT C16 4 C17 N18 C15 H7 CONECT N18 3 C16 H8 H9 CONECT C15 4 C16 C14 H11 H12 CONECT C14 4 N13 C15 H13 H14 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 CL1 C5 CONECT CL1 1 C4 CONECT C5 3 C4 N1 C6 CONECT N1 3 C2 C5 H15 CONECT C6 4 C5 C7 H16 H17 CONECT C7 4 C6 H18 H19 H20 CONECT H1 1 C21 CONECT H2 1 C26 CONECT H3 1 C24 CONECT H4 1 C25 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H8 1 N18 CONECT H9 1 N18 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 N1 CONECT H16 1 C6 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C7 END HET 19X 48 HETNAM 19X 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H HETNAM 2 19X -pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-o HETNAM 3 19X ne FORMUL 19X C20 H19 Cl1 N6 O1 S1 RESIDUE 19Y 36 CONECT O20 1 C19 CONECT C19 3 O20 C5 H1 CONECT C5 3 C19 C1 C4 CONECT C1 3 C5 C21 N2 CONECT C21 4 C1 C22 H2 H3 CONECT C22 4 C21 H4 H5 H6 CONECT C4 3 C5 C6 C3 CONECT C6 3 C4 O17 N7 CONECT O17 2 C6 C18 CONECT C18 4 O17 H7 H8 H9 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 S10 CONECT N9 2 C8 C3 CONECT C3 3 C4 N9 N2 CONECT N2 3 C1 C3 H10 CONECT S10 2 C8 C11 CONECT C11 3 S10 C16 C12 CONECT C16 3 C11 C15 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 N13 H13 CONECT N13 2 C14 C12 CONECT C12 3 C11 N13 H14 CONECT H1 1 C19 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 N2 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C12 END HET 19Y 36 HETNAM 19Y 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2 HETNAM 2 19Y ,3-d]pyrimidine-5-carbaldehyde FORMUL 19Y C15 H14 N4 O2 S1 RESIDUE 19Z 34 CONECT N01 3 C06 C11 HN01 CONECT N02 3 C10 HN02 HN0A CONECT N03 3 C09 O20 O21 CONECT C04 3 C05 C09 H04 CONECT C05 3 C04 C06 C10 CONECT C06 3 N01 C05 C07 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 C09 H08 CONECT C09 3 N03 C04 C08 CONECT C10 3 N02 C05 O18 CONECT C11 4 N01 C12 H11 H11A CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O19 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT O18 1 C10 CONECT O19 2 C15 HO19 CONECT O20 1 N03 CONECT O21 1 N03 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H04 1 C04 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO19 1 O19 END HET 19Z 34 HETNAM 19Z 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide FORMUL 19Z C14 H13 N3 O4 RESIDUE 1A0 48 CONECT CL1 1 C4 CONECT C4 3 CL1 C5 C3 CONECT C5 3 C4 C6 N1 CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 H3 H4 H5 CONECT N1 3 C5 C2 H6 CONECT C3 3 C4 C8 C2 CONECT C8 3 C3 N13 N9 CONECT N13 3 C8 C17 C14 CONECT C17 4 N13 C16 H7 H8 CONECT C16 4 C17 N18 C15 H9 CONECT N18 3 C16 H10 H11 CONECT C15 4 C16 C14 H13 H14 CONECT C14 4 N13 C15 H15 H16 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 S19 CONECT N11 2 C10 C2 CONECT C2 3 N1 C3 N11 CONECT S19 2 C10 C20 CONECT C20 3 S19 C25 C21 CONECT C25 3 C20 N24 H17 CONECT N24 2 C25 C23 CONECT C23 3 N24 N26 C22 CONECT N26 2 C23 C27 CONECT C27 3 N26 C28 H18 CONECT C28 3 C27 N29 H19 CONECT N29 2 C28 C22 CONECT C22 3 C23 N29 C21 CONECT C21 3 C20 C22 H20 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N1 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 N18 CONECT H11 1 N18 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C25 CONECT H18 1 C27 CONECT H19 1 C28 CONECT H20 1 C21 END HET 1A0 48 HETNAM 1A0 (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsu HETNAM 2 1A0 lfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-am HETNAM 3 1A0 ine FORMUL 1A0 C19 H19 Cl1 N8 S1 RESIDUE 1A1 39 CONECT O9 1 C8 CONECT C8 3 O9 C10 N7 CONECT C10 4 C8 C12 C11 H1 CONECT C12 4 C10 C11 H2 H3 CONECT C11 4 C10 C12 H4 H5 CONECT N7 3 C8 C6 H6 CONECT C6 3 N7 N1 N5 CONECT N1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 N22 C3 CONECT N22 3 C4 C26 C23 CONECT C26 3 N22 C25 H7 CONECT C25 3 C26 N24 H8 CONECT N24 2 C25 C23 CONECT C23 3 N22 N24 H9 CONECT C3 3 C4 N13 C2 CONECT N13 2 C3 C14 CONECT C14 3 N13 S15 C16 CONECT S15 2 C14 C2 CONECT C2 3 N1 C3 S15 CONECT C16 3 C14 C21 C17 CONECT C21 3 C16 N20 H10 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H11 CONECT C18 3 C19 C17 H12 CONECT C17 3 C16 C18 H13 CONECT H1 1 C10 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 N7 CONECT H7 1 C26 CONECT H8 1 C25 CONECT H9 1 C23 CONECT H10 1 C21 CONECT H11 1 C19 CONECT H12 1 C18 CONECT H13 1 C17 END HET 1A1 39 HETNAM 1A1 N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5 HETNAM 2 1A1 ,4-d]pyrimidin-5-yl]cyclopropanecarboxamide FORMUL 1A1 C17 H13 N7 O1 S1 RESIDUE 1A2 52 CONECT C8 4 N8 C13 H81 H82 CONECT C5 3 N6 C4A N18 CONECT N6 2 C5 C7 CONECT C2 3 C1 C3 H2 CONECT C4 3 C3 C4A F9 CONECT C1 3 C2 C8A F10 CONECT C3 3 C2 C4 H3 CONECT C4A 3 C5 C4 C8A CONECT C7 4 N6 N8 C11 C15 CONECT N8 3 C8 C7 C8A CONECT C8A 3 C1 C4A N8 CONECT F9 1 C4 CONECT F10 1 C1 CONECT C11 4 C7 C12 H111 H112 CONECT C12 4 C11 N13 H121 H122 CONECT N13 3 C12 C14 C16 CONECT C14 4 N13 C15 H141 H142 CONECT C15 4 C7 C14 H151 H152 CONECT C16 3 N13 O17 C19 CONECT O17 1 C16 CONECT N18 3 C5 H181 H182 CONECT C19 3 C16 C20 C24 CONECT C20 3 C19 N21 H20 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 C25 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C19 C23 H241 H242 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C13 4 C8 H131 H132 H133 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 N18 CONECT H182 1 N18 CONECT H20 1 C20 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 1A2 52 HETNAM 1A2 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDIN HETNAM 2 1A2 E-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE FORMUL 1A2 C21 H22 F2 N6 O1 RESIDUE 1A3 37 CONECT CAH 3 CAE CAR H1 CONECT CAE 3 CAH CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAI H4 CONECT CAI 3 CAF CAR H5 CONECT CAR 3 CAH CAI CAN CONECT CAN 4 CAR SAW H6 H7 CONECT SAW 4 CAN OAB OAC NAO CONECT OAB 1 SAW CONECT OAC 1 SAW CONECT NAO 3 SAW CAS H8 CONECT CAS 3 NAO CAM CAJ CONECT CAM 3 CAS CAT H9 CONECT CAJ 3 CAS CAG H10 CONECT CAG 3 CAJ CAK H11 CONECT CAK 3 CAG CAT H12 CONECT CAT 3 CAM CAK CAU CONECT CAU 3 CAT CAL NAP CONECT CAL 3 CAU SAQ H13 CONECT SAQ 2 CAL CAV CONECT CAV 3 SAQ OAA NAP CONECT OAA 1 CAV CONECT NAP 3 CAU CAV H14 CONECT H1 1 CAH CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAI CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 NAO CONECT H9 1 CAM CONECT H10 1 CAJ CONECT H11 1 CAG CONECT H12 1 CAK CONECT H13 1 CAL CONECT H14 1 NAP END HET 1A3 37 HETNAM 1A3 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phen HETNAM 2 1A3 ylmethanesulfonamide FORMUL 1A3 C16 H14 N2 O3 S2 RESIDUE 1A4 31 CONECT CAI 3 CAD CAS H1 CONECT CAD 3 CAI CAF H2 CONECT CAF 3 CAD SAN H3 CONECT SAN 2 CAF CAS CONECT CAS 3 CAI SAN SAU CONECT SAU 4 CAS OAB OAC NAL CONECT OAB 1 SAU CONECT OAC 1 SAU CONECT NAL 3 SAU CAP H4 CONECT CAP 3 NAL CAK CAG CONECT CAK 3 CAP CAQ H5 CONECT CAG 3 CAP CAE H6 CONECT CAE 3 CAG CAH H7 CONECT CAH 3 CAE CAQ H8 CONECT CAQ 3 CAK CAH CAR CONECT CAR 3 CAQ CAJ NAM CONECT CAJ 3 CAR SAO H9 CONECT SAO 2 CAJ CAT CONECT CAT 3 SAO OAA NAM CONECT OAA 1 CAT CONECT NAM 3 CAR CAT H10 CONECT H1 1 CAI CONECT H2 1 CAD CONECT H3 1 CAF CONECT H4 1 NAL CONECT H5 1 CAK CONECT H6 1 CAG CONECT H7 1 CAE CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 NAM END HET 1A4 31 HETNAM 1A4 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophe HETNAM 2 1A4 ne-2-sulfonamide FORMUL 1A4 C13 H10 N2 O3 S3 RESIDUE 1A5 25 CONECT OAC 1 CAL CONECT CAL 3 OAC OAJ NAO CONECT OAJ 2 CAL CAH CONECT CAH 4 OAJ CAI H1 H2 CONECT CAI 4 CAH NAO H3 H4 CONECT NAO 3 CAL CAI CAN CONECT CAN 3 NAO CAF CAG CONECT CAF 3 CAN CAD H5 CONECT CAD 3 CAF CAM H6 CONECT CAM 3 CAD CAK CAE CONECT CAK 3 CAM OAB NAA CONECT OAB 1 CAK CONECT NAA 3 CAK H7 H8 CONECT CAE 3 CAM CAG H9 CONECT CAG 3 CAN CAE H10 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAF CONECT H6 1 CAD CONECT H7 1 NAA CONECT H8 1 NAA CONECT H9 1 CAE CONECT H10 1 CAG END HET 1A5 25 HETNAM 1A5 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide FORMUL 1A5 C10 H10 N2 O3 RESIDUE 1A6 27 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 3 CAA CAF NAJ CONECT CAF 3 CAM CAN H4 CONECT NAJ 2 CAM OAK CONECT OAK 2 NAJ CAN CONECT CAN 3 CAF OAK CAG CONECT CAG 4 CAN SAL H5 H6 CONECT SAL 2 CAG CAO CONECT CAO 3 SAL NAH NAQ CONECT NAH 2 CAO NAI CONECT NAI 2 NAH CAP CONECT CAP 3 NAI NAQ CAD CONECT NAQ 3 CAO CAP CAE CONECT CAE 3 NAQ CAC H7 CONECT CAC 3 CAE CAB H8 CONECT CAB 3 CAC CAD H9 CONECT CAD 3 CAP CAB H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 CAE CONECT H8 1 CAC CONECT H9 1 CAB CONECT H10 1 CAD END HET 1A6 27 HETNAM 1A6 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]tr HETNAM 2 1A6 iazolo[4,3-a]pyridine FORMUL 1A6 C11 H10 N4 O1 S1 RESIDUE 1A7 19 CONECT FAB 1 CAJ CONECT CAJ 3 FAB CAE CAL CONECT CAE 3 CAJ CAC H1 CONECT CAC 3 CAE CAD H2 CONECT CAD 3 CAC CAF H3 CONECT CAF 3 CAD CAL H4 CONECT CAL 3 CAJ CAF CAK CONECT CAK 3 CAL CAG NAH CONECT CAG 3 CAK SAI H5 CONECT SAI 2 CAG CAM CONECT CAM 3 SAI OAA NAH CONECT OAA 1 CAM CONECT NAH 3 CAK CAM H6 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 NAH END HET 1A7 19 HETNAM 1A7 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one FORMUL 1A7 C9 H6 F1 N1 O1 S1 RESIDUE 1A8 44 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 4 CAA CAN H4 H5 CONECT CAN 4 CAM CAT H6 H7 CONECT CAT 3 CAN OAB NAO CONECT OAB 1 CAT CONECT NAO 3 CAT CAU H8 CONECT CAU 3 NAO CAJ CAK CONECT CAJ 3 CAU CAV H9 CONECT CAK 3 CAU CAW H10 CONECT CAW 3 CAK CAX CAL CONECT CAX 3 CAW CAI NAQ CONECT CAI 3 CAX SAS H11 CONECT SAS 2 CAI CAZ CONECT CAZ 3 SAS OAC NAQ CONECT OAC 1 CAZ CONECT NAQ 3 CAX CAZ H17 CONECT CAL 3 CAW CAV H12 CONECT CAV 3 CAJ CAL NAP CONECT NAP 3 CAV SBA H13 CONECT SBA 4 NAP OAD OAE CAY CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT CAY 3 SBA SAR CAH CONECT SAR 2 CAY CAG CONECT CAG 3 SAR CAF H14 CONECT CAF 3 CAG CAH H15 CONECT CAH 3 CAY CAF H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 NAO CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAI CONECT H12 1 CAL CONECT H13 1 NAP CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAH CONECT H17 1 NAQ END HET 1A8 44 HETNAM 1A8 N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen- HETNAM 2 1A8 2-ylsulfonyl)amino]phenyl}butanamide FORMUL 1A8 C17 H17 N3 O4 S3 RESIDUE 1A9 57 CONECT CAP 4 CAM CBE H1 H2 CONECT CAM 4 CAP CAL H3 H4 CONECT CAL 4 CAM CAN H5 H6 CONECT CAN 4 CAL CAQ H7 H23 CONECT CAQ 4 CAN CBE H8 H24 CONECT CBE 4 CAP CAQ CAR H9 CONECT CAR 4 CBE CAO H10 H11 CONECT CAO 4 CAR CAX H12 H13 CONECT CAX 3 CAO OAA NAS CONECT OAA 1 CAX CONECT NAS 3 CAX CAY H14 CONECT CAY 3 NAS CAI CAJ CONECT CAI 3 CAY CAZ H15 CONECT CAJ 3 CAY CBA H16 CONECT CBA 3 CAJ CBB CAK CONECT CBB 3 CBA CAH NAU CONECT CAH 3 CBB SAW H17 CONECT SAW 2 CAH CBD CONECT CBD 3 SAW OAB NAU CONECT OAB 1 CBD CONECT NAU 3 CBB CBD H25 CONECT CAK 3 CBA CAZ H18 CONECT CAZ 3 CAI CAK NAT CONECT NAT 3 CAZ SBF H19 CONECT SBF 4 NAT OAC OAD CBC CONECT OAC 1 SBF CONECT OAD 1 SBF CONECT CBC 3 SBF SAV CAG CONECT SAV 2 CBC CAF CONECT CAF 3 SAV CAE H20 CONECT CAE 3 CAF CAG H21 CONECT CAG 3 CBC CAE H22 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAN CONECT H8 1 CAQ CONECT H9 1 CBE CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 NAS CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAH CONECT H18 1 CAK CONECT H19 1 NAT CONECT H20 1 CAF CONECT H21 1 CAE CONECT H22 1 CAG CONECT H23 1 CAN CONECT H24 1 CAQ CONECT H25 1 NAU END HET 1A9 57 HETNAM 1A9 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)- HETNAM 2 1A9 5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide FORMUL 1A9 C22 H25 N3 O4 S3 RESIDUE 1AA 61 CONECT O1 1 C1 CONECT C1 3 O1 N4 N2 CONECT N4 2 C1 C9' CONECT C9' 3 N4 N3 C8' CONECT N3 3 C9' HN31 HN32 CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' N2 H7' CONECT N2 3 C1 C7' C2 CONECT C2 4 N2 O2' C3 H2 CONECT O2' 2 C2 C5 CONECT C3 4 C2 O4' C4 H3 CONECT O4' 2 C3 H4' CONECT C4 4 C3 O3' C5 H4 CONECT O3' 2 C4 H6 CONECT C5 4 O2' C4 C6 H5 CONECT C6 4 C5 O2 H61 H62 CONECT O2 2 C6 P1 CONECT P1 4 O2 O1' O9 O3 CONECT O1' 1 P1 CONECT O9 2 P1 HO9 CONECT O3 2 P1 P2 CONECT P2 4 O3 O8 O7 O4 CONECT O8 1 P2 CONECT O7 2 P2 HO7 CONECT O4 2 P2 C7 CONECT C7 4 O4 C8 H71 H72 CONECT C8 4 C7 O5 H81 H82 CONECT O5 2 C8 C9 CONECT C9 3 O5 O6 C1' CONECT O6 1 C9 CONECT C1' 3 C9 C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C3' 3 C2' C4' H3' CONECT C4' 3 C3' C5' H1 CONECT C5' 3 C4' C6' H5' CONECT C6' 3 C1' C5' N1 CONECT N1 3 C6' HN11 HN12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4' 1 O4' CONECT H4 1 C4 CONECT H6 1 O3' CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO9 1 O9 CONECT HO7 1 O7 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H1 1 C4' CONECT H5' 1 C5' CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 1AA 61 HETNAM 1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHO HETNAM 2 1AA SPHINATO}OXY)PHOSPHINATO]CYTIDINE FORMUL 1AA C18 H24 N4 O13 P2 RESIDUE 1AB 20 CONECT O4 2 C4 HO4 CONECT C4 4 O4 C3 C5 H4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N1 H21 H22 CONECT N1 3 C2 C5 HN1 CONECT C5 4 C4 N1 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1AB 20 HETNAM 1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL FORMUL 1AB C5 H11 N1 O3 RESIDUE 1AC 14 CONECT CB 4 CG CA HB1 HB2 CONECT CG 4 CB CA HG1 HG2 CONECT CA 4 CB CG C N CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET 1AC 14 HETNAM 1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID FORMUL 1AC C4 H7 N O2 RESIDUE 1AD 44 CONECT C2 4 C5 C6 N1 H2 CONECT C3 4 C7 C8 N1 H3 CONECT C4 3 C9 N1 O10 CONECT C5 4 C2 C7 H51 H52 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 H71 H72 CONECT C8 4 C3 N12 H81 H82 CONECT C9 4 C4 C13 N14 H9 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 C15 CONECT N12 3 C8 H121 H122 CONECT C13 4 C9 C16 C17 H13 CONECT N14 3 C9 H141 H142 CONECT C15 4 C11 H151 H152 H153 CONECT C16 4 C13 C18 H161 H162 CONECT C17 4 C13 C19 H171 H172 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C17 C18 H191 H192 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H141 1 N14 CONECT H142 1 N14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 1AD 44 HETNAM 1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLI HETNAM 2 1AD DIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL 1AD C15 H25 N3 O RESIDUE 1AE 24 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 O5 C6 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O7 H62 CONECT O7 2 C6 P CONECT P 4 O7 O8 O9 O10 CONECT O8 2 P HO8 CONECT O9 1 P CONECT O10 2 P HO10 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO5 1 O5 CONECT H62 1 C6 CONECT HO10 1 O10 CONECT HO8 1 O8 END HET 1AE 24 HETSYN 1AE 2,3-DIKETOHEXANE 1-PHOSPHATE HETNAM 1AE (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE FORMUL 1AE C6 H11 O6 P1 RESIDUE 1AF 69 CONECT C1 4 C2 C5 H34 H35 CONECT C2 4 C1 C3 H37 H36 CONECT C3 4 C2 C4 H39 H38 CONECT C4 4 C3 C5 H41 H40 CONECT C5 4 C1 C4 N6 H42 CONECT N6 3 C5 C7 H43 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H44 H45 CONECT C9 3 C7 C12 C10 CONECT C12 3 C9 C13 H48 CONECT C13 3 C12 C14 H49 CONECT C10 3 C9 C11 H46 CONECT C11 3 C10 C14 H47 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 C17 C16 CONECT C17 3 C15 O18 H51 CONECT O18 2 C17 C19 CONECT C16 3 C15 C19 H50 CONECT C19 3 O18 C16 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 C24 H54 CONECT C24 3 C23 C25 H55 CONECT C21 3 C20 C22 H52 CONECT C22 3 C21 C25 H53 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H56 H57 CONECT N28 3 C26 C29 H58 CONECT C29 4 N28 C30 C33 H59 CONECT C30 4 C29 C31 H60 H61 CONECT C31 4 C30 C32 H62 H63 CONECT C32 4 C31 C33 H64 H65 CONECT C33 4 C29 C32 H67 H66 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H37 1 C2 CONECT H36 1 C2 CONECT H39 1 C3 CONECT H38 1 C3 CONECT H41 1 C4 CONECT H40 1 C4 CONECT H42 1 C5 CONECT H43 1 N6 CONECT H7 1 C7 CONECT H44 1 N8 CONECT H45 1 N8 CONECT H48 1 C12 CONECT H49 1 C13 CONECT H46 1 C10 CONECT H47 1 C11 CONECT H51 1 C17 CONECT H50 1 C16 CONECT H54 1 C23 CONECT H55 1 C24 CONECT H52 1 C21 CONECT H53 1 C22 CONECT H26 1 C26 CONECT H56 1 N27 CONECT H57 1 N27 CONECT H58 1 N28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT H61 1 C30 CONECT H62 1 C31 CONECT H63 1 C31 CONECT H64 1 C32 CONECT H65 1 C32 CONECT H67 1 C33 CONECT H66 1 C33 END HET 1AF 69 HETNAM 1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL 1AF C28 H36 N4 O1 RESIDUE 1AG 65 CONECT C01 3 O01 C02 O03 CONECT O01 2 C01 C21 CONECT C02 4 C01 C03 H02 H02A CONECT C03 4 C02 C04 H03 H03A CONECT O03 1 C01 CONECT C04 4 C03 C05 H04 H04A CONECT C05 3 C04 C06 H05 CONECT C06 3 C05 C07 H06 CONECT C07 4 C06 C08 H07 H07A CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 C10 H09 CONECT C10 4 C09 C11 H10 H10A CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 H20 H20A H20B CONECT C21 4 O01 C22 H21 H21A CONECT C22 4 C21 C23 O26 H22 CONECT C23 4 C22 O27 H23 H38 CONECT O26 2 C22 HO26 CONECT O27 2 C23 H37 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT H03 1 C03 CONECT H03A 1 C03 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO26 1 O26 CONECT H37 1 O27 CONECT H38 1 C23 END HET 1AG 65 HETNAM 1AG (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,1 HETNAM 2 1AG 4-tetraenoate FORMUL 1AG C23 H38 O4 RESIDUE 1AH 86 CONECT C23 3 C24 C28 C22 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C33 3 C34 C38 C32 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 BR CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C32 4 C33 N24 H321 H322 CONECT C7 4 O8 H7C1 H7C2 H7C3 CONECT C4 4 C1 N24 H4C1 H4C2 CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 H221 H222 CONECT O6 2 C1 H6 CONECT O8 2 C7 C30 CONECT C10 3 O11 N12 C1 CONECT O11 1 C10 CONECT N12 3 C10 C51 H12 CONECT C51 4 N12 C52 C59 H51 CONECT C52 3 C51 C57 C53 CONECT C57 3 C52 C56 C58 CONECT C53 3 C52 C54 H53 CONECT C54 3 C53 C55 H54 CONECT C55 3 C54 C56 H55 CONECT C59 4 C51 O60 C58 H59 CONECT O60 2 C59 H60 CONECT C30 3 O3 N1 O8 CONECT C56 3 C57 C55 H56 CONECT C58 4 C57 C59 H581 H582 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 C86 CONECT C43 4 C42 H431 H432 H433 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 C41 O46 N47 CONECT N24 3 C32 C4 N47 CONECT O46 1 C45 CONECT N47 3 C45 N24 H47 CONECT BR 1 C36 CONECT C86 4 C42 H861 H862 H863 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H1 1 N1 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H59 1 C59 CONECT H60 1 O60 CONECT H56 1 C56 CONECT H581 1 C58 CONECT H582 1 C58 CONECT H41 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H47 1 N47 CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 END HET 1AH 86 HETNAM 1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL 1AH C34 H41 Br1 N4 O6 RESIDUE 1AI 48 CONECT C11 4 C12 N10 H1 H2 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C16 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C12 C16 H6 CONECT C18 4 C13 H7 H8 H9 CONECT C19 4 C20 N9 H10 H11 CONECT C2 3 C3 C7 N1 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C20 C24 H15 CONECT C26 4 C21 H16 H17 H18 CONECT C3 3 C2 N10 N4 CONECT C5 3 C6 N4 H19 CONECT C6 3 C5 N1 H20 CONECT C7 3 C2 N9 O8 CONECT N1 2 C2 C6 CONECT N10 3 C11 C3 H21 CONECT N4 2 C3 C5 CONECT N9 3 C19 C7 H22 CONECT O8 1 C7 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 N10 CONECT H22 1 N9 END HET 1AI 48 HETNAM 1AI ~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methyl HETNAM 2 1AI amino]pyrazine-2-carboxamide FORMUL 1AI C21 H22 N4 O1 RESIDUE 1AJ 27 CONECT CAH 4 CAG NAO H1 H9 CONECT CAG 4 CAH CAN H2 H10 CONECT CAN 3 CAG SAK CAM CONECT SAK 2 CAN CAC CONECT CAC 3 SAK CAD H3 CONECT CAD 3 CAC CAM H4 CONECT CAM 3 CAN CAD CAI CONECT CAI 4 CAM NAO H5 H11 CONECT NAO 3 CAH CAI CAL CONECT CAL 3 NAO OAA NAP CONECT OAA 1 CAL CONECT NAP 3 CAL CAE CAF CONECT CAE 3 NAP CAB H6 CONECT CAB 3 CAE NAJ H7 CONECT NAJ 2 CAB CAF CONECT CAF 3 NAP NAJ H8 CONECT H1 1 CAH CONECT H2 1 CAG CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAI CONECT H6 1 CAE CONECT H7 1 CAB CONECT H8 1 CAF CONECT H9 1 CAH CONECT H10 1 CAG CONECT H11 1 CAI END HET 1AJ 27 HETNAM 1AJ 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1- HETNAM 2 1AJ yl)methanone FORMUL 1AJ C11 H11 N3 O1 S1 RESIDUE 1AK 53 CONECT CL1 1 C06 CONECT C01 3 C02 C06 H01 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 C06 N08 CONECT C06 3 CL1 C01 C05 CONECT N08 3 C05 C09 C12 CONECT C09 3 N08 N10 C28 CONECT N10 2 C09 N11 CONECT N11 2 N10 C12 CONECT C12 3 N08 N11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 O27 CONECT N16 2 C15 N17 CONECT N17 2 N16 C18 CONECT C18 3 N17 C19 O27 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT O27 2 C15 C18 CONECT C28 3 C09 C29 N33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 S34 CONECT C32 3 C31 N33 H32 CONECT N33 2 C28 C32 CONECT S34 4 C31 O35 O36 C37 CONECT O35 1 S34 CONECT O36 1 S34 CONECT C37 4 S34 H37 H37A H37B CONECT H01 1 C01 CONECT H02 1 C02 CONECT H03 1 C03 CONECT H04 1 C04 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H37B 1 C37 END HET 1AK 53 HETNAM 1AK 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)py HETNAM 2 1AK ridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadia HETNAM 3 1AK zol-2-yl}benzonitrile FORMUL 1AK C25 H16 Cl1 N7 O3 S1 RESIDUE 1AL 19 CONECT C1 3 O2 N3 N4 CONECT O2 1 C1 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C1 C8 HN4 CONECT C5 3 O6 O7 C8 CONECT O6 1 C5 CONECT O7 1 C5 CONECT C8 4 N4 C5 N12 H8 CONECT C9 3 O10 N11 N12 CONECT O10 1 C9 CONECT N11 3 C9 H111 H112 CONECT N12 3 C8 C9 H12 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H111 1 N11 CONECT H112 1 N11 CONECT H12 1 N12 END HET 1AL 19 HETSYN 1AL DIUREIDO-ACETATE HETNAM 1AL ALLANTOATE ION FORMUL 1AL C4 H7 N4 O4 1- RESIDUE 1AM 54 CONECT C01 3 N02 C06 H1 CONECT N02 2 C01 C03 CONECT C03 3 N02 C04 H2 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H3 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H4 H5 CONECT C09 4 C08 N10 H6 H7 CONECT N10 3 C09 C11 H8 CONECT C11 4 N10 C12 H10 H11 CONECT C12 4 N07 C11 H12 H13 CONECT N13 3 C04 C14 H14 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 N21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H15 CONECT N21 3 C18 C22 C25 CONECT C22 3 N21 C23 O30 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 C29 CONECT C25 4 N21 C24 H16 H17 CONECT C26 3 C23 C27 H18 CONECT C27 3 C26 C28 O31 CONECT C28 3 C27 C29 H19 CONECT C29 3 C24 C28 H20 CONECT O30 1 C22 CONECT O31 2 C27 C32 CONECT C32 4 O31 H21 H22 H23 CONECT H1 1 C01 CONECT H2 1 C03 CONECT H3 1 C06 CONECT H4 1 C08 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 N10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 N13 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C32 END HET 1AM 54 HETNAM 1AM 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-( HETNAM 2 1AM piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide FORMUL 1AM C22 H22 N6 O3 S1 RESIDUE 1AN 14 CONECT C4 3 C5 C3 HC4 CONECT C5 3 C4 C6 HC5 CONECT C3 3 C4 C2 HC3 CONECT C6 3 C5 C1 HC6 CONECT C2 3 C3 C1 F2 CONECT C1 3 C6 C2 N CONECT N 3 C1 HN1 HN2 CONECT F2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HN1 1 N CONECT HN2 1 N END HET 1AN 14 HETNAM 1AN 2-FLUOROANILINE FORMUL 1AN C6 H6 F1 N1 RESIDUE 1AO 49 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N13 CONECT C05 3 C04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 C08 C12 CONECT C08 4 N07 C09 H5 H6 CONECT C09 4 C08 N10 H7 H8 CONECT N10 3 C09 C11 H9 CONECT C11 4 N10 C12 H11 H12 CONECT C12 4 N07 C11 H13 H14 CONECT N13 3 C04 C14 H15 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 3 C14 N17 C20 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 N21 CONECT S19 2 C18 C20 CONECT C20 3 C16 S19 H16 CONECT N21 3 C18 N22 C29 CONECT N22 2 N21 C23 CONECT C23 3 N22 C24 H17 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 H21 CONECT C29 3 N21 C24 C28 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 N10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 N13 CONECT H16 1 C20 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C28 END HET 1AO 49 HETNAM 1AO 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-th HETNAM 2 1AO iazole-4-carboxamide FORMUL 1AO C21 H20 N6 O1 S1 RESIDUE 1AP 38 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 N9 N7 H81 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 HN61 HN62 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1P CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H52 H51 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H11 CONECT C2' 4 C1' C3' H21 H22 CONECT C3' 4 C4' C2' O3' H31 CONECT O3' 2 C3' HO31 CONECT OP3 2 P H3P CONECT H81 1 C8 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1P 1 OP1 CONECT H52 1 C5' CONECT H51 1 C5' CONECT H4 1 C4' CONECT H11 1 C1' CONECT H21 1 C2' CONECT H22 1 C2' CONECT H31 1 C3' CONECT HO31 1 O3' CONECT H3P 1 OP3 END HET 1AP 38 HETNAM 1AP 2,6-DIAMINOPURINE NUCLEOTIDE FORMUL 1AP C10 H15 N6 O6 P1 RESIDUE 1AQ 88 CONECT N40 3 C41 C37 H34 CONECT C41 4 N40 H36 H37 H38 CONECT C37 4 N40 C39 C35 H30 CONECT C39 4 C37 H31 H32 H33 CONECT C35 3 C37 O36 N34 CONECT O36 1 C35 CONECT C30 3 O31 C32 N10 CONECT O31 1 C30 CONECT C32 4 C30 N34 C42 H28 CONECT N34 3 C35 C32 H29 CONECT C42 4 C32 C43 C49 H39 CONECT C43 4 C42 C44 H40 H41 CONECT C44 4 C43 C45 H42 H43 CONECT C45 4 C44 F46 F47 C48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT C48 4 C45 C49 H44 H45 CONECT C49 4 C42 C48 H46 H47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O3 H4 H5 CONECT O3 2 C2 C4 CONECT C4 4 O3 C6 C15 H6 CONECT C6 4 C4 C7 H7 H8 CONECT C7 4 C6 C9 N14 H9 CONECT C9 4 C7 N10 H10 H11 CONECT N10 3 C30 C9 C11 CONECT C11 4 N10 C13 C16 H12 CONECT C13 4 C11 N14 H13 H14 CONECT N14 3 C7 C13 C15 CONECT C15 4 C4 N14 H16 H17 CONECT C16 3 C11 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 4 N18 C21 C29 H19 CONECT C21 4 C19 C22 H20 H21 CONECT C22 4 C21 O23 H22 H23 CONECT O23 2 C22 C24 CONECT C24 3 O23 C25 C29 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 H25 CONECT C27 3 C26 C28 H26 CONECT C28 3 C27 C29 H27 CONECT C29 3 C19 C24 C28 CONECT H34 1 N40 CONECT H36 1 C41 CONECT H37 1 C41 CONECT H38 1 C41 CONECT H30 1 C37 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H28 1 C32 CONECT H29 1 N34 CONECT H39 1 C42 CONECT H40 1 C43 CONECT H41 1 C43 CONECT H42 1 C44 CONECT H43 1 C44 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 C49 CONECT H47 1 C49 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 N18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C28 END HET 1AQ 88 HETNAM 1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-me HETNAM 2 1AQ thyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chro HETNAM 3 1AQ men-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-car HETNAM 4 1AQ boxamide FORMUL 1AQ C31 H45 F2 N5 O5 RESIDUE 1AR 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 O3 CC3 C4 CONECT O3 2 C3 HO3 CONECT CC3 4 C3 HM31 HM32 HM33 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT HM31 1 CC3 CONECT HM32 1 CC3 CONECT HM33 1 CC3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1AR 30 HETNAM 1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOP HETNAM 2 1AR YRANOSE FORMUL 1AR C9 H16 O5 RESIDUE 1AS 77 CONECT O22 2 C23 C1 CONECT C21 4 C16 H1 H2 H3 CONECT C23 4 O22 H4 H5 H6 CONECT C25 4 C6 C26 H7 H8 CONECT C28 4 C27 H9 H10 H11 CONECT C32 4 C33 O30 H12 H13 CONECT C38 3 C31 C39 C43 CONECT C35 3 C34 O36 O37 CONECT C34 3 C35 C33 H14 CONECT C33 3 C32 C34 H15 CONECT C17 3 C16 C18 H16 CONECT C16 4 C21 C17 O15 C20 CONECT C12 3 C13 C11 O15 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C9 O30 CONECT C18 3 C17 C13 H17 CONECT C5 3 C4 C6 C10 CONECT C4 3 C5 C3 O7 CONECT C3 3 C4 C2 H18 CONECT C6 3 C25 C5 C1 CONECT C2 3 C3 C1 O24 CONECT C1 3 O22 C6 C2 CONECT O7 2 C4 C8 CONECT C8 3 O7 C9 C11 CONECT C9 3 C14 C8 C10 CONECT C10 3 C5 C9 O19 CONECT C11 3 C12 C8 H19 CONECT O15 2 C16 C12 CONECT O19 1 C10 CONECT C20 4 C16 H20 H21 H22 CONECT O24 2 C2 C31 CONECT C26 3 C25 C27 H23 CONECT C27 3 C28 C26 C29 CONECT C29 4 C27 H24 H25 H26 CONECT O30 2 C32 C14 CONECT C31 4 C38 O24 H27 H28 CONECT O36 1 C35 CONECT O37 2 C35 H29 CONECT C39 3 C38 C40 H30 CONECT C40 3 C39 C41 H31 CONECT C41 3 C40 C42 F44 CONECT C42 3 C41 C43 H32 CONECT C43 3 C38 C42 H33 CONECT F44 1 C41 CONECT H1 1 C21 CONECT H2 1 C21 CONECT H3 1 C21 CONECT H4 1 C23 CONECT H5 1 C23 CONECT H6 1 C23 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C34 CONECT H15 1 C33 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C3 CONECT H19 1 C11 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C26 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C31 CONECT H28 1 C31 CONECT H29 1 O37 CONECT H30 1 C39 CONECT H31 1 C40 CONECT H32 1 C42 CONECT H33 1 C43 END HET 1AS 77 HETNAM 1AS (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dim HETNAM 2 1AS ethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2 HETNAM 3 1AS -b]xanthen-5-yl]oxybut-2-enoic acid FORMUL 1AS C35 H33 F1 O8 RESIDUE 1AT 74 CONECT C5N 4 C4N H1 H2 C7 CONECT C4N 4 C5N C3N H4 H5 CONECT C3N 4 C4N C2N H6 H7 CONECT C2N 4 C3N C1N H8 H9 CONECT C1N 3 C2N O1N O6 CONECT O1N 1 C1N CONECT O6 2 C1N C6 CONECT C6 4 O6 C5 H10 H11 CONECT C5 4 C6 C4 O5 H12 CONECT C4 4 C5 C3 O4 H13 CONECT C3 4 C4 C2 O3 H14 CONECT C2 4 C3 C1 O2 H15 CONECT C1 4 C2 O5 O1 H16 CONECT O5 2 C5 C1 CONECT O1 2 C1 C2' CONECT C2' 4 O1 C3' O2' C1' CONECT C3' 4 C2' C4' O3' H17 CONECT C4' 4 C3' C5' O4' H18 CONECT C5' 4 C4' O2' C6' H19 CONECT O2' 2 C2' C5' CONECT C6' 4 C5' O6' H20 H21 CONECT O6' 2 C6' H22 CONECT O4' 2 C4' H23 CONECT O3' 2 C3' H24 CONECT C1' 4 C2' O1' H25 H26 CONECT O1' 2 C1' H27 CONECT O2 2 C2 H28 CONECT O3 2 C3 H29 CONECT O4 2 C4 H30 CONECT H1 1 C5N CONECT H2 1 C5N CONECT H4 1 C4N CONECT H5 1 C4N CONECT H6 1 C3N CONECT H7 1 C3N CONECT H8 1 C2N CONECT H9 1 C2N CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C4 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C3' CONECT H18 1 C4' CONECT H19 1 C5' CONECT H20 1 C6' CONECT H21 1 C6' CONECT H22 1 O6' CONECT H23 1 O4' CONECT H24 1 O3' CONECT H25 1 C1' CONECT H26 1 C1' CONECT H27 1 O1' CONECT H28 1 O2 CONECT H29 1 O3 CONECT H30 1 O4 CONECT C7 4 C5N C8 H3 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 H38 H39 H40 CONECT H3 1 C7 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 END HET 1AT 74 HETNAM 1AT beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyrano HETNAM 2 1AT side FORMUL 1AT C22 H40 O12 RESIDUE 1AU 55 CONECT CBB 3 CAO CBA CAX CONECT CAO 3 CBB CAG HAO CONECT CAG 3 CAO CAF HAG CONECT CAF 3 CAG CAM HAF CONECT CAM 3 CAF CBA HAM CONECT CBA 3 CBB CAM CAN CONECT CAN 3 CBA CAI HAN CONECT CAI 3 CAN CAL HAI CONECT CAL 3 CAI CAX HAL CONECT CAX 3 CBB CAL NAS CONECT NAS 3 CAX CAU HNAS CONECT CAU 3 NAS OAE NAT CONECT OAE 1 CAU CONECT NAT 3 CAU CAZ HNAT CONECT CAZ 3 NAT CAQ NBC CONECT CAQ 3 CAZ CAY HAQ CONECT CAY 3 CAQ CBD NAR CONECT CBD 4 CAY CAB CAC CAA CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT CAA 4 CBD HAA HAAA HAAB CONECT NAR 2 CAY NBC CONECT NBC 3 CAZ NAR CAW CONECT CAW 3 NBC CAP CAK CONECT CAP 3 CAW CAV HAP CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAP CAJ NAD CONECT NAD 3 CAV HNAD HNAA CONECT HAO 1 CAO CONECT HAG 1 CAG CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HAQ 1 CAQ CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET 1AU 55 HETSYN 1AU 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-n HETSYN 2 1AU aphthalen-1-yl-urea HETNAM 1AU 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-na HETNAM 2 1AU phthalen-1-ylurea FORMUL 1AU C24 H25 N5 O1 RESIDUE 1AV 30 CONECT N7 3 C6 H1 H2 CONECT C6 3 N7 N1 N5 CONECT N1 2 C6 C2 CONECT N5 2 C6 C4 CONECT C4 3 N5 N8 C3 CONECT N8 3 C4 C12 C9 CONECT C12 3 N8 C11 H3 CONECT C11 3 C12 N10 H4 CONECT N10 2 C11 C9 CONECT C9 3 N8 N10 H5 CONECT C3 3 C4 N13 C2 CONECT N13 2 C3 C14 CONECT C14 3 N13 S15 C16 CONECT S15 2 C14 C2 CONECT C2 3 N1 C3 S15 CONECT C16 3 C14 C21 C17 CONECT C21 3 C16 N20 H6 CONECT N20 2 C21 C19 CONECT C19 3 N20 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C16 C18 H9 CONECT H1 1 N7 CONECT H2 1 N7 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C9 CONECT H6 1 C21 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C17 END HET 1AV 30 HETNAM 1AV 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4- HETNAM 2 1AV d]pyrimidin-5-amine FORMUL 1AV C13 H9 N7 S1 RESIDUE 1AW 49 CONECT CBB 3 CBA CAX HBB CONECT CBA 3 CBB CAN HBA CONECT CAN 3 CBA CAI HAN CONECT CAI 3 CAN CAL HAI CONECT CAL 3 CAI CAX HAL CONECT CAX 3 CBB CAL NAS CONECT NAS 3 CAX CAU HNAS CONECT CAU 3 NAS OAE NAT CONECT OAE 1 CAU CONECT NAT 3 CAU CAZ HNAT CONECT CAZ 3 NAT CAQ NBC CONECT CAQ 3 CAZ CAY HAQ CONECT CAY 3 CAQ CBD NAR CONECT CBD 4 CAY CAB CAC CAA CONECT CAB 4 CBD HAB HABA HABB CONECT CAC 4 CBD HAC HACA HACB CONECT CAA 4 CBD HAA HAAA HAAB CONECT NAR 2 CAY NBC CONECT NBC 3 CAZ NAR CAW CONECT CAW 3 NBC CAP CAK CONECT CAP 3 CAW CAV HAP CONECT CAK 3 CAW CAH HAK CONECT CAH 3 CAK CAJ HAH CONECT CAJ 3 CAH CAV HAJ CONECT CAV 3 CAP CAJ NAD CONECT NAD 3 CAV HNAD HNAA CONECT HBB 1 CBB CONECT HBA 1 CBA CONECT HAN 1 CAN CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HNAS 1 NAS CONECT HNAT 1 NAT CONECT HAQ 1 CAQ CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAJ 1 CAJ CONECT HNAD 1 NAD CONECT HNAA 1 NAD END HET 1AW 49 HETSYN 1AW 1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-p HETSYN 2 1AW henyl-urea HETNAM 1AW 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-ph HETNAM 2 1AW enylurea FORMUL 1AW C20 H23 N5 O1 RESIDUE 1AX 25 CONECT OAA 2 CAE H1 CONECT CAE 4 OAA CAJ H2 H3 CONECT CAJ 4 CAE OAC CAG H4 CONECT OAC 2 CAJ H5 CONECT CAG 4 CAJ OAI H6 H7 CONECT OAI 2 CAG CAH CONECT CAH 4 OAI CAK H8 H9 CONECT CAK 4 CAH OAD CAF H10 CONECT OAD 2 CAK H11 CONECT CAF 4 CAK OAB H12 H13 CONECT OAB 2 CAF H14 CONECT H1 1 OAA CONECT H2 1 CAE CONECT H3 1 CAE CONECT H4 1 CAJ CONECT H5 1 OAC CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAK CONECT H11 1 OAD CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 OAB END HET 1AX 25 HETNAM 1AX (2R,2'R)-3,3'-oxydipropane-1,2-diol FORMUL 1AX C6 H14 O5 RESIDUE 1AY 64 CONECT C3 3 C5 C4 N2 CONECT C5 3 C3 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C4 3 C3 N25 N9 CONECT N2 2 C3 C1 CONECT CL8 1 C7 CONECT C7 3 C6 CL8 C1 CONECT C1 3 N2 C7 H3 CONECT N25 2 C4 C23 CONECT C23 3 N25 C24 C21 CONECT C24 4 C23 H4 H5 H6 CONECT N9 2 C4 C10 CONECT C10 3 N9 C21 N11 CONECT C21 3 C23 C10 CL2 CONECT CL2 1 C21 CONECT N11 3 C10 C12 H7 CONECT C12 4 N11 C13 H8 H9 CONECT C13 4 C12 C14 N15 H10 CONECT C14 3 C13 C26 C30 CONECT C26 3 C14 C27 H11 CONECT C27 3 C26 C28 H12 CONECT C28 3 C27 C29 H13 CONECT C29 3 C28 C30 H14 CONECT C30 3 C14 C29 H15 CONECT N15 3 C13 C16 H16 CONECT C16 4 N15 C17 H18 H19 CONECT C17 4 C16 C18 H20 H21 CONECT C18 4 C17 C19 H22 H23 CONECT C19 4 C18 C31 H24 H25 CONECT C31 3 C19 C36 C32 CONECT C36 3 C31 C35 H26 CONECT C35 3 C36 C34 H27 CONECT C34 3 C35 C33 H28 CONECT C33 3 C34 C32 H29 CONECT C32 3 C31 C33 H30 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 N11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C26 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C29 CONECT H15 1 C30 CONECT H16 1 N15 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C36 CONECT H27 1 C35 CONECT H28 1 C34 CONECT H29 1 C33 CONECT H30 1 C32 END HET 1AY 64 HETNAM 1AY (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpy HETNAM 2 1AY rimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-d HETNAM 3 1AY iamine FORMUL 1AY C28 H29 Cl2 N5 RESIDUE 1AZ 47 CONECT O1 1 C5 CONECT C5 3 O1 N1 C6 CONECT N1 3 C5 C4 C15 CONECT C4 4 N1 C3 H41C H42C CONECT C3 3 C4 C2 C16 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C18 CONECT CL1 1 C1 CONECT C16 3 C3 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C1 C17 CL2 CONECT CL2 1 C18 CONECT C6 3 C5 N2 C13 CONECT N2 3 C6 C7 C8 CONECT C7 4 N2 H71C H72C H73C CONECT C8 3 N2 N4 N3 CONECT N4 2 C8 C13 CONECT C13 3 C6 N4 N5 CONECT N5 3 C13 C14 C15 CONECT C14 4 N5 H141 H142 H143 CONECT C15 3 N1 N5 O3 CONECT O3 1 C15 CONECT N3 3 C8 C9 C12 CONECT C9 4 N3 C10 H91C H92C CONECT C10 4 C9 O2 H101 H102 CONECT O2 2 C10 C11 CONECT C11 4 O2 C12 H111 H112 CONECT C12 4 N3 C11 H121 H122 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H2 1 C2 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 END HET 1AZ 47 HETNAM 1AZ 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3, HETNAM 2 1AZ 7-dihydro-1H-purine-2,6-dione FORMUL 1AZ C18 H19 Cl2 N5 O3 RESIDUE 1B0 59 CONECT O24 1 C23 CONECT C23 3 O24 N4 C25 CONECT N4 3 C23 C5 H4 CONECT C5 4 N4 C13 C6 H5 CONECT C13 3 C5 N15 O14 CONECT N15 3 C13 C17 C16 CONECT C17 3 N15 C22 C18 CONECT C22 3 C17 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C17 C19 H18 CONECT C16 4 N15 H161 H162 H163 CONECT O14 1 C13 CONECT C6 4 C5 C7 H61C H62C CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 H8 CONECT C25 4 C23 C1 H251 H252 CONECT C1 3 C25 C26 C2 CONECT C26 3 C1 C31 C27 CONECT C31 3 C26 C30 H31 CONECT C30 3 C31 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 H28 CONECT C27 3 C26 C28 N3 CONECT N3 3 C27 C2 H3 CONECT C2 3 C1 N3 C32 CONECT C32 4 C2 H321 H322 H323 CONECT H4 1 N4 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H31 1 C31 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H3 1 N3 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 END HET 1B0 59 HETNAM 1B0 N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHEN HETNAM 2 1B0 YL-L-PHENYLALANINAMIDE FORMUL 1B0 C27 H27 N3 O2 RESIDUE 1B1 45 CONECT C1 4 N1 C4 C5 N17 CONECT N1 2 C1 C2 CONECT C2 3 N1 N3 C18 CONECT C4 4 C1 C13 C12 H4 CONECT C5 3 C1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT N3 3 C2 H31N H32N CONECT C11 4 C18 H111 H112 H113 CONECT C13 4 C4 C12 H131 H132 CONECT C12 4 C4 C13 H121 H122 CONECT C14 3 C7 C15 C19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 N5 H17 CONECT C19 3 C14 N5 H19 CONECT C21 2 C16 C22 CONECT N17 2 C1 C18 CONECT N5 2 C17 C19 CONECT C18 3 C2 C11 N17 CONECT C22 2 C21 C23 CONECT C23 4 C22 H231 H232 H233 CONECT H4 1 C4 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 END HET 1B1 45 HETNAM 1B1 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyrid HETNAM 2 1B1 in-3-yl)phenyl]-2H-imidazol-4-amine FORMUL 1B1 C21 H20 N4 RESIDUE 1B2 44 CONECT O8 1 C4 CONECT C4 3 O8 C3 N5 CONECT C3 4 C4 C2 N7 H1 CONECT C2 4 C3 C1 O6 H2 CONECT C1 4 C2 H3 H4 H5 CONECT O6 2 C2 H6 CONECT N7 3 C3 H7 H8 CONECT N5 3 C4 S9 H10 CONECT S9 4 N5 O10 O11 C12 CONECT O10 1 S9 CONECT O11 1 S9 CONECT C12 3 S9 C13 C17 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H14 CONECT C18 3 C16 C19 C23 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C26 C21 CONECT C26 3 C20 N25 H16 CONECT N25 3 C26 N24 H17 CONECT N24 2 N25 C21 CONECT C21 3 C20 N24 C22 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 O6 CONECT H7 1 N7 CONECT H8 1 N7 CONECT H10 1 N5 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C19 CONECT H16 1 C26 CONECT H17 1 N25 CONECT H18 1 C22 CONECT H19 1 C23 END HET 1B2 44 HETNAM 1B2 N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide FORMUL 1B2 C17 H18 N4 O4 S1 RESIDUE 1B3 47 CONECT CL2 1 C25 CONECT C25 3 CL2 N24 N26 CONECT N24 2 C25 C22 CONECT N26 2 C25 C27 CONECT C27 3 N26 N28 C21 CONECT N28 3 C27 H1 H2 CONECT C21 3 C27 C22 C20 CONECT C22 3 N24 C21 C23 CONECT C23 3 C22 C18 H3 CONECT C20 3 C21 C19 H4 CONECT C19 3 C20 C18 H5 CONECT C18 3 C23 C19 C16 CONECT C16 3 C18 C17 C15 CONECT C17 3 C16 C12 H6 CONECT C15 3 C16 C14 H7 CONECT C14 3 C15 C13 H8 CONECT C13 3 C14 C12 H9 CONECT C12 3 C17 C13 S9 CONECT S9 4 C12 O10 O11 N5 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N5 3 S9 C4 H10 CONECT C4 3 N5 O8 C3 CONECT O8 1 C4 CONECT C3 4 C4 N7 C2 H11 CONECT N7 3 C3 H12 H13 CONECT C2 4 C3 C1 O6 H15 CONECT C1 4 C2 H16 H17 H18 CONECT O6 2 C2 H19 CONECT H1 1 N28 CONECT H2 1 N28 CONECT H3 1 C23 CONECT H4 1 C20 CONECT H5 1 C19 CONECT H6 1 C17 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C13 CONECT H10 1 N5 CONECT H11 1 C3 CONECT H12 1 N7 CONECT H13 1 N7 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 O6 END HET 1B3 47 HETNAM 1B3 N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl} HETNAM 2 1B3 -L-threoninamide FORMUL 1B3 C18 H18 Cl1 N5 O4 S1 RESIDUE 1B4 49 CONECT C1 3 C4 C11 C15 CONECT N2 2 C3 C6 CONECT C3 3 N2 C4 H1 CONECT C4 3 C1 C3 N5 CONECT N5 2 C4 C7 CONECT C6 3 N2 C7 N10 CONECT C7 3 N5 C6 C8 CONECT C8 3 C7 C9 C22 CONECT C9 3 C8 N10 H2 CONECT N10 3 C6 C9 H3 CONECT C11 3 C1 C12 H4 CONECT C12 3 C11 C13 O16 CONECT C13 3 C12 C14 O18 CONECT C14 3 C13 C15 O20 CONECT C15 3 C1 C14 H5 CONECT O16 2 C12 C17 CONECT C17 4 O16 H6 H7 H8 CONECT O18 2 C13 C19 CONECT C19 4 O18 H9 H10 H11 CONECT O20 2 C14 C21 CONECT C21 4 O20 H12 H13 H14 CONECT C22 3 C8 N23 O24 CONECT N23 3 C22 C25 H15 CONECT O24 1 C22 CONECT C25 4 N23 C26 C27 H16 CONECT C26 4 C25 H17 H18 H19 CONECT C27 4 C25 H20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C9 CONECT H3 1 N10 CONECT H4 1 C11 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N23 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 END HET 1B4 49 HETNAM 1B4 N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2 HETNAM 2 1B4 ,3-b]pyrazine-7-carboxamide FORMUL 1B4 C19 H22 N4 O4 RESIDUE 1B5 43 CONECT C1 3 C2 N6 H1 CONECT C2 3 C1 N3 C10 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 N6 N9 CONECT N6 2 C1 C5 CONECT C7 3 C4 C8 C11 CONECT C8 3 C7 N9 H2 CONECT N9 3 C5 C8 H3 CONECT C10 3 C2 N15 C18 CONECT C11 3 C7 O12 N13 CONECT O12 1 C11 CONECT N13 3 C11 C14 H4 CONECT C14 4 N13 C25 C26 H5 CONECT N15 2 C10 N16 CONECT N16 3 N15 C17 C23 CONECT C17 3 N16 C18 C19 CONECT C18 3 C10 C17 C22 CONECT C19 3 C17 C20 H6 CONECT C20 3 C19 C21 CL2 CONECT C21 3 C20 C22 H7 CONECT C22 3 C18 C21 H8 CONECT C23 4 N16 H9 H10 H11 CONECT CL2 1 C20 CONECT C25 4 C14 H12 H13 H14 CONECT C26 4 C14 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 N13 CONECT H5 1 C14 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 END HET 1B5 43 HETNAM 1B5 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5 HETNAM 2 1B5 H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 1B5 C18 H17 Cl1 N6 O1 RESIDUE 1B6 47 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 N4 C10 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 N1 C5 N9 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 N9 H2 CONECT N9 3 C6 C8 H3 CONECT C10 3 C3 N17 C20 CONECT C11 3 C7 N12 O13 CONECT N12 3 C11 C14 H4 CONECT O13 1 C11 CONECT C14 4 N12 C15 C16 C21 CONECT C15 4 C14 H5 H6 H7 CONECT C16 4 C14 H8 H9 H10 CONECT N17 2 C10 C18 CONECT C18 3 N17 N19 H11 CONECT N19 3 C18 C20 C22 CONECT C20 3 C10 N19 C25 CONECT C21 4 C14 H12 H13 H14 CONECT C22 4 N19 C23 H15 H16 CONECT C23 4 C22 C24 H17 H18 CONECT C24 4 C23 C25 H19 H20 CONECT C25 4 C20 C24 H21 H22 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 N9 CONECT H4 1 N12 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1B6 47 HETNAM 1B6 N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin HETNAM 2 1B6 -1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide FORMUL 1B6 C18 H22 N6 O1 RESIDUE 1B7 52 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C10 C2 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 CL1 CONECT C7 4 C8 C2 H4 H5 CONECT C8 4 C7 C11 C12 N9 CONECT C10 3 C3 N9 N13 CONECT C11 4 C8 H6 H7 H8 CONECT C12 4 C8 H9 H10 H11 CONECT C15 3 C14 O17 O16 CONECT C18 4 C19 C14 H12 H13 CONECT C19 3 C18 C20 C23 CONECT C20 3 C19 S21 H14 CONECT C23 3 C19 C22 C24 CONECT CL1 1 C6 CONECT C2 3 C1 C3 C7 CONECT N9 2 C8 C10 CONECT N13 3 C10 C14 H15 CONECT C14 4 C15 C18 N13 H16 CONECT O17 1 C15 CONECT O16 2 C15 H17 CONECT S21 2 C20 C22 CONECT C22 3 C23 S21 H18 CONECT C24 4 C23 C26 H19 H20 CONECT C26 4 C24 C27 H21 H22 CONECT C27 4 C26 H23 H24 H25 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 N13 CONECT H16 1 C14 CONECT H17 1 O16 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C27 END HET 1B7 52 HETNAM 1B7 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1B7 -(4-propylthiophen-3-yl)-L-alanine FORMUL 1B7 C21 H25 Cl1 N2 O2 S1 RESIDUE 1B8 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C7 3 C2 C6 H3 CONECT C6 3 C7 C5 C11 CONECT C5 3 C4 C6 C8 CONECT C11 4 C6 C10 H4 H5 CONECT C10 4 C11 C29 C28 N9 CONECT C29 4 C10 H6 H7 H8 CONECT C28 4 C10 H9 H10 H11 CONECT N9 2 C10 C8 CONECT C8 3 C5 N9 N12 CONECT N12 3 C8 C13 H12 CONECT C13 4 N12 C25 C14 H13 CONECT C25 3 C13 O26 O27 CONECT O26 2 C25 H14 CONECT O27 1 C25 CONECT C14 4 C13 C15 H15 H16 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 BR1 S17 CONECT BR1 1 C16 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H17 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 H18 CONECT N22 3 C21 N23 H19 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H20 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C29 CONECT H7 1 C29 CONECT H8 1 C29 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O26 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C18 CONECT H18 1 C21 CONECT H19 1 N22 CONECT H20 1 C24 END HET 1B8 50 HETNAM 1B8 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chlor HETNAM 2 1B8 o-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine FORMUL 1B8 C21 H20 Br1 Cl1 N4 O2 S1 RESIDUE 1B9 43 CONECT CL1 1 C6 CONECT C6 3 CL1 C5 C1 CONECT C5 3 C6 C4 H1 CONECT C4 3 C5 C3 H2 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C3 C7 CONECT C3 3 C4 C2 C10 CONECT C7 4 C2 C8 H4 H5 CONECT C8 4 C7 C11 C12 N9 CONECT C11 4 C8 H6 H7 H8 CONECT C12 4 C8 H9 H10 H11 CONECT N9 2 C8 C10 CONECT C10 3 C3 N9 N13 CONECT N13 3 C10 C14 H12 CONECT C14 4 N13 C15 C18 H13 CONECT C15 3 C14 O17 O16 CONECT O17 1 C15 CONECT O16 2 C15 H14 CONECT C18 4 C14 C19 H15 H16 CONECT C19 3 C18 C23 C20 CONECT C23 3 C19 BR2 C22 CONECT BR2 1 C23 CONECT C20 3 C19 S21 H17 CONECT S21 2 C20 C22 CONECT C22 3 C23 S21 H18 CONECT H1 1 C5 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 O16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C22 END HET 1B9 43 HETNAM 1B9 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-d HETNAM 2 1B9 ihydroisoquinolin-1-yl)-L-alanine FORMUL 1B9 C18 H18 Br1 Cl1 N2 O2 S1 RESIDUE 1BA 41 CONECT N1 3 C8 N2 HN1 CONECT C4 3 C5 C17 C2 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C16 CONECT C8 4 N1 C7 H81 H82 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 O2 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C4 C16 H17 CONECT C1 4 C2 H11A H12A H13 CONECT C2 4 C4 C1 C3 H2 CONECT C3 4 C2 H31 H32 H33 CONECT N2 3 N1 C9 HN2 CONECT C9 3 C10 N2 O1 CONECT O1 1 C9 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT O2 2 C13 HO2 CONECT C14 3 C13 C15 H14 CONECT C16 3 C7 C17 H16 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H12 1 C12 CONECT HO2 1 O2 CONECT H14 1 C14 CONECT H16 1 C16 END HET 1BA 41 HETNAM 1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE FORMUL 1BA C17 H20 N2 O2 RESIDUE 1BB 53 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C9 4 C3 C10 H4 H5 CONECT C10 4 C9 N11 C27 C28 CONECT N11 2 C10 C12 CONECT C12 3 C4 N11 N13 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 C15 C7 H7 CONECT C15 4 C14 C26 H8 H9 CONECT C27 4 C10 H10 H11 H12 CONECT C28 4 C10 H13 H14 H15 CONECT C7 3 C14 N8 N24 CONECT N8 3 C7 C11 H16 CONECT C11 3 N8 C13 H17 CONECT C13 3 C11 C19 C8 CONECT C19 3 C13 N24 O25 CONECT N24 2 C7 C19 CONECT O25 1 C19 CONECT C26 3 C15 C29 C33 CONECT C29 3 C26 C30 H18 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 C33 H21 CONECT C33 3 C26 C32 H22 CONECT C8 2 C13 N9 CONECT N9 1 C8 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 N13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 N8 CONECT H17 1 C11 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C32 CONECT H22 1 C33 END HET 1BB 53 HETNAM 1BB 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 1BB n-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidin HETNAM 3 1BB e-5-carbonitrile FORMUL 1BB C24 H22 Cl1 N5 O1 RESIDUE 1BC 65 CONECT CL1 1 C1 CONECT C1 3 CL1 C6 C2 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C12 C3 CONECT C12 3 C4 N11 N13 CONECT N11 3 C12 C10 H3 CONECT C10 4 N11 C28 C27 C9 CONECT C28 4 C10 H4 H5 H6 CONECT C27 4 C10 H7 H8 H9 CONECT C9 4 C10 C3 H10 H11 CONECT C3 3 C4 C9 C2 CONECT C2 3 C1 C3 H12 CONECT N13 2 C12 C14 CONECT C14 4 N13 C15 C30 H13 CONECT C15 4 C14 C11 H14 H15 CONECT C11 3 C15 C13 C18 CONECT C13 3 C11 C16 C23 CONECT C16 3 C13 S17 H16 CONECT S17 2 C16 C18 CONECT C18 3 C11 S17 C19 CONECT C19 4 C18 C20 H17 H18 CONECT C20 4 C19 C21 H19 H20 CONECT C21 4 C20 H21 H22 H23 CONECT C23 3 C13 C24 C29 CONECT C24 3 C23 N25 H24 CONECT N25 3 C24 N26 H25 CONECT N26 2 N25 C29 CONECT C29 3 C23 N26 H26 CONECT C30 3 C14 N31 N35 CONECT N31 2 C30 C32 CONECT C32 3 N31 C33 O36 CONECT C33 4 C32 C34 H27 H28 CONECT C34 3 C33 N35 H29 CONECT N35 2 C30 C34 CONECT O36 1 C32 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 N11 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C2 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C24 CONECT H25 1 N25 CONECT H26 1 C29 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 END HET 1BC 65 HETNAM 1BC 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoqu HETNAM 2 1BC inolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4 HETNAM 3 1BC -yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one FORMUL 1BC C27 H29 Cl1 N6 O1 S1 RESIDUE 1BD 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 N8 H7 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 4 O9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT C15 4 C4 F16 F17 F18 CONECT F16 1 C15 CONECT F17 1 C15 CONECT F18 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HO14 1 O14 END HET 1BD 28 HETSYN 1BD (E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic HETSYN 2 1BD acid HETNAM 1BD 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino) HETNAM 2 1BD oxy]propanoic acid FORMUL 1BD C11 H10 F3 N1 O3 RESIDUE 1BE 59 CONECT CL1 1 C1 CONECT C1 3 CL1 C6 C2 CONECT C6 3 C1 C5 H1 CONECT C5 3 C6 C4 H2 CONECT C4 3 C5 C12 C3 CONECT C12 3 C4 N11 N13 CONECT N11 2 C12 C10 CONECT C10 4 N11 C28 C27 C9 CONECT C28 4 C10 H3 H4 H5 CONECT C27 4 C10 H6 H7 H8 CONECT C9 4 C10 C3 H9 H10 CONECT C3 3 C4 C9 C2 CONECT C2 3 C1 C3 H11 CONECT N13 3 C12 C14 H12 CONECT C14 4 N13 C15 C7 H13 CONECT C15 4 C14 C11 H14 H15 CONECT C7 3 C14 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 H16 CONECT C11 3 C15 C13 C18 CONECT C13 3 C11 C16 C23 CONECT C16 3 C13 S17 H17 CONECT S17 2 C16 C18 CONECT C18 3 C11 S17 C19 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 C21 H20 H21 CONECT C21 4 C20 H22 H23 H24 CONECT C23 3 C13 C24 C29 CONECT C24 3 C23 N25 H25 CONECT N25 3 C24 N26 H26 CONECT N26 2 N25 C29 CONECT C29 3 C23 N26 H27 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C28 CONECT H4 1 C28 CONECT H5 1 C28 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C2 CONECT H12 1 N13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 O9 CONECT H17 1 C16 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT H25 1 C24 CONECT H26 1 N25 CONECT H27 1 C29 END HET 1BE 59 HETNAM 1BE N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1BE -[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine FORMUL 1BE C24 H27 Cl1 N4 O2 S1 RESIDUE 1BF 50 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C7 3 C2 C6 H3 CONECT C6 3 C7 C5 C11 CONECT C5 3 C4 C6 C8 CONECT C11 4 C6 C10 H4 H5 CONECT C10 4 C11 C28 C29 N9 CONECT C28 4 C10 H6 H7 H8 CONECT C29 4 C10 H9 H10 H11 CONECT N9 2 C10 C8 CONECT C8 3 C5 N9 N12 CONECT N12 3 C8 C13 H12 CONECT C13 4 N12 C25 C14 H13 CONECT C25 3 C13 O26 O27 CONECT O26 2 C25 H14 CONECT O27 1 C25 CONECT C14 4 C13 C15 H15 H16 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 S17 H17 CONECT S17 2 C16 C18 CONECT C18 3 S17 C19 H18 CONECT C19 3 C15 C18 C20 CONECT C20 3 C19 C21 C24 CONECT C21 3 C20 N22 H19 CONECT N22 3 C21 N23 H20 CONECT N23 2 N22 C24 CONECT C24 3 C20 N23 H21 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C29 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H14 1 O26 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 N22 CONECT H21 1 C24 END HET 1BF 50 HETNAM 1BF N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3 HETNAM 2 1BF -[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine FORMUL 1BF C21 H21 Cl1 N4 O2 S1 RESIDUE 1BG 83 CONECT N2 3 C1 C3 H4 CONECT C1 4 N2 H1 H2 H3 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C17 C11 H11 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C16 C12 H12 CONECT C16 4 C11 C15 H21 H22 CONECT C15 4 C16 C14 H19 H20 CONECT C14 4 C15 C13 H17 H18 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H13 H14 CONECT N19 3 C17 C20 C28 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H36 CONECT C33 4 N32 C34 C42 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 H42 H43 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H44 CONECT C39 3 C38 C40 H45 CONECT C40 3 C39 C41 H46 CONECT C41 3 C40 C42 H47 CONECT C42 3 C33 C37 C41 CONECT H4 1 N2 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C40 CONECT H47 1 C41 END HET 1BG 83 HETNAM 1BG (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)ami HETNAM 2 1BG no]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oc HETNAM 3 1BG tahydropyrrolo[1,2-a]pyrazine-3-carboxamide FORMUL 1BG C30 H45 N5 O3 RESIDUE 1BH 67 CONECT C1 4 C21 O1 H11 H12 CONECT C3 3 N1 O1 O2 CONECT O4 1 C7 CONECT O5 2 C9 HO5 CONECT C7 3 O4 C6 N3 CONECT C8 4 C9 N3 C81 H8 CONECT C9 4 O5 C8 CC H9 CONECT C21 3 C1 C22 C26 CONECT C22 3 C21 C23 H22 CONECT C24 3 C23 C25 H24 CONECT N1 3 C3 C4 HN1 CONECT C4 4 N1 C41 C5 H4 CONECT C41 4 C4 H411 H412 H413 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 CD C6 CONECT CD 4 N2 CG HD1 HD2 CONECT C6 4 C7 N2 C61 H6 CONECT C61 4 C6 CG H611 H612 CONECT CG 4 CD C61 HG1 HG2 CONECT N3 3 C7 C8 HN3 CONECT C81 4 C8 C82 H811 H812 CONECT C82 3 C81 C83 C87 CONECT C83 3 C82 C84 H83 CONECT C87 3 C82 C86 H87 CONECT C84 3 C83 C85 H84 CONECT C86 3 C87 C85 H86 CONECT C85 3 C84 C86 H85 CONECT CC 4 C9 HC1 HC2 HC3 CONECT O1 2 C1 C3 CONECT C26 3 C21 C25 H26 CONECT C23 3 C22 C24 H23 CONECT C25 3 C24 C26 H25 CONECT O2 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H24 1 C24 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT HD1 1 CD CONECT HD2 1 CD CONECT H6 1 C6 CONECT H611 1 C61 CONECT H612 1 C61 CONECT HG1 1 CG CONECT HG2 1 CG CONECT HN3 1 N3 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H83 1 C83 CONECT H87 1 C87 CONECT H84 1 C84 CONECT H86 1 C86 CONECT H85 1 C85 CONECT HC1 1 CC CONECT HC2 1 CC CONECT HC3 1 CC CONECT H26 1 C26 CONECT H23 1 C23 CONECT H25 1 C25 END HET 1BH 67 HETNAM 1BH N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL FORMUL 1BH C26 H33 N3 O5 RESIDUE 1BI 74 CONECT C1 3 C2 C6 C21 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT N7 3 C3 C8 C24 CONECT C8 3 N7 C9 C16 CONECT C9 3 C4 C8 C10 CONECT C10 4 C9 C11 C15 H4 CONECT C11 4 C10 C12 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 4 C13 C15 H11 H12 CONECT C15 4 C10 C14 H13 H14 CONECT C16 3 C8 C17 C20 CONECT C17 3 C16 C18 H15 CONECT C18 3 C17 O19 H16 CONECT O19 2 C18 C20 CONECT C20 3 C16 O19 H17 CONECT C21 3 C1 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 S36 H18 CONECT C24 4 N7 C25 H19 H20 CONECT C25 3 C24 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 C32 CONECT C28 4 N27 C29 H21 H22 CONECT C29 4 C28 O30 H23 H24 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H25 H26 CONECT C32 4 N27 C31 H27 H28 CONECT S36 4 N23 O37 O38 C39 CONECT O37 1 S36 CONECT O38 1 S36 CONECT C39 3 S36 C40 C44 CONECT C40 3 C39 C41 H29 CONECT C41 3 C40 C42 H30 CONECT C42 3 C41 C43 H31 CONECT C43 3 C42 C44 H32 CONECT C44 3 C39 C43 H33 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 N23 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C32 CONECT H28 1 C32 CONECT H29 1 C40 CONECT H30 1 C41 CONECT H31 1 C42 CONECT H32 1 C43 CONECT H33 1 C44 END HET 1BI 74 HETNAM 1BI 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxo HETNAM 2 1BI ethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide FORMUL 1BI C31 H33 N3 O6 S1 RESIDUE 1BJ 42 CONECT N1 2 C2 C4 CONECT C2 3 N1 N3 N8 CONECT N3 2 C2 C6 CONECT C4 3 N1 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 N3 C5 N7 CONECT N7 3 C6 N17 C19 CONECT N8 3 C2 C9 H3 CONECT C9 4 N8 C10 C14 H4 CONECT C10 4 C9 C11 H5 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C11 C13 O15 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C9 C13 H12 H13 CONECT O15 2 C12 H14 CONECT C16 3 N17 C18 H15 CONECT N17 2 N7 C16 CONECT C18 3 C16 C19 C23 CONECT C19 3 N7 C18 C20 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C18 C22 H19 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 N8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 O15 CONECT H15 1 C16 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 END HET 1BJ 42 HETNAM 1BJ trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclo HETNAM 2 1BJ hexanol FORMUL 1BJ C17 H19 N5 O1 RESIDUE 1BK 58 CONECT N1 3 C2 C17 H1 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 N7 N8 CONECT N7 2 C2 C6 CONECT N8 3 C6 N9 C11 CONECT N9 2 N8 C10 CONECT C10 3 N9 C12 H4 CONECT C11 3 N8 C12 C16 CONECT C12 3 C10 C11 C13 CONECT C13 3 C12 C14 O24 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C11 C15 H7 CONECT C17 4 N1 C18 C22 H8 CONECT C18 4 C17 C19 H9 H10 CONECT C19 4 C18 C20 H11 H12 CONECT C20 4 C19 C21 O23 H13 CONECT C21 4 C20 C22 H14 H15 CONECT C22 4 C17 C21 H16 H17 CONECT O23 2 C20 H18 CONECT O24 2 C13 C25 CONECT C25 4 O24 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT C27 4 C26 S28 H23 H24 CONECT S28 4 C27 C29 O30 O31 CONECT C29 4 S28 H25 H26 H27 CONECT O30 1 S28 CONECT O31 1 S28 CONECT H1 1 N1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C10 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 O23 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C29 END HET 1BK 58 HETNAM 1BK trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1 HETNAM 2 1BK -yl}pyrimidin-2-yl)amino]cyclohexanol FORMUL 1BK C21 H27 N5 O4 S1 RESIDUE 1BL 82 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 C9 CONECT C5 3 C4 C6 F8 CONECT C4 3 C3 C5 H2 CONECT C10 4 C11 C9 N16 H3 CONECT C11 4 C10 C12 O40 H4 CONECT C12 4 C11 N13 H5 H6 CONECT C9 4 C3 C10 H7 H8 CONECT C1 3 C2 C6 F7 CONECT C6 3 C5 C1 H9 CONECT O24 1 C17 CONECT C17 3 O24 C18 N16 CONECT C18 4 C17 C19 H10 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 4 C19 O41 C21 H14 CONECT O41 2 C20 H15 CONECT C21 3 C20 O23 O22 CONECT O23 1 C21 CONECT O22 2 C21 H16 CONECT N16 3 C10 C17 H17 CONECT F8 1 C5 CONECT F7 1 C1 CONECT O40 2 C11 H18 CONECT N13 3 C12 C14 H19 CONECT C14 4 N13 C29 C25 C30 CONECT C29 4 C14 C28 H21 H22 CONECT C28 4 C29 C27 H23 H24 CONECT C27 4 C28 C26 H25 H26 CONECT C26 4 C27 C25 H27 H28 CONECT C25 4 C14 C26 H29 H30 CONECT C30 3 C14 C35 C31 CONECT C35 3 C30 C34 H31 CONECT C34 3 C35 C36 C33 CONECT C36 4 C34 C39 C38 C37 CONECT C39 4 C36 H32 H33 H34 CONECT C38 4 C36 H35 H36 H37 CONECT C37 4 C36 H38 H39 H40 CONECT C33 3 C34 C32 H41 CONECT C32 3 C33 C31 H42 CONECT C31 3 C30 C32 H43 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C6 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 O41 CONECT H16 1 O22 CONECT H17 1 N16 CONECT H18 1 O40 CONECT H19 1 N13 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C27 CONECT H26 1 C27 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C35 CONECT H32 1 C39 CONECT H33 1 C39 CONECT H34 1 C39 CONECT H35 1 C38 CONECT H36 1 C38 CONECT H37 1 C38 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C37 CONECT H41 1 C33 CONECT H42 1 C32 CONECT H43 1 C31 END HET 1BL 82 HETNAM 1BL (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]a HETNAM 2 1BL mino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino} HETNAM 3 1BL -2-hydroxy-5-oxopentanoic acid FORMUL 1BL C31 H42 F2 N2 O5 RESIDUE 1BM 61 CONECT O21 2 C17 HO21 CONECT C17 3 O21 C13 C14 CONECT C13 3 C17 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C16 C19 C11 CONECT C19 4 C15 H191 H192 H193 CONECT C14 3 C17 C11 H14 CONECT C11 3 C15 C14 N3 CONECT N3 3 C11 C2 HN3 CONECT C2 3 N3 N1 C9 CONECT N1 2 C2 C5 CONECT C9 3 C2 C8 H9 CONECT C8 3 C9 N10 N6 CONECT N10 3 C8 C27 HN10 CONECT C27 4 N10 C30 H271 H272 CONECT C30 4 C27 N34 H301 H302 CONECT N34 3 C30 C36 C35 CONECT C36 4 N34 C42 H361 H362 CONECT C42 4 C36 H421 H422 H423 CONECT C35 4 N34 C38 H351 H352 CONECT C38 4 C35 H381 H382 H383 CONECT N6 2 C8 C5 CONECT C5 3 N1 N6 N7 CONECT N7 3 C5 C49 C50 CONECT C49 3 N7 C54 C53 CONECT C54 3 C49 C58 H54 CONECT C53 3 C49 N51 C55 CONECT N51 2 C53 C50 CONECT C50 3 N7 N51 H50 CONECT C55 3 C53 C56 H55 CONECT C56 3 C55 C58 H56 CONECT C58 3 C54 C56 H58 CONECT HO21 1 O21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H423 1 C42 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H381 1 C38 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H54 1 C54 CONECT H50 1 C50 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H58 1 C58 END HET 1BM 61 HETNAM 1BM 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL] HETNAM 2 1BM AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL FORMUL 1BM C24 H29 N7 O1 RESIDUE 1BN 22 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 N2 H2 CONECT N1 3 C1 C3 C4 CONECT C3 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C8 H6 CONECT C7 3 C5 C9 H7 CONECT C8 3 C6 C10 H8 CONECT C9 3 C7 C10 H9 CONECT C10 3 C8 C9 H10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1BN 22 HETSYN 1BN 1-BENZYLIMIDAZOLE HETNAM 1BN 1-BENZYL-1H-IMIDAZOLE FORMUL 1BN C10 H10 N2 RESIDUE 1BO 15 CONECT C1 4 C2 H11 H12 H13 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 OH H41 H42 CONECT OH 2 C4 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT HO 1 OH END HET 1BO 15 HETSYN 1BO BUTAN-1-OL HETNAM 1BO 1-BUTANOL FORMUL 1BO C4 H10 O RESIDUE 1BP 12 CONECT BR 1 C1 CONECT C1 4 BR C2 H11 H12 CONECT C2 4 C1 C3 O2 H21 CONECT C3 4 C2 H31 H32 H33 CONECT O2 2 C2 HO21 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT HO21 1 O2 END HET 1BP 12 HETNAM 1BP 1-BROMOPROPANE-2-OL FORMUL 1BP C3 H7 Br1 O1 RESIDUE 1BQ 59 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 S15 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C18 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 C9 CONECT C9 3 C8 N10 C14 CONECT N10 3 C9 N12 H7 CONECT N12 2 N10 C13 CONECT C13 3 N12 C14 H8 CONECT C14 3 C9 C13 S15 CONECT S15 4 N2 C14 O16 O17 CONECT O16 1 S15 CONECT O17 1 S15 CONECT C18 3 C6 C19 C23 CONECT C19 3 C18 C20 H9 CONECT C20 3 C19 C21 H10 CONECT C21 3 C20 C22 C24 CONECT C22 3 C21 C23 H11 CONECT C23 3 C18 C22 H12 CONECT C24 3 C21 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C27 C34 CONECT C27 4 N26 C28 H13 H14 CONECT C28 4 C27 C29 H15 H16 CONECT C29 4 C28 C30 C33 H17 CONECT C30 4 C29 C31 H18 H19 CONECT C31 4 C30 O32 H20 H21 CONECT O32 2 C31 H22 CONECT C33 4 C29 C34 H23 H24 CONECT C34 4 N26 C33 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 N10 CONECT H8 1 C13 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 O32 CONECT H23 1 C33 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C34 END HET 1BQ 59 HETNAM 1BQ [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-diox HETNAM 2 1BQ ido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)ph HETNAM 3 1BQ enyl]methanone FORMUL 1BQ C24 H26 N4 O4 S1 RESIDUE 1BR 55 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 S27 CONECT C3 3 N2 C4 C20 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 C19 CONECT N7 3 C6 C8 H6 CONECT C8 4 N7 C9 H7 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C9 C13 H12 CONECT C15 4 C12 C16 C17 C18 CONECT C16 4 C15 H13 H14 H15 CONECT C17 4 C15 H16 H17 H18 CONECT C18 4 C15 H19 H20 H21 CONECT C19 3 C6 C20 H22 CONECT C20 3 C3 C19 C21 CONECT C21 3 C20 C22 N25 CONECT C22 3 C21 C23 S27 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 N25 CONECT N25 3 C21 N24 C26 CONECT C26 4 N25 H24 H25 H26 CONECT S27 4 N2 C22 O28 O29 CONECT O28 1 S27 CONECT O29 1 S27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C26 END HET 1BR 55 HETNAM 1BR N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo HETNAM 2 1BR [4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide FORMUL 1BR C22 H26 N4 O2 S1 RESIDUE 1BS 57 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C9 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C9 4 C3 C10 H4 H5 CONECT C10 4 C9 N11 C27 C28 CONECT N11 2 C10 C12 CONECT C12 3 C4 N11 N13 CONECT N13 3 C12 C14 H6 CONECT C14 4 N13 C15 C7 H7 CONECT C15 4 C14 C26 H8 H9 CONECT C27 4 C10 H10 H11 H12 CONECT C28 4 C10 H13 H14 H15 CONECT C7 3 C14 N8 N24 CONECT N8 3 C7 C16 H16 CONECT C19 3 N24 O25 C8 CONECT N24 2 C7 C19 CONECT O25 1 C19 CONECT C26 3 C15 C29 C33 CONECT C29 3 C26 C30 H17 CONECT C30 3 C29 C31 H18 CONECT C31 3 C30 C32 H19 CONECT C32 3 C31 C33 H20 CONECT C33 3 C26 C32 H21 CONECT C8 3 C19 C16 C21 CONECT C16 3 N8 C8 C17 CONECT C17 3 C16 C18 H22 CONECT C18 3 C17 N20 H23 CONECT N20 2 C18 C21 CONECT C21 3 C8 N20 H24 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 N13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 N8 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C21 END HET 1BS 57 HETNAM 1BS 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinoli HETNAM 2 1BS n-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H HETNAM 3 1BS )-one FORMUL 1BS C26 H24 Cl1 N5 O1 RESIDUE 1BT 50 CONECT N01 1 C02 CONECT C02 2 N01 C03 CONECT C03 3 C02 C04 H1 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 C09 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 C08 C12 CONECT C08 4 C07 H4 H5 H6 CONECT C09 3 C05 C10 H7 CONECT C10 3 C09 C11 C12 CONECT C11 4 C10 H8 H9 H10 CONECT C12 3 C07 C10 N13 CONECT N13 3 C12 C14 H11 CONECT C14 3 N13 N15 N32 CONECT N15 2 C14 C16 CONECT C16 3 N15 N17 C20 CONECT N17 3 C16 C18 H12 CONECT C18 3 N17 N19 H13 CONECT N19 2 C18 C20 CONECT C20 3 C16 N19 C21 CONECT C21 3 C20 N22 N32 CONECT N22 3 C21 C23 H15 CONECT C23 3 N22 C24 C31 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 N26 C29 CONECT N26 2 C25 C27 CONECT C27 3 N26 S28 H17 CONECT S28 2 C27 C29 CONECT C29 3 C25 S28 C30 CONECT C30 3 C29 C31 H18 CONECT C31 3 C23 C30 H19 CONECT N32 2 C14 C21 CONECT H1 1 C03 CONECT H2 1 C04 CONECT H3 1 C06 CONECT H4 1 C08 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C09 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 N13 CONECT H12 1 N17 CONECT H13 1 C18 CONECT H15 1 N22 CONECT H16 1 C24 CONECT H17 1 C27 CONECT H18 1 C30 CONECT H19 1 C31 END HET 1BT 50 HETNAM 1BT (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-y HETNAM 2 1BT l]amino}-3,5-dimethylphenyl)prop-2-enenitrile FORMUL 1BT C23 H18 N8 S1 RESIDUE 1BU 68 CONECT C4 3 C5 N3 CAP CONECT C5 3 C4 C6 CAS CONECT C6 3 C5 N1 NAY CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 CBA HAA HAAA HAAB CONECT CBA 3 CAA CAQ CAI CONECT CAQ 3 CBA CBE HAQ CONECT CAI 3 CBA CAG HAI CONECT CAG 3 CAI CAJ HAG CONECT CAJ 3 CAG CBE HAJ CONECT CBE 3 CAQ CAJ NBK CONECT NBK 3 CBE NAV CBG CONECT NAV 2 NBK CBF CONECT CBF 3 NAV CBL CAR CONECT CBL 4 CBF CAC CAD CAB CONECT CAC 4 CBL HAC HACA HACB CONECT CAD 4 CBL HAD HADA HADB CONECT CAB 4 CBL HAB HABA HABB CONECT CAR 3 CBF CBG HAR CONECT CBG 3 NBK CAR NAX CONECT NAX 3 CBG CAZ HNAX CONECT CAZ 3 NAX OAF NAW CONECT OAF 1 CAZ CONECT NAW 3 CAZ CBC HNAW CONECT CBC 3 NAW CAL CAK CONECT CAL 3 CBC CAN HAL CONECT CAN 3 CAL CBD HAN CONECT CAK 3 CBC CAM HAK CONECT CAM 3 CAK CBD HAM CONECT CBD 3 CAN CAM NAY CONECT NAY 3 C6 CBD HNAY CONECT CAS 3 C5 CBB HAS CONECT CBB 3 CAS NAE CAO CONECT NAE 3 CBB HNAE HNAA CONECT CAO 3 CBB CAP HAO CONECT CAP 3 C4 CAO HAP CONECT C2 3 N1 N3 H2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAQ 1 CAQ CONECT HAI 1 CAI CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAR 1 CAR CONECT HNAX 1 NAX CONECT HNAW 1 NAW CONECT HAL 1 CAL CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAM 1 CAM CONECT HNAY 1 NAY CONECT HAS 1 CAS CONECT HNAE 1 NAE CONECT HNAA 1 NAE CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H2 1 C2 END HET 1BU 68 HETSYN 1BU 1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-b HETSYN 2 1BU utyl-2-m-tolyl-2H-pyrazol-3-yl)-urea HETNAM 1BU 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-b HETNAM 2 1BU utyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea FORMUL 1BU C29 H30 N8 O1 RESIDUE 1BV 109 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C1 C2 S4 C40 CONECT S4 4 C3 O5 O6 N7 CONECT O5 1 S4 CONECT O6 1 S4 CONECT N7 3 S4 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 C12 N15 CONECT C11 4 C10 C12 H6 H7 CONECT C12 4 C10 C11 C13 H8 CONECT C13 4 C12 C14 H9 H10 CONECT C14 4 C13 C30 H11 H12 CONECT N15 3 C10 C16 H13 CONECT C16 3 N15 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 C19 N22 H14 CONECT C19 4 C18 C20 H15 H16 CONECT C20 4 C19 C21 O41 H17 CONECT C21 4 C20 N22 H18 H19 CONECT N22 3 C18 C21 C23 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 4 C23 C26 N31 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C26 C28 H22 CONECT C28 4 C27 C29 H23 H24 CONECT C29 3 C28 C30 H25 CONECT C30 3 C14 C29 H26 CONECT N31 3 C25 C32 H27 CONECT C32 3 N31 O33 C34 CONECT O33 1 C32 CONECT C34 3 C32 N35 C38 CONECT N35 2 C34 N36 CONECT N36 3 N35 C37 C39 CONECT C37 3 N36 C38 H28 CONECT C38 3 C34 C37 H29 CONECT C39 4 N36 H30 H31 H32 CONECT C40 4 C3 H33 H34 H35 CONECT O41 2 C20 C42 CONECT C42 3 O41 C43 C47 CONECT C43 3 C42 C44 H36 CONECT C44 3 C43 N45 O52 CONECT N45 2 C44 C46 CONECT C46 3 N45 C47 C51 CONECT C47 3 C42 C46 C48 CONECT C48 3 C47 C49 H37 CONECT C49 3 C48 C50 H38 CONECT C50 3 C49 C51 O56 CONECT C51 3 C46 C50 C58 CONECT O52 2 C44 C53 CONECT C53 4 O52 C54 C55 H39 CONECT C54 4 C53 H40 H41 H42 CONECT C55 4 C53 H43 H44 H45 CONECT O56 2 C50 C57 CONECT C57 4 O56 H46 H47 H48 CONECT C58 4 C51 H49 H50 H51 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 N7 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 N15 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 N31 CONECT H28 1 C37 CONECT H29 1 C38 CONECT H30 1 C39 CONECT H31 1 C39 CONECT H32 1 C39 CONECT H33 1 C40 CONECT H34 1 C40 CONECT H35 1 C40 CONECT H36 1 C43 CONECT H37 1 C48 CONECT H38 1 C49 CONECT H39 1 C53 CONECT H40 1 C54 CONECT H41 1 C54 CONECT H42 1 C54 CONECT H43 1 C55 CONECT H44 1 C55 CONECT H45 1 C55 CONECT H46 1 C57 CONECT H47 1 C57 CONECT H48 1 C57 CONECT H49 1 C58 CONECT H50 1 C58 CONECT H51 1 C58 END HET 1BV 109 HETNAM 1BV (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2- HETNAM 2 1BV (propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopro HETNAM 3 1BV pyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]am HETNAM 4 1BV ino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodeca HETNAM 5 1BV hydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadec HETNAM 6 1BV ine-14a(5H)-carboxamide FORMUL 1BV C41 H51 N7 O9 S1 RESIDUE 1BW 36 CONECT C1 4 C2 N5 H1 H2 CONECT C2 4 C1 N2 C3 H3 CONECT N2 3 C2 C7 H4 CONECT C7 3 N2 C8 O7 CONECT C8 4 C7 C9 H5 H6 CONECT O7 1 C7 CONECT C3 4 C2 O3 C4 H7 CONECT O3 2 C3 H8 CONECT C4 4 C3 O4 C5 H9 CONECT O4 2 C4 H10 CONECT C5 4 C4 C6 N5 H11 CONECT C6 4 C5 O6 H12 H13 CONECT O6 2 C6 H14 CONECT N5 3 C1 C5 H15 CONECT C9 4 C8 C10 H17 H18 CONECT C10 4 C9 H19 H20 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 N2 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C3 CONECT H8 1 O3 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 O6 CONECT H15 1 N5 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 C10 CONECT H21 1 C10 END HET 1BW 36 HETNAM 1BW N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperid HETNAM 2 1BW in-3-yl]butanamide FORMUL 1BW C10 H20 N2 O4 RESIDUE 1BX 30 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C07 N CONECT C03 3 C04 N O01 CONECT C04 3 C03 C05 H2 CONECT C05 3 C01 C04 C06 CONECT C06 4 C05 H3 H4 H5 CONECT C07 4 C02 C08 H6 H7 CONECT C08 3 C07 C09 C CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 C11 H9 CONECT C11 3 C10 C12 O02 CONECT C12 3 C11 C H10 CONECT C 3 C08 C12 H11 CONECT N 3 C02 C03 O CONECT O01 1 C03 CONECT O02 2 C11 H12 CONECT O 2 N H13 CONECT H1 1 C01 CONECT H2 1 C04 CONECT H3 1 C06 CONECT H4 1 C06 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C07 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C CONECT H12 1 O02 CONECT H13 1 O END HET 1BX 30 HETNAM 1BX 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one FORMUL 1BX C13 H13 N1 O3 RESIDUE 1BY 29 CONECT C5 3 C4 C6 H5 CONECT C4 3 C5 C3 H4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N2 H7 CONECT N2 2 C7 C3 CONECT C3 3 C4 N2 N1 CONECT N1 3 C3 C2 HN1 CONECT C2 4 N1 C1 H21 H22 CONECT C1 4 C2 P1 P2 H1 CONECT P1 4 C1 O1 O2 O3 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P2 4 C1 O4 O5 O6 CONECT O4 2 P2 HO4 CONECT O5 2 P2 HO5 CONECT O6 1 P2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 1BY 29 HETNAM 1BY [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC AC HETNAM 2 1BY ID) FORMUL 1BY C7 H12 N2 O6 P2 RESIDUE 1BZ 29 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 N1 C6 CONECT N1 3 C2 C3 O2 CONECT C3 3 N1 C4 O1 CONECT C4 3 C3 C5 H3 CONECT C5 3 C1 C4 C13 CONECT O1 1 C3 CONECT C6 4 C2 C10 H5 H6 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 C11 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 H11 CONECT C13 4 C5 H12 H13 H14 CONECT O2 2 N1 H15 CONECT H1 1 C1 CONECT H3 1 C4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 O2 END HET 1BZ 29 HETNAM 1BZ 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one FORMUL 1BZ C13 H13 N1 O2 RESIDUE 1C0 65 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 3 C03 C06 C30 CONECT C06 3 C05 O07 C34 CONECT O07 2 C06 C08 CONECT C08 3 O07 C09 C30 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 N11 C28 CONECT N11 3 C10 C12 S24 CONECT C12 4 N11 C13 H6 H7 CONECT C13 3 C12 C14 C23 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 C20 CONECT C16 4 C15 O17 H9 H10 CONECT O17 2 C16 B18 CONECT B18 3 O17 O19 C20 CONECT O19 2 B18 H11 CONECT C20 3 C15 B18 C21 CONECT C21 3 C20 F22 C23 CONECT F22 1 C21 CONECT C23 3 C13 C21 H12 CONECT S24 4 N11 C25 O26 O27 CONECT C25 4 S24 H13 H14 H15 CONECT O26 1 S24 CONECT O27 1 S24 CONECT C28 3 C10 C29 C31 CONECT C29 3 C28 C30 H16 CONECT C30 3 C05 C08 C29 CONECT C31 4 C28 C32 C33 H17 CONECT C32 4 C31 C33 H18 H19 CONECT C33 4 C31 C32 H20 H21 CONECT C34 3 C06 C35 C40 CONECT C35 3 C34 C36 H22 CONECT C36 3 C35 C37 H23 CONECT C37 3 C36 F38 C39 CONECT F38 1 C37 CONECT C39 3 C37 C40 H24 CONECT C40 3 C34 C39 H25 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C09 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 O19 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C29 CONECT H17 1 C31 CONECT H18 1 C32 CONECT H19 1 C32 CONECT H20 1 C33 CONECT H21 1 C33 CONECT H22 1 C35 CONECT H23 1 C36 CONECT H24 1 C39 CONECT H25 1 C40 END HET 1C0 65 HETNAM 1C0 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-b HETNAM 2 1C0 enzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-flu HETNAM 3 1C0 orophenyl)-N-methyl-1-benzofuran-3-carboxamide FORMUL 1C0 C28 H25 B1 F2 N2 O6 S1 RESIDUE 1C1 48 CONECT N01 3 C02 H1 H2 CONECT C02 3 N01 N03 N28 CONECT N03 3 C02 C04 H3 CONECT C04 4 N03 C05 H4 H5 CONECT C05 4 C04 C06 C13 H6 CONECT C06 4 C05 C07 H7 H8 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H9 CONECT C09 3 C08 C10 H10 CONECT C10 3 C09 C11 H11 CONECT C11 3 C10 C12 H12 CONECT C12 3 C07 C11 C13 CONECT C13 4 C05 C12 N14 H13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 O16 C17 CONECT O16 1 C15 CONECT C17 3 C15 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H15 CONECT C20 3 N19 C21 C27 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 F23 C24 CONECT F23 1 C22 CONECT C24 3 C22 CL1 C26 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H17 CONECT C27 3 C20 C26 H18 CONECT N28 3 C02 H19 H20 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 N03 CONECT H4 1 C04 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C06 CONECT H8 1 C06 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H15 1 N19 CONECT H16 1 C21 CONECT H17 1 C26 CONECT H18 1 C27 CONECT H19 1 N28 CONECT H20 1 N28 END HET 1C1 48 HETSYN 1C1 [amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoy HETSYN 2 1C1 l]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)me HETSYN 3 1C1 thylidene]azanium HETNAM 1C1 amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](ox HETNAM 2 1C1 o)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino) HETNAM 3 1C1 methanimi nium FORMUL 1C1 C19 H20 Cl1 F1 N5 O2 1+ RESIDUE 1C2 49 CONECT O6 2 S1 HO6 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 C15 HN3 CONECT C15 3 N3 C16 C14 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 C2 CONECT C12 4 C13 N2 H121 H122 CONECT N2 3 C12 C7 C4 CONECT C7 3 N2 O3 O2 CONECT O3 1 C7 CONECT O2 2 C7 C8 CONECT C8 4 O2 C11 C10 C9 CONECT C11 4 C8 H111 H112 H113 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT C4 4 N2 C5 C3 H4 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 C6 HN1 CONECT C6 4 N1 H61 H62 H63 CONECT C3 4 C4 C2 H31 H32 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H16 1 C16 CONECT H14 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H4 1 C4 CONECT HN1 1 N1 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H1 1 C1 END HET 1C2 49 HETNAM 1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUI HETNAM 2 1C2 NOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL 1C2 C16 H23 N3 O6 S1 RESIDUE 1C3 42 CONECT C2 3 C1 C3 H1 CONECT O2 2 C9 C8 CONECT C4 4 C3 N H17 H3 CONECT C5 3 C6 C3 H4 CONECT C6 3 C5 C8 O1 CONECT C9 4 O2 H5 H6 H7 CONECT C8 3 O2 C6 C1 CONECT C1 3 C2 C8 O20 CONECT O20 2 C1 C10 CONECT C10 4 O20 H8 H9 H10 CONECT O1 2 C6 C7 CONECT C7 4 O1 H11 H12 H13 CONECT C3 3 C2 C4 C5 CONECT N 3 C4 CD CA CONECT CD 4 N CG H15 H16 CONECT CA 4 N CB C HA CONECT CB 4 CA CG H18 H19 CONECT CG 4 CD CB H20 H21 CONECT C 3 CA O OXT CONECT O 1 C CONECT H1 1 C2 CONECT H17 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H15 1 CD CONECT H16 1 CD CONECT HA 1 CA CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CG CONECT H21 1 CG CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1C3 42 HETNAM 1C3 1-(3,4,5-trimethoxybenzyl)-L-proline FORMUL 1C3 C15 H21 N O5 RESIDUE 1C4 106 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 4 N9A C2B O4B H5 CONECT C2B 4 C1B O2B C3B H6 CONECT O2B 2 C2B H7 CONECT C3B 4 C2B O3B C4B H8 CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H9 CONECT O8A 1 P3B CONECT O9A 2 P3B H10 CONECT C4B 4 C3B O4B C5B H11 CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H12 H13 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A H14 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A H15 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H16 H17 CONECT CDP 4 CBP H18 H19 H20 CONECT CEP 4 CBP H21 H22 H23 CONECT CAP 4 CBP OAP C9P H24 CONECT OAP 2 CAP H25 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H26 CONECT C7P 4 N8P C6P H27 H28 CONECT C6P 4 C7P C5P H29 H30 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H31 CONECT C3P 4 N4P C2P H32 H33 CONECT C2P 4 C3P S1P H34 H35 CONECT S1P 2 C2P C8 CONECT CA 4 C CB N2 H36 CONECT C 3 CA OXT O CONECT OXT 2 C H37 CONECT O 1 C CONECT CB 4 CA CG H38 H39 CONECT CG 4 CB CD H40 H41 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H42 CONECT OE2 1 CD CONECT C7 3 C8 O7 N2 CONECT C8 4 S1P C7 H43 H44 CONECT O7 1 C7 CONECT N2 3 CA C7 H45 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 C1B CONECT H6 1 C2B CONECT H7 1 O2B CONECT H8 1 C3B CONECT H9 1 O7A CONECT H10 1 O9A CONECT H11 1 C4B CONECT H12 1 C5B CONECT H13 1 C5B CONECT H14 1 O1A CONECT H15 1 O5A CONECT H16 1 CCP CONECT H17 1 CCP CONECT H18 1 CDP CONECT H19 1 CDP CONECT H20 1 CDP CONECT H21 1 CEP CONECT H22 1 CEP CONECT H23 1 CEP CONECT H24 1 CAP CONECT H25 1 OAP CONECT H26 1 N8P CONECT H27 1 C7P CONECT H28 1 C7P CONECT H29 1 C6P CONECT H30 1 C6P CONECT H31 1 N4P CONECT H32 1 C3P CONECT H33 1 C3P CONECT H34 1 C2P CONECT H35 1 C2P CONECT H36 1 CA CONECT H37 1 OXT CONECT H38 1 CB CONECT H39 1 CB CONECT H40 1 CG CONECT H41 1 CG CONECT H42 1 OE1 CONECT H43 1 C8 CONECT H44 1 C8 CONECT H45 1 N2 END HET 1C4 106 HETNAM 1C4 (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-puri HETNAM 2 1C4 n-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl] HETNAM 3 1C4 -3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-tri HETNAM 4 1C4 oxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda HETNAM 5 1C4 ~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non- HETNAM 6 1C4 preferred name) FORMUL 1C4 C28 H45 N8 O21 P3 S1 RESIDUE 1C5 80 CONECT C1 4 C2 C6 H11 H12A CONECT C2 4 C1 C3 H21A H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT C7 4 C4 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 N2 H9 CONECT C10 3 C9 N1 O1 CONECT C11 3 C12 N2 O2 CONECT C12 4 C11 C13 N3 H12 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 O3 O4 CONECT C16 3 C17 N3 O5 CONECT C17 4 C16 C18 N4 H17 CONECT C18 4 C17 C19 H181 H182 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 O4P CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT C25 3 C26 N4 O6 CONECT C26 4 C25 H261 H262 H263 CONECT N1 3 C10 HN11 HN12 CONECT N2 3 C9 C11 HN2 CONECT N3 3 C12 C16 HN3 CONECT N4 3 C17 C25 HN4 CONECT O1 1 C10 CONECT O2 1 C11 CONECT O3 1 C15 CONECT O4 2 C15 HO4 CONECT O5 1 C16 CONECT O6 1 C25 CONECT O4P 2 C22 P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT P 4 O4P O1P O2P O3P CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21A 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 CONECT HOP2 1 O2P CONECT HOP3 1 O3P END HET 1C5 80 HETNAM 1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYL HETNAM 2 1C5 METHYL]ALANINYL]-AMINE FORMUL 1C5 C26 H39 N4 O10 P1 RESIDUE 1C6 42 CONECT S 2 CB CF1 CONECT CB 4 S CG H1 H2 CONECT CG 3 CB CD1 N1 CONECT CD1 3 CG C3 CE1 CONECT C3 4 CD1 H3 H4 H5 CONECT CE1 3 CD1 O2 CZ CONECT O2 2 CE1 C2 CONECT C2 4 O2 H6 H7 H8 CONECT CZ 3 CE1 C1 CE2 CONECT C1 4 CZ H9 H10 H11 CONECT CE2 3 CZ N1 H12 CONECT N1 2 CG CE2 CONECT CF1 3 S NV NE1 CONECT NV 3 CF1 CX2 H13 CONECT CX2 3 NV CS2 CE3 CONECT CS2 3 CX2 NE1 CZ2 CONECT NE1 2 CF1 CS2 CONECT CE3 3 CX2 CZ3 H15 CONECT CZ3 3 CE3 O3 CH2 CONECT O3 2 CZ3 C4 CONECT C4 4 O3 H16 H17 H18 CONECT CH2 3 CZ3 CZ2 H19 CONECT CZ2 3 CS2 CH2 H20 CONECT H1 1 CB CONECT H2 1 CB CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 CE2 CONECT H13 1 NV CONECT H15 1 CE3 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 CH2 CONECT H20 1 CZ2 END HET 1C6 42 HETSYN 1C6 omeprazole; prilosec HETNAM 1C6 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methy HETNAM 2 1C6 l]sulfanyl}-1H-benzimidazole FORMUL 1C6 C17 H19 N3 O2 S RESIDUE 1C7 56 CONECT O18 1 C8 CONECT C8 3 O18 N7 C9 CONECT N7 3 C8 C19 C2 CONECT C19 4 N7 H1 H2 H3 CONECT C2 3 N7 C3 C1 CONECT C9 4 C8 C16 N10 H4 CONECT C16 4 C9 C17 H5 H6 CONECT C17 4 C16 H7 H8 H9 CONECT N10 3 C9 C11 C3 CONECT C11 4 N10 C15 C12 H10 CONECT C15 4 C11 C14 H11 H12 CONECT C14 4 C15 C13 H13 H14 CONECT C13 4 C14 C12 H15 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C3 3 C2 N10 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N20 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H19 CONECT N20 3 C5 C24 C21 CONECT C24 3 N20 C23 H20 CONECT C23 3 C24 N22 H21 CONECT N22 2 C23 C21 CONECT C21 3 N20 N22 C25 CONECT C25 3 C21 C30 C26 CONECT C30 3 C25 C29 H22 CONECT C29 3 C30 C28 H23 CONECT C28 3 C29 C27 H24 CONECT C27 3 C28 C26 H25 CONECT C26 3 C25 C27 H26 CONECT H1 1 C19 CONECT H2 1 C19 CONECT H3 1 C19 CONECT H4 1 C9 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C11 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C1 CONECT H20 1 C24 CONECT H21 1 C23 CONECT H22 1 C30 CONECT H23 1 C29 CONECT H24 1 C28 CONECT H25 1 C27 CONECT H26 1 C26 END HET 1C7 56 HETNAM 1C7 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imid HETNAM 2 1C7 azol-1-yl)-7,8-dihydropteridin-6(5H)-one FORMUL 1C7 C23 H26 N6 O1 RESIDUE 1C8 52 CONECT O12 1 C9 CONECT C9 3 O12 N10 C8 CONECT N10 3 C9 C11 C2 CONECT C11 4 N10 H1 H2 H3 CONECT C2 3 N10 C3 C1 CONECT C8 4 C9 C13 N7 H4 CONECT C13 4 C8 C14 H5 H6 CONECT C14 4 C13 H7 H8 H9 CONECT N7 3 C8 C15 C3 CONECT C15 4 N7 C19 C16 H10 CONECT C19 4 C15 C18 H11 H12 CONECT C18 4 C19 C17 H13 H14 CONECT C17 4 C18 C16 H15 H16 CONECT C16 4 C15 C17 H17 H18 CONECT C3 3 C2 N7 N4 CONECT N4 2 C3 C5 CONECT C5 3 N4 N6 N20 CONECT N6 2 C5 C1 CONECT C1 3 C2 N6 H19 CONECT N20 3 C5 C24 C21 CONECT C24 3 N20 C23 H20 CONECT C23 3 C24 N22 H21 CONECT N22 2 C23 C21 CONECT C21 3 N20 N22 C25 CONECT C25 3 C21 C29 N26 CONECT C29 3 C25 S28 H22 CONECT S28 2 C29 C27 CONECT C27 3 S28 N26 H23 CONECT N26 2 C25 C27 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C1 CONECT H20 1 C24 CONECT H21 1 C23 CONECT H22 1 C29 CONECT H23 1 C27 END HET 1C8 52 HETNAM 1C8 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4 HETNAM 2 1C8 -yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one FORMUL 1C8 C20 H23 N7 O1 S1 RESIDUE 1C9 58 CONECT C1 3 C2 C6 N13 CONECT C2 3 C1 C3 O11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H6 CONECT N7 2 C4 C8 CONECT C8 3 N7 N9 H8 CONECT N9 2 C8 C10 CONECT C10 3 C5 N9 N14 CONECT N14 3 C10 C15 HN14 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 CL CONECT C18 3 C17 C19 F21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT F21 1 C18 CONECT CL 1 C17 CONECT O11 2 C2 C12 CONECT C12 4 O11 H12 H12A H12B CONECT N13 3 C1 C26 HN13 CONECT C26 3 N13 C24 O27 CONECT C24 3 C26 C23 H24 CONECT C23 3 C24 C25 H23 CONECT C25 4 C23 N33 H25 H25A CONECT N33 3 C25 C30 C34 CONECT O27 1 C26 CONECT C30 4 N33 C31 H161 H17 CONECT C31 4 C30 C32 H18 H191 CONECT C32 4 C31 C33 H201 H21 CONECT C33 4 C32 C34 H22 H231 CONECT C34 4 N33 C33 H241 H251 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H3 1 C3 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN14 1 N14 CONECT HN13 1 N13 CONECT H161 1 C30 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H191 1 C31 CONECT H201 1 C32 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H231 1 C33 CONECT H241 1 C34 CONECT H251 1 C34 END HET 1C9 58 HETSYN 1C9 Dacomitinib HETNAM 1C9 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyqui HETNAM 2 1C9 nazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide FORMUL 1C9 C24 H25 Cl F N5 O2 RESIDUE 1CA 54 CONECT C1 4 C2 C10 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H181 H182 H183 CONECT C19 4 C10 H191 H192 H193 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 O21 H211 H212 CONECT O3 1 C3 CONECT O20 1 C20 CONECT O21 2 C21 HO CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HO 1 O21 END HET 1CA 54 HETSYN 1CA 4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE HETNAM 1CA DESOXYCORTICOSTERONE FORMUL 1CA C21 H30 O3 RESIDUE 1CB 17 CONECT C2 4 C1 C3 H21 H22 CONECT C1 4 C2 C4 N2 H1 CONECT C4 4 C1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C2 C5 H31 H32 CONECT N2 3 C1 HN21 HN22 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H1 1 C1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1CB 17 HETNAM 1CB CYCLOPENTANAMINE FORMUL 1CB C5 H11 N1 RESIDUE 1CC 37 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'' H5' CONECT C4' 4 C5' C3' O4' H4' CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C3' C1' H2'' H2' CONECT C1' 4 C2' O4' N1 H1' CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C5 3 C6 C4 C21 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H42 H41 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C21 3 C5 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H5 CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT H5'' 1 C5' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT H42 1 N4 CONECT H41 1 N4 CONECT H5 1 O23 CONECT HO3' 1 O3' CONECT OP3 2 P HOP3 CONECT HOP3 1 OP3 END HET 1CC 37 HETNAM 1CC 5-carboxy-2'-deoxycytidine monophosphate FORMUL 1CC C10 H14 N3 O9 P RESIDUE 1CD 51 CONECT C1 4 C6 H11A H12 H13A CONECT N2 3 C3 C6 C30 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 C5 O12 H4 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 N2 C5 H6 CONECT C7 3 C8 C9 N10 CONECT C8 3 C7 C11 O12 CONECT C9 3 C7 C13 N14 CONECT N10 2 C7 C15 CONECT C11 3 C8 C16 H11 CONECT O12 2 C4 C8 CONECT C13 3 C9 C16 H13 CONECT N14 3 C9 C17 H14 CONECT C15 3 N10 C17 C18 CONECT C16 3 C11 C13 H16 CONECT C17 3 N14 C15 O19 CONECT C18 3 C15 C20 C21 CONECT O19 1 C17 CONECT C20 3 C18 C22 N23 CONECT C21 3 C18 C24 H21 CONECT C22 3 C20 C25 C26 CONECT N23 3 C20 N27 H23 CONECT C24 3 C21 C26 H24 CONECT C25 3 C22 N27 O29 CONECT C26 3 C22 C24 H26 CONECT N27 3 N23 C25 C28 CONECT C28 4 N27 C30 H281 H282 CONECT O29 1 C25 CONECT C30 4 N2 C28 H301 H302 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 N14 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H23 1 N23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1CD 51 HETSYN 1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B, HETSYN 2 1CD F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7 HETSYN 3 1CD ,8,11,12- TETRAHYDRO-10-METHYL-,(10R,12S) HETNAM 1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYC HETNAM 2 1CD LO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2, HETNAM 3 1CD 4,6,17(25 ),18,20-HEPTAENE-23,26-DIONE FORMUL 1CD C22 H21 N5 O3 RESIDUE 1CE 32 CONECT O20 1 C12 CONECT C12 3 O20 N7 C11 CONECT N7 3 C12 C6 C8 CONECT C6 4 N7 C3 H6 H6A CONECT C3 3 C6 N2 N4 CONECT N2 2 C3 N1 CONECT N4 3 C3 N5 HN4 CONECT N5 2 N4 N1 CONECT N1 2 N2 N5 CONECT C11 3 C12 C13 C10 CONECT C13 3 C11 C16 C14 CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C14 H19 H19A CONECT C14 3 C13 C19 S15 CONECT S15 2 C14 C10 CONECT C10 3 C11 S15 N9 CONECT N9 2 C10 C8 CONECT C8 3 N7 N9 H8 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN4 1 N4 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H8 1 C8 END HET 1CE 32 HETNAM 1CE 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzoth HETNAM 2 1CE ieno[2,3-d]pyrimidin-4(3H)-one FORMUL 1CE C12 H12 N6 O1 S1 RESIDUE 1CF 30 CONECT C4 4 C5 C3 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 H61 H62 H63 CONECT C11 4 C12 O11 H11 H12 CONECT C12 4 C11 O1 H21 H22 CONECT C3 4 C4 C2 O3 H3 CONECT O11 2 C11 H6 CONECT C1 4 C2 O5 O1 H1 CONECT C2 4 C3 C1 O2 H2 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O1 2 C12 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H3 1 C3 CONECT H6 1 O11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 1CF 30 HETSYN 1CF 2-hydroxyethyl 6-deoxy-beta-L-galactoside; 2-hydroxyeth HETSYN 2 1CF yl 6-deoxy-L-galactoside; 2-hydroxyethyl 6-deoxy-galact HETSYN 3 1CF oside HETNAM 1CF 2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside FORMUL 1CF C8 H16 O6 RESIDUE 1CG 52 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 N8 CONECT C6 3 C5 C1 H2 CONECT C13 3 C12 O30 N27 CONECT C15 3 C20 C16 C14 CONECT C17 3 C18 C16 H3 CONECT C20 3 C15 C19 H4 CONECT C22 3 C23 O24 N21 CONECT C28 3 C29 C31 N27 CONECT O26 2 C23 H5 CONECT C23 3 C22 O26 O25 CONECT O25 1 C23 CONECT O24 1 C22 CONECT N21 3 C22 C18 H6 CONECT C18 3 C17 N21 C19 CONECT C16 3 C15 C17 H7 CONECT C19 3 C20 C18 H8 CONECT C14 4 C15 C12 H9 H10 CONECT C12 4 C13 C14 S9 H11 CONECT S9 4 C12 O10 O11 N8 CONECT O10 1 S9 CONECT O11 1 S9 CONECT N8 3 C5 S9 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C3 F7 C1 CONECT F7 1 C2 CONECT C1 3 C6 C2 H14 CONECT O30 2 C13 C29 CONECT C29 3 C28 O30 C34 CONECT C34 3 C29 C33 H15 CONECT C33 3 C34 C32 H16 CONECT C32 3 C33 C31 H17 CONECT C31 3 C28 C32 H18 CONECT N27 2 C13 C28 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 O26 CONECT H6 1 N21 CONECT H7 1 C16 CONECT H8 1 C19 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C12 CONECT H12 1 N8 CONECT H13 1 C3 CONECT H14 1 C1 CONECT H15 1 C34 CONECT H16 1 C33 CONECT H17 1 C32 CONECT H18 1 C31 END HET 1CG 52 HETNAM 1CG [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)su HETNAM 2 1CG lfamoyl]ethyl}phenyl)amino](oxo)acetic acid FORMUL 1CG C23 H18 F1 N3 O6 S1 RESIDUE 1CH 46 CONECT O17 2 C15 H1 CONECT C15 3 O17 O16 C14 CONECT O16 1 C15 CONECT C14 4 C15 C18 N13 H2 CONECT C18 4 C14 C19 H3 H4 CONECT C19 3 C18 C24 C20 CONECT C24 3 C19 C23 H5 CONECT C23 3 C24 C22 H6 CONECT C22 3 C23 C21 H7 CONECT C21 3 C22 C20 H8 CONECT C20 3 C19 C21 H9 CONECT N13 3 C14 C10 H10 CONECT C10 3 N13 N9 C3 CONECT N9 2 C10 C8 CONECT C8 4 N9 C12 C11 C7 CONECT C12 4 C8 H11 H12 H13 CONECT C11 4 C8 H14 H15 H16 CONECT C7 4 C8 C2 H17 H18 CONECT C2 3 C7 C3 C1 CONECT C3 3 C10 C2 C4 CONECT C4 3 C3 C5 H19 CONECT C5 3 C4 C6 H20 CONECT C6 3 C5 C1 H21 CONECT C1 3 C2 C6 H22 CONECT H1 1 O17 CONECT H2 1 C14 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C24 CONECT H6 1 C23 CONECT H7 1 C22 CONECT H8 1 C21 CONECT H9 1 C20 CONECT H10 1 N13 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C7 CONECT H18 1 C7 CONECT H19 1 C4 CONECT H20 1 C5 CONECT H21 1 C6 CONECT H22 1 C1 END HET 1CH 46 HETNAM 1CH N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylal HETNAM 2 1CH anine FORMUL 1CH C20 H22 N2 O2 RESIDUE 1CI 19 CONECT C11 3 C10 C6 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 CL C8 CONECT CL 1 C9 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C11 C7 N1 CONECT N1 3 C6 C5 C2 CONECT C5 3 N1 C4 H5 CONECT C4 3 C5 N3 H4 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET 1CI 19 HETNAM 1CI 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE FORMUL 1CI C9 H7 Cl1 N2 RESIDUE 1CJ 26 CONECT O1 2 C1 H1 CONECT C1 4 O1 O2 C2 H2 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H3 H4 CONECT C10 4 C9 H5 H6 H7 CONECT C2 3 C1 C8 C3 CONECT C8 3 C2 N2 H8 CONECT N2 2 C8 N1 CONECT N1 3 N2 C3 C7 CONECT C3 3 C2 N1 C4 CONECT C7 3 N1 C6 H9 CONECT C6 3 C7 C5 H10 CONECT C5 3 C6 C4 H11 CONECT C4 3 C3 C5 H12 CONECT H1 1 O1 CONECT H2 1 C1 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C5 CONECT H12 1 C4 END HET 1CJ 26 HETNAM 1CJ (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol FORMUL 1CJ C10 H12 N2 O2 RESIDUE 1CK 26 CONECT N1I 2 N1K CAP CONECT N1J 3 CAL CAP HN1J CONECT N1K 3 N1I CAM H10 CONECT CAA 4 CAM HAA HAAA HAAB CONECT OAB 1 CAL CONECT BRAC 1 CAN CONECT CAD 3 CAF CAN HAD CONECT CAE 3 CAG CAN HAE CONECT CAF 3 CAD CAO HAF CONECT CAG 3 CAE CAO HAG CONECT CAH 3 CAM CAP HAH CONECT CAL 3 N1J OAB CAO CONECT CAM 3 N1K CAA CAH CONECT CAN 3 BRAC CAD CAE CONECT CAO 3 CAF CAG CAL CONECT CAP 3 N1I N1J CAH CONECT HN1J 1 N1J CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT H10 1 N1K END HET 1CK 26 HETNAM 1CK 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide FORMUL 1CK C11 H10 Br1 N3 O1 RESIDUE 1CL 15 CONECT S1 4 FE1 FE2 FE4 FE8 CONECT FE1 3 S1 S2A S3A CONECT FE2 3 S1 S2A S4A CONECT FE3 3 S2A S3A S4A CONECT FE4 3 S1 S3A S4A CONECT FE5 2 S2B S4B CONECT FE6 2 S2B S3B CONECT FE7 3 S2B S3B S4B CONECT FE8 3 S1 S3B S4B CONECT S2A 3 FE1 FE2 FE3 CONECT S2B 3 FE5 FE6 FE7 CONECT S3A 3 FE1 FE3 FE4 CONECT S3B 3 FE6 FE7 FE8 CONECT S4A 3 FE2 FE3 FE4 CONECT S4B 3 FE5 FE7 FE8 END HET 1CL 15 HETNAM 1CL FE(8)-S(7) CLUSTER, OXIDIZED FORMUL 1CL Fe8 S7 RESIDUE 1CM 34 CONECT O23 1 C22 CONECT C22 3 O23 C31 N21 CONECT C31 4 C22 C36 C32 H31 CONECT C36 4 C31 C35 H361 H362 CONECT C35 4 C36 H351 H352 H353 CONECT C33 3 C32 C11 H33 CONECT C32 3 C31 C33 C10 CONECT C41 3 C42 C10 H41 CONECT C42 3 C41 C11 H42 CONECT N21 3 C22 C14 H21 CONECT C14 3 N21 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C11 3 C33 C42 H11 CONECT C16 3 C15 N11 H16 CONECT N11 2 C16 C12 CONECT C12 3 N11 C13 H12 CONECT C10 3 C32 C41 H10 CONECT C13 3 C14 C12 H13 CONECT H31 1 C31 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H33 1 C33 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H21 1 N21 CONECT H15 1 C15 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H13 1 C13 END HET 1CM 34 HETNAM 1CM (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE FORMUL 1CM C15 H16 N2 O1 RESIDUE 1CN 29 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 S3 HN4 CONECT S3 4 N4 O3 O4 C3 CONECT O3 1 S3 CONECT O4 1 S3 CONECT C4 3 C5 C3 H4 CONECT C8 3 C6 C3 H8 CONECT C5 3 C4 C7 F CONECT C7 3 C5 C6 N5 CONECT C6 3 C8 C7 CL CONECT C3 3 S3 C4 C8 CONECT F 1 C5 CONECT CL 1 C6 CONECT N5 3 C7 HN51 HN52 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN4 1 N4 CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN51 1 N5 CONECT HN52 1 N5 END HET 1CN 29 HETNAM 1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1, HETNAM 2 1CN 3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1CN C8 H7 Cl1 F1 N5 O4 S3 RESIDUE 1CO 22 CONECT C2 4 C3 C1 H1 H2 CONECT C6 4 C3 H3 H4 H5 CONECT C5 3 C4 O4 O3 CONECT C4 4 C5 C3 H6 H7 CONECT C3 4 C2 C6 C4 O7 CONECT C1 4 C2 S2 H8 H9 CONECT O4 2 C5 H10 CONECT O3 1 C5 CONECT O7 2 C3 H11 CONECT S2 2 C1 H12 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 O4 CONECT H11 1 O7 CONECT H12 1 S2 END HET 1CO 22 HETNAM 1CO (3S)-3-hydroxy-3-methyl-5-sulfanylpentanoic acid FORMUL 1CO C6 H12 O3 S1 RESIDUE 1CP 92 CONECT O18 2 C43 H18 CONECT C43 3 O18 O28 C42 CONECT O28 1 C43 CONECT C42 4 C43 C41 H421 H422 CONECT C41 4 C42 C8 H411 H412 CONECT C8 3 C41 C7 C9 CONECT C7 3 C8 C7A C6 CONECT C7A 4 C7 H7A1 H7A2 H7A3 CONECT C9 3 C8 C10 N22 CONECT C10 4 C9 C11 H101 H102 CONECT N22 3 C9 C6 H22 CONECT C6 3 C7 N22 C5 CONECT C5 4 C6 C4 H51 H52 CONECT C4 3 C5 N21 C3 CONECT N21 3 C4 C1 H21 CONECT C3 3 C4 C31 C2 CONECT C31 4 C3 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 3 C32 O23 O13 CONECT O23 1 C33 CONECT O13 2 C33 H13 CONECT C2 3 C3 C2A C1 CONECT C2A 4 C2 H2A1 H2A2 H2A3 CONECT C1 3 N21 C2 C20 CONECT C20 4 C1 C19 H201 H202 CONECT C19 3 C20 N24 C18 CONECT N24 3 C19 C16 H24 CONECT C18 3 C19 C61 C17 CONECT C61 4 C18 C62 H611 H612 CONECT C62 4 C61 C63 H621 H622 CONECT C63 3 C62 O1R O2R CONECT O1R 2 C63 H1R CONECT O2R 1 C63 CONECT C17 3 C18 C86 C16 CONECT C86 4 C17 H861 H862 H863 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 H151 H152 CONECT C14 3 C15 N23 C13 CONECT N23 3 C14 C11 H23 CONECT C11 3 C10 N23 C12 CONECT C12 3 C11 C81 C13 CONECT C81 4 C12 H811 H812 H813 CONECT C13 3 C14 C12 C91 CONECT C91 4 C13 C92 H911 H912 CONECT C92 4 C91 C53 H921 H922 CONECT C53 3 C92 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT H18 1 O18 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H7A3 1 C7A CONECT H101 1 C10 CONECT H102 1 C10 CONECT H22 1 N22 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H21 1 N21 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H13 1 O13 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H201 1 C20 CONECT H202 1 C20 CONECT H24 1 N24 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H621 1 C62 CONECT H622 1 C62 CONECT H1R 1 O1R CONECT H861 1 C86 CONECT H862 1 C86 CONECT H863 1 C86 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H23 1 N23 CONECT H811 1 C81 CONECT H812 1 C81 CONECT H813 1 C81 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H1M 1 O1M END HET 1CP 92 HETNAM 1CP COPROPORPHYRINOGEN I FORMUL 1CP C36 H44 N4 O8 RESIDUE 1CQ 44 CONECT CAO 3 CAP CAF H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAY CAR CONECT OAY 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAF H5 CONECT CAF 3 CAO CAS CAB CONECT CAB 3 CAF CAC CAA CONECT CAC 3 CAB CAG NAD CONECT CAG 3 CAC CAT CAX CONECT CAT 3 CAG CAU H6 CONECT CAU 3 CAT CAV H7 CONECT CAV 3 CAU OAZ CAW CONECT OAZ 2 CAV H8 CONECT CAW 3 CAV CAX H9 CONECT CAX 3 CAG CAW H10 CONECT NAD 3 CAC NAE H11 CONECT NAE 2 NAD CAA CONECT CAA 3 CAB NAE NAH CONECT NAH 3 CAA CAI H12 CONECT CAI 3 NAH CAJ CAN CONECT CAJ 3 CAI CAK H13 CONECT CAK 3 CAJ CAL H14 CONECT CAL 3 CAK OBA CAM CONECT OBA 2 CAL H15 CONECT CAM 3 CAL CAN H16 CONECT CAN 3 CAI CAM H17 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAY CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 CAT CONECT H7 1 CAU CONECT H8 1 OAZ CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 NAD CONECT H12 1 NAH CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 OBA CONECT H16 1 CAM CONECT H17 1 CAN END HET 1CQ 44 HETNAM 1CQ 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}d HETNAM 2 1CQ iphenol FORMUL 1CQ C21 H17 N3 O3 RESIDUE 1CR 177 CONECT C01 4 C02 C21 H01 H01A CONECT C02 3 C01 C03 C07 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 O01 CONECT C05 3 C04 C06 O02 CONECT C06 3 C05 C07 H06 CONECT C07 3 C02 C06 C08 CONECT C08 4 C07 C09 H08 H08A CONECT C09 3 C08 C10 C14 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 O04 CONECT C12 3 C11 C13 O05 CONECT C13 3 C12 C14 H13 CONECT C14 3 C09 C13 C15 CONECT C15 4 C14 C16 H15 H15A CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 O07 CONECT C19 3 C18 C20 O08 CONECT C20 3 C19 C21 H20 CONECT C21 3 C01 C16 C20 CONECT C22 4 C23 C42 H22 H22A CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 O09 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 C29 CONECT C29 4 C28 C30 H29 H29A CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 O03 CONECT C33 3 C32 C34 O11 CONECT C34 3 C33 C35 H34 CONECT C35 3 C30 C34 C36 CONECT C36 4 C35 C37 H36 H36A CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C40 O06 CONECT C40 3 C39 C41 O12 CONECT C41 3 C40 C42 H41 CONECT C42 3 C22 C37 C41 CONECT C46 4 O04 H46 H46A H46B CONECT C47 4 C51 O06 H47 H47A CONECT C51 4 C47 O05 H51 H51A CONECT C52 4 C60 O08 H52 H52A CONECT C56 4 C58 O03 H56 H56A CONECT C57 4 O01 H57 H57A H57B CONECT C58 4 C56 O02 H58 H58A CONECT C59 4 O07 H59 H59A H59B CONECT C60 4 C52 O09 H60 H60A CONECT O01 2 C04 C57 CONECT O02 2 C05 C58 CONECT O03 2 C32 C56 CONECT O04 2 C11 C46 CONECT O05 2 C12 C51 CONECT O06 2 C39 C47 CONECT O07 2 C18 C59 CONECT O08 2 C19 C52 CONECT O09 2 C25 C60 CONECT O10 2 C26 C70 CONECT O11 2 C33 CT5 CONECT O12 2 C40 CT3 CONECT C61 3 C62 C67 S1 CONECT C62 3 C61 C64 H62 CONECT C64 3 C62 C65 H64 CONECT C65 3 C64 C66 C68 CONECT C66 3 C65 C67 H66 CONECT C67 3 C61 C66 H67 CONECT C68 4 C65 C69 H68 H68A CONECT C69 4 C68 N4 H69 H69A CONECT N1 3 S1 HN1 HN1A CONECT O13 1 S1 CONECT O14 1 S1 CONECT S1 4 C61 N1 O13 O14 CONECT C70 4 O10 C71 H70 H70A CONECT C71 3 C70 C72 N2 CONECT C72 3 C71 N4 H72 CONECT N2 2 C71 N3 CONECT N3 2 N2 N4 CONECT N4 3 C69 C72 N3 CONECT CT5 4 O11 CN5 HT5 HT5A CONECT CN5 3 CT5 CN6 NN7 CONECT CN6 3 CN5 NN9 HN6 CONECT NN7 2 CN5 NN8 CONECT NN8 2 NN7 NN9 CONECT NN9 3 CN6 NN8 CI5 CONECT CI5 4 NN9 CI6 HI5 HI5A CONECT CI6 4 CI5 CO5 HI6 HI6A CONECT CO5 3 CI6 O51 O52 CONECT O51 1 CO5 CONECT O52 2 CO5 HO52 CONECT CO3 3 O31 O32 CI4 CONECT O31 2 CO3 HO31 CONECT O32 1 CO3 CONECT CI3 4 CI4 NN6 HI3 HI3A CONECT CI4 4 CO3 CI3 HI4 HI4A CONECT NN4 2 NN5 CN3 CONECT NN5 2 NN4 NN6 CONECT NN6 3 CI3 NN5 CN4 CONECT CT3 4 O12 CN3 HT3 HT3A CONECT CN3 3 NN4 CT3 CN4 CONECT CN4 3 NN6 CN3 HN4 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H03 1 C03 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H46B 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H56 1 C56 CONECT H56A 1 C56 CONECT H57 1 C57 CONECT H57A 1 C57 CONECT H57B 1 C57 CONECT H58 1 C58 CONECT H58A 1 C58 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H60 1 C60 CONECT H60A 1 C60 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H68 1 C68 CONECT H68A 1 C68 CONECT H69 1 C69 CONECT H69A 1 C69 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H70 1 C70 CONECT H70A 1 C70 CONECT H72 1 C72 CONECT HT5 1 CT5 CONECT HT5A 1 CT5 CONECT HN6 1 CN6 CONECT HI5 1 CI5 CONECT HI5A 1 CI5 CONECT HI6 1 CI6 CONECT HI6A 1 CI6 CONECT HO52 1 O52 CONECT HO31 1 O31 CONECT HI3 1 CI3 CONECT HI3A 1 CI3 CONECT HI4 1 CI4 CONECT HI4A 1 CI4 CONECT HT3 1 CT3 CONECT HT3A 1 CT3 CONECT HN4 1 CN4 END HET 1CR 177 HETSYN 1CR 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl HETSYN 2 1CR )ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46 HETSYN 3 1CR -hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~3 HETSYN 4 1CR 4,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta HETSYN 5 1CR -1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,4 HETSYN 6 1CR 0,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2 HETSYN 7 1CR ,3-triazole-4,1-diyl)}dipropanoic acid HETNAM 1CR PoPo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)b HETNAM 2 1CR enzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-tr HETNAM 3 1CR iazol-1-yl)propanoic acid]-cryptophane-A FORMUL 1CR C74 H74 N10 O18 S1 RESIDUE 1CS 35 CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT O4' 2 C5' C4' CONECT C4' 3 O4' N5' N3' CONECT N5' 2 C4' C6' CONECT C6' 3 N5' C7' N1' CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' N10 N3' CONECT N10 3 C2' C9 H10 CONECT C9 3 N10 O9 N8 CONECT O9 1 C9 CONECT N8 3 C9 S7 HN8 CONECT S7 4 N8 O7A O7B C2 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT C2 3 S7 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C2 C6 CL11 CONECT N3' 2 C4' C2' CONECT CL11 1 C1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' CONECT H10 1 N10 CONECT HN8 1 N8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1CS 35 HETNAM 1CS 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5- HETNAM 2 1CS TRIAZIN-2-YL)UREA FORMUL 1CS C12 H12 Cl1 N5 O4 S1 RESIDUE 1CT 38 CONECT OAA 1 CAS CONECT OAB 1 PAY CONECT OAC 2 PAY HOAC CONECT OAD 2 PAY HOAD CONECT FAE 1 CAX CONECT FAF 1 CAX CONECT FAG 1 CAX CONECT CAH 3 CAJ CAL HAH CONECT CAI 3 CAK CAM HAI CONECT CAJ 3 CAH CAN HAJ CONECT CAK 3 CAI CAO HAK CONECT CAL 3 CAH CAT HAL CONECT CAM 3 CAI CAU HAM CONECT CAN 3 CAJ CAV HAN CONECT CAO 3 CAK CAW HAO CONECT CAP 4 OAR CAS HAP HAPA CONECT NAQ 3 CAS CAT HNAQ CONECT OAR 2 CAP CAU CONECT CAS 3 OAA CAP NAQ CONECT CAT 3 CAL NAQ CAV CONECT CAU 3 CAM OAR CAW CONECT CAV 3 CAN CAT CAX CONECT CAW 3 CAO CAU PAY CONECT CAX 4 FAE FAF FAG CAV CONECT PAY 4 OAB OAC OAD CAW CONECT HOAC 1 OAC CONECT HOAD 1 OAD CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HNAQ 1 NAQ END HET 1CT 38 HETNAM 1CT [2-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethoxy)ph HETNAM 2 1CT enyl]phosphonic acid FORMUL 1CT C15 H13 F3 N1 O5 P1 RESIDUE 1CU 4 CONECT CU 1 O1 CONECT O1 3 CU HO11 HO12 CONECT HO11 1 O1 CONECT HO12 1 O1 END HET 1CU 4 HETNAM 1CU COPPER ION, 1 WATER COORDINATED FORMUL 1CU Cu1 H2 O1 2+ RESIDUE 1CV 104 CONECT C1 4 C2 S2 S1P H1 CONECT C2 4 C1 C3 H2 H2A CONECT S2 2 C1 HS2 CONECT C3 4 C2 C4 C6 O7 CONECT O3 1 C5 CONECT C4 4 C3 C5 H4 H4A CONECT O4 2 C5 HO4 CONECT C5 3 O3 C4 O4 CONECT C6 4 C3 H6 H6A H6B CONECT O7 2 C3 HO7 CONECT C1' 4 C2' O4' N9A H1' CONECT C10 4 O10 C11 C9P H10 CONECT O10 2 C10 HO10 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 O6A H12 H12A CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C11 H14 H14A H14B CONECT N1A 2 C2A C6A CONECT O1A 1 P1A CONECT P1A 4 O1A O2A O3A O5' CONECT S1P 2 C1 C2P CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C2A 3 N1A N3A H2AA CONECT O2A 2 P1A HO2A CONECT P2A 4 O3A O4A O5A O6A CONECT C2P 4 S1P C3P H2P H2PA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O7A O8A O9A CONECT N3A 2 C2A C4A CONECT O3A 2 P1A P2A CONECT C3P 4 C2P N4P H3P H3PA CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4A 3 N3A C5A N9A CONECT O4A 2 P2A HO4A CONECT N4P 3 C3P C5P HN4P CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P1A C5' CONECT C5A 3 C4A C6A N7A CONECT O5A 1 P2A CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A HN6A HN6B CONECT O6A 2 C12 P2A CONECT C6P 4 C5P C7P H6P H6PA CONECT N7A 2 C5A C8A CONECT O7A 1 P3' CONECT C7P 4 C6P N8P H7P H7PA CONECT C8A 3 N7A N9A H8A CONECT O8A 2 P3' HO8A CONECT N8P 3 C7P C9P HN8P CONECT N9A 3 C1' C4A C8A CONECT O9A 2 P3' HO9A CONECT C9P 3 C10 N8P O9P CONECT O9P 1 C9P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HS2 1 S2 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT HO7 1 O7 CONECT H1' 1 C1' CONECT H10 1 C10 CONECT HO10 1 O10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H2AA 1 C2A CONECT HO2A 1 O2A CONECT H2P 1 C2P CONECT H2PA 1 C2P CONECT H3' 1 C3' CONECT H3P 1 C3P CONECT H3PA 1 C3P CONECT H4' 1 C4' CONECT HO4A 1 O4A CONECT HN4P 1 N4P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HN6A 1 N6A CONECT HN6B 1 N6A CONECT H6P 1 C6P CONECT H6PA 1 C6P CONECT H7P 1 C7P CONECT H7PA 1 C7P CONECT H8A 1 C8A CONECT HO8A 1 O8A CONECT HN8P 1 N8P CONECT HO9A 1 O9A END HET 1CV 104 HETNAM 1CV (3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin HETNAM 2 1CV -9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]- HETNAM 3 1CV 3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-s HETNAM 4 1CV ulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphat HETNAM 5 1CV ricosan-23-oic acid 3,5-dioxide FORMUL 1CV C27 H46 N7 O19 P3 S2 RESIDUE 1CW 18 CONECT O 1 C5 CONECT C5 3 O O1 C4 CONECT O1 2 C5 H1 CONECT C4 3 C5 C3 C6 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C2 C H4 CONECT C6 3 C4 O2 C CONECT O2 2 C6 H5 CONECT C 3 C1 C6 N CONECT N 3 C H6 H7 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C1 CONECT H5 1 O2 CONECT H6 1 N CONECT H7 1 N END HET 1CW 18 HETNAM 1CW 3-amino-2-hydroxybenzoic acid FORMUL 1CW C7 H7 N1 O3 RESIDUE 1CX 36 CONECT N1 2 C3 C12 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 I1 CONECT C7 3 C8 C13 C12 CONECT C8 3 C7 C9 H8 CONECT C10 3 C9 C11 F1 CONECT C13 3 C7 O1 N2 CONECT C15 4 C14 O3 H15 H15A CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 F3 CONECT C3 3 N1 C4 C2 CONECT I1 1 C6 CONECT C9 3 C8 C10 H9 CONECT C11 4 C10 C12 F2 H11 CONECT C12 3 N1 C7 C11 CONECT F1 1 C10 CONECT F2 1 C11 CONECT F3 1 C2 CONECT O1 1 C13 CONECT N2 3 C13 O2 HN2 CONECT O2 2 N2 C14 CONECT C14 4 C15 O2 H14 H14A CONECT O3 2 C15 HO3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HO3 1 O3 END HET 1CX 36 HETNAM 1CX (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2 HETNAM 2 1CX -hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide FORMUL 1CX C15 H12 F3 I1 N2 O3 RESIDUE 1CY 31 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N7 CONECT N3 2 C2 C4 CONECT C4 3 N3 N5 N8 CONECT N5 3 C4 C6 C11 CONECT C6 4 N1 N5 C9 C10 CONECT N7 3 C2 HN7 HN7A CONECT N8 3 C4 HN8 HN8A CONECT C9 4 C6 H9 H9A H9B CONECT C10 4 C6 H10 H10A H10B CONECT C11 3 N5 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 CL17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT CL17 1 C14 CONECT HN7 1 N7 CONECT HN7A 1 N7 CONECT HN8 1 N8 CONECT HN8A 1 N8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 1CY 31 HETSYN 1CY Cycloguanil HETNAM 1CY 1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triaz HETNAM 2 1CY ine-2,4-diamine FORMUL 1CY C11 H14 Cl1 N5 RESIDUE 1CZ 102 CONECT O4 2 C5 H1 CONECT C5 3 O4 O3 C4 CONECT O3 1 C5 CONECT C4 4 C5 C3 H2 H3 CONECT C3 4 C4 O7 C6 C2 CONECT O7 2 C3 H4 CONECT C6 4 C3 H5 H6 H7 CONECT C2 4 C3 C1 H8 H9 CONECT C1 3 C2 S2P S1P CONECT S2P 1 C1 CONECT S1P 2 C1 C2P CONECT C2P 4 S1P C3P H10 H11 CONECT C3P 4 C2P N4P H12 H13 CONECT N4P 3 C3P C5P H14 CONECT C5P 3 N4P O5P C6P CONECT O5P 1 C5P CONECT C6P 4 C5P C7P H15 H16 CONECT C7P 4 C6P N8P H17 H18 CONECT N8P 3 C7P C9P H19 CONECT C9P 3 N8P O9P C10 CONECT O9P 1 C9P CONECT C10 4 C9P O10 C11 H20 CONECT O10 2 C10 H21 CONECT C11 4 C10 C13 C14 C12 CONECT C13 4 C11 H22 H23 H24 CONECT C14 4 C11 H25 H26 H27 CONECT C12 4 C11 O6A H28 H29 CONECT O6A 2 C12 P2A CONECT P2A 4 O6A O5A O4A O3A CONECT O5A 1 P2A CONECT O4A 2 P2A H30 CONECT O3A 2 P2A P1A CONECT P1A 4 O3A O1A O2A O5' CONECT O1A 2 P1A H31 CONECT O2A 1 P1A CONECT O5' 2 P1A C5' CONECT C5' 4 O5' C4' H32 H33 CONECT C4' 4 C5' C3' O4' H34 CONECT C3' 4 C4' O3' C2' H35 CONECT O3' 2 C3' P3' CONECT P3' 4 O3' O9A O8A O7A CONECT O9A 1 P3' CONECT O8A 2 P3' H36 CONECT O7A 2 P3' H37 CONECT C2' 4 C3' O2' C1' H38 CONECT O2' 2 C2' H39 CONECT C1' 4 C2' O4' N9A H40 CONECT O4' 2 C4' C1' CONECT N9A 3 C1' C8A C4A CONECT C8A 3 N9A N7A H41 CONECT N7A 2 C8A C5A CONECT C5A 3 N7A C4A C6A CONECT C4A 3 N9A C5A N3A CONECT C6A 3 C5A N6A N1A CONECT N6A 3 C6A H42 H43 CONECT N1A 2 C6A C2A CONECT C2A 3 N1A N3A H44 CONECT N3A 2 C4A C2A CONECT H1 1 O4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 O7 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C2P CONECT H11 1 C2P CONECT H12 1 C3P CONECT H13 1 C3P CONECT H14 1 N4P CONECT H15 1 C6P CONECT H16 1 C6P CONECT H17 1 C7P CONECT H18 1 C7P CONECT H19 1 N8P CONECT H20 1 C10 CONECT H21 1 O10 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 O4A CONECT H31 1 O1A CONECT H32 1 C5' CONECT H33 1 C5' CONECT H34 1 C4' CONECT H35 1 C3' CONECT H36 1 O8A CONECT H37 1 O7A CONECT H38 1 C2' CONECT H39 1 O2' CONECT H40 1 C1' CONECT H41 1 C8A CONECT H42 1 N6A CONECT H43 1 N6A CONECT H44 1 C2A END HET 1CZ 102 HETNAM 1CZ (3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9- HETNAM 2 1CZ yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5 HETNAM 3 1CZ ,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thio HETNAM 4 1CZ xo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricos HETNAM 5 1CZ an-23-oic acid 3,5-dioxide FORMUL 1CZ C27 H44 N7 O19 P3 S2 RESIDUE 1D0 49 CONECT N1 2 C61 C21 CONECT C2 3 O C3 C1 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C1 H3 CONECT O 2 C2 H4 CONECT C3 3 C2 C4 H5 CONECT C1 3 C2 C6 N CONECT N 3 C1 CB H6 CONECT O3P 1 P CONECT P 4 O3P O1P O2P O4P CONECT O1P 2 P H7 CONECT O2P 2 P H8 CONECT O4P 2 P C5M CONECT C5M 4 O4P C51 H9 H10 CONECT C51 3 C5M C61 C41 CONECT C61 3 N1 C51 H11 CONECT C41 3 C51 C31 C4A CONECT C31 3 C41 O3 C21 CONECT O3 2 C31 H12 CONECT C21 3 N1 C31 C2A CONECT C2A 4 C21 H13 H14 H15 CONECT C4A 4 C41 N2 H16 H17 CONECT N2 2 C4A CA CONECT CA 3 N2 C CB CONECT C 3 CA O1 OXT CONECT O1 2 C H18 CONECT OXT 1 C CONECT CB 4 N CA H19 H20 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 O CONECT H5 1 C3 CONECT H6 1 N CONECT H7 1 O1P CONECT H8 1 O2P CONECT H9 1 C5M CONECT H10 1 C5M CONECT H11 1 C61 CONECT H12 1 O3 CONECT H13 1 C2A CONECT H14 1 C2A CONECT H15 1 C2A CONECT H16 1 C4A CONECT H17 1 C4A CONECT H18 1 O1 CONECT H19 1 CB CONECT H20 1 CB END HET 1D0 49 HETNAM 1D0 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]py HETNAM 2 1D0 ridin-4-yl}methyl)imino]-3-[(2-hydroxyphenyl)amino]prop HETNAM 3 1D0 anoic acid FORMUL 1D0 C17 H20 N3 O8 P1 RESIDUE 1D1 47 CONECT O23 1 C13 CONECT C13 3 O23 N12 C14 CONECT N12 3 C13 C24 C9 CONECT C24 4 N12 H1 H2 H3 CONECT C9 3 N12 C8 C10 CONECT C8 3 C9 N7 H4 CONECT N7 2 C8 C6 CONECT C14 4 C13 C21 N15 H5 CONECT C21 4 C14 C22 H6 H7 CONECT C22 4 C21 H8 H9 H10 CONECT N15 3 C14 C16 C10 CONECT C16 4 N15 C20 C17 H11 CONECT C20 4 C16 C19 H12 H13 CONECT C19 4 C20 C18 H14 H15 CONECT C18 4 C19 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C10 3 C9 N15 N11 CONECT N11 2 C10 C6 CONECT C6 3 N7 N11 C2 CONECT C2 3 C6 C3 N1 CONECT C3 3 C2 C4 H20 CONECT C4 3 C3 C5 H21 CONECT C5 3 C4 N1 H22 CONECT N1 3 C2 C5 H23 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C8 CONECT H5 1 C14 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C16 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 N1 END HET 1D1 47 HETNAM 1D1 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)- HETNAM 2 1D1 7,8-dihydropteridin-6(5H)-one FORMUL 1D1 C18 H23 N5 O1 RESIDUE 1D2 63 CONECT O2 2 C10 H22O CONECT C10 4 O2 C9 C11 H10 CONECT C9 4 C10 O3 O1 H9 CONECT O3 2 C9 C15 CONECT C15 4 O3 C16 C14 H15 CONECT C16 4 C15 H161 H162 H163 CONECT C14 4 C15 C11 H141 H142 CONECT C11 4 C10 C14 N H11 CONECT N 3 C11 C12 C13 CONECT C12 4 N H121 H122 H123 CONECT C13 4 N H131 H132 H133 CONECT O1 2 C9 C8 CONECT C8 4 O1 C7 C17 H8 CONECT C7 4 C8 C6 H71C H72C CONECT C6 4 C7 C5 H61C H62C CONECT C5 4 C6 C4 H51C H52C CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT C2 4 C3 C1 H21C H22C CONECT C1 4 C2 C20 H11C H12C CONECT C20 4 C1 C19 H201 H202 CONECT C19 4 C20 C18 H191 H192 CONECT C18 4 C19 C17 H181 H182 CONECT C17 4 C8 C18 H171 H172 CONECT H22O 1 O2 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8 1 C8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H21C 1 C2 CONECT H22C 1 C2 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H123 1 C12 END HET 1D2 63 HETNAM 1D2 CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XY HETNAM 2 1D2 LO-HEXOPYRANOSIDE FORMUL 1D2 C20 H39 N1 O3 RESIDUE 1D3 18 CONECT C15 4 C13 C10 H15 H2 CONECT C13 4 C15 C12 C16 H13 CONECT C12 4 C13 C11 RH H1 CONECT C11 4 C12 C10 RH H3 CONECT C16 4 C13 C17 H16 H16A CONECT C17 4 C16 C10 H17 H17A CONECT C10 4 C15 C11 C17 H10 CONECT RH 2 C12 C11 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H10 1 C10 CONECT H2 1 C15 CONECT H1 1 C12 CONECT H3 1 C11 END HET 1D3 18 HETNAM 1D3 [(2,3-eta)-(1R,4S)-bicyclo[2.2.1]hept-2-ene]rhodium FORMUL 1D3 C7 H10 Rh RESIDUE 1D4 66 CONECT O3 2 C12 H3 CONECT C12 4 O3 C5 C9 H12 CONECT C5 4 C12 O2 O1 H5 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 C8 H6 CONECT C7 4 C6 H71C H72C H73C CONECT C8 4 C6 C9 H81C H82C CONECT C9 4 C12 C8 N H9 CONECT N 3 C9 C10 C11 CONECT C10 4 N H101 H102 H103 CONECT C11 4 N H111 H112 H113 CONECT O1 2 C5 C4 CONECT C4 4 O1 C13 C3 H4 CONECT C13 4 C4 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 4 C19 C21 H201 H202 CONECT C21 4 C20 C1 H211 H212 CONECT C1 4 C21 C2 H11C H12C CONECT C2 4 C1 C3 H21C H22C CONECT C3 4 C4 C2 H31C H32C CONECT H3 1 O3 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H81C 1 C8 CONECT H82C 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H4 1 C4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H21C 1 C2 CONECT H22C 1 C2 END HET 1D4 66 HETNAM 1D4 CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-X HETNAM 2 1D4 YLO-HEXOPYRANOSIDE FORMUL 1D4 C21 H41 N1 O3 RESIDUE 1D5 44 CONECT OAA 2 CAS H1 CONECT CAS 3 OAA OAD CAP CONECT OAD 1 CAS CONECT CAP 4 CAS CAZ H2 H3 CONECT CAZ 3 CAP CAJ CAI CONECT CAJ 3 CAZ CAM H4 CONECT CAM 3 CAJ CBB H5 CONECT CAI 3 CAZ CAL H6 CONECT CAL 3 CAI CBB H7 CONECT CBB 3 CAM CAL NBE CONECT NBE 3 CBB CBD CAV CONECT CBD 4 NBE CBC CAW H8 CONECT CBC 3 CBD SAQ CAO CONECT SAQ 2 CBC CAN CONECT CAN 3 SAQ CAX H9 CONECT CAX 3 CAN BRA CAO CONECT BRA 1 CAX CONECT CAO 3 CBC CAX H10 CONECT CAV 3 NBE OAC CAU CONECT OAC 1 CAV CONECT CAU 3 CAV OAE CAW CONECT OAE 2 CAU H11 CONECT CAW 3 CBD CAU CAT CONECT CAT 3 CAW OAB CBA CONECT OAB 1 CAT CONECT CBA 3 CAT SAR CAK CONECT SAR 2 CBA CAY CONECT CAY 3 SAR CLA CAH CONECT CLA 1 CAY CONECT CAH 3 CAY CAK H12 CONECT CAK 3 CBA CAH H13 CONECT H1 1 OAA CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAJ CONECT H5 1 CAM CONECT H6 1 CAI CONECT H7 1 CAL CONECT H8 1 CBD CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 OAE CONECT H12 1 CAH CONECT H13 1 CAK END HET 1D5 44 HETNAM 1D5 (4-{(2R)-2-(4-bromothiophen-2-yl)-3-[(5-chlorothiophen- HETNAM 2 1D5 2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1- HETNAM 3 1D5 yl}phenyl)acetic acid FORMUL 1D5 C21 H13 Br1 Cl1 N1 O5 S2 RESIDUE 1D6 56 CONECT CAA 4 CBA H1 H2 H3 CONECT CBA 3 CAA CAO CAI CONECT CAO 3 CBA CBD H4 CONECT CAI 3 CBA CAH H5 CONECT CAH 3 CAI CAJ H6 CONECT CAJ 3 CAH CBD H7 CONECT CBD 3 CAO CAJ CAW CONECT CAW 3 CBD OAC CAZ CONECT OAC 1 CAW CONECT CAZ 3 CAW CAY CBI CONECT CAY 3 CAZ OAF CAX CONECT OAF 2 CAY H10 CONECT CAX 3 CAY OAD NBJ CONECT OAD 1 CAX CONECT NBJ 3 CAX CBF CBI CONECT CBF 3 NBJ CAM CAN CONECT CAM 3 CBF CAK H11 CONECT CAK 3 CAM CBB H12 CONECT CBB 3 CAK CAS CAL CONECT CAS 4 CBB CAV H13 H14 CONECT CAV 3 CAS OAE OAB CONECT OAE 2 CAV H15 CONECT OAB 1 CAV CONECT CAL 3 CBB CAN H16 CONECT CAN 3 CBF CAL H17 CONECT CBI 4 CAZ NBJ CBE H18 CONECT CBE 3 CBI CAQ CAP CONECT CAQ 3 CBE CBG H19 CONECT CBG 3 CAQ OAT CBH CONECT OAT 2 CBG CAR CONECT CAR 4 OAT OAU H20 H8 CONECT OAU 2 CAR CBH CONECT CBH 3 CBG OAU CBC CONECT CBC 3 CBH CLA CAP CONECT CLA 1 CBC CONECT CAP 3 CBE CBC H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAI CONECT H6 1 CAH CONECT H7 1 CAJ CONECT H10 1 OAF CONECT H11 1 CAM CONECT H12 1 CAK CONECT H13 1 CAS CONECT H14 1 CAS CONECT H15 1 OAE CONECT H16 1 CAL CONECT H17 1 CAN CONECT H18 1 CBI CONECT H19 1 CAQ CONECT H20 1 CAR CONECT H21 1 CAP CONECT H8 1 CAR END HET 1D6 56 HETNAM 1D6 {4-[(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-3- HETNAM 2 1D6 (3-methylbenzoyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phen HETNAM 3 1D6 yl}acetic acid FORMUL 1D6 C27 H20 Cl1 N1 O7 RESIDUE 1D8 53 CONECT FAF 1 CBL CONECT CBL 4 FAF FAG FAH CBH CONECT FAG 1 CBL CONECT FAH 1 CBL CONECT CBH 3 CBL CAR CAO CONECT CAR 3 CBH CBD H1 CONECT CAO 3 CBH CAK H2 CONECT CAK 3 CAO CAM H3 CONECT CAM 3 CAK CBD H4 CONECT CBD 3 CAR CAM CAX CONECT CAX 3 CBD OAB CBA CONECT OAB 1 CAX CONECT CBA 3 CAX CAY CBJ CONECT CAY 3 CBA OAE CAZ CONECT OAE 2 CAY H5 CONECT CAZ 3 CAY OAC NBK CONECT OAC 1 CAZ CONECT NBK 3 CAZ CBF CBJ CONECT CBF 3 NBK CAQ CAN CONECT CAQ 3 CBF CBC H6 CONECT CBC 3 CAQ CAW CAL CONECT CAW 3 CBC OAD OAA CONECT OAD 2 CAW H7 CONECT OAA 1 CAW CONECT CAL 3 CBC CAJ H8 CONECT CAJ 3 CAL CAN H9 CONECT CAN 3 CBF CAJ H10 CONECT CBJ 4 CBA NBK CBE H11 CONECT CBE 3 CBJ CAS CAP CONECT CAS 3 CBE CBG H12 CONECT CBG 3 CAS OAU CBI CONECT OAU 2 CBG CAT CONECT CAT 4 OAU OAV H13 H14 CONECT OAV 2 CAT CBI CONECT CBI 3 CBG OAV CBB CONECT CBB 3 CBI CLA CAP CONECT CLA 1 CBB CONECT CAP 3 CBE CBB H15 CONECT H1 1 CAR CONECT H2 1 CAO CONECT H3 1 CAK CONECT H4 1 CAM CONECT H5 1 OAE CONECT H6 1 CAQ CONECT H7 1 OAD CONECT H8 1 CAL CONECT H9 1 CAJ CONECT H10 1 CAN CONECT H11 1 CBJ CONECT H12 1 CAS CONECT H13 1 CAT CONECT H14 1 CAT CONECT H15 1 CAP END HET 1D8 53 HETNAM 1D8 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-o HETNAM 2 1D8 xo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol HETNAM 3 1D8 -1-yl}benzoic acid FORMUL 1D8 C26 H15 Cl1 F3 N1 O7 RESIDUE 1D9 53 CONECT FAI 1 CBL CONECT CBL 4 FAI FAJ FAK CBH CONECT FAJ 1 CBL CONECT FAK 1 CBL CONECT CBH 3 CBL CAW CAT CONECT CAW 3 CBH CBE H1 CONECT CAT 3 CBH CAN H2 CONECT CAN 3 CAT CAQ H3 CONECT CAQ 3 CAN CBE H4 CONECT CBE 3 CAW CAQ CBI CONECT CBI 4 CBE NBJ CBB H5 CONECT NBJ 3 CBI CBF CBA CONECT CBF 3 NBJ CAU CAR CONECT CAU 3 CBF CBC H6 CONECT CBC 3 CAU CAX CAO CONECT CAX 3 CBC OAD OAA CONECT OAD 1 CAX CONECT OAA 2 CAX H7 CONECT CAO 3 CBC CAL H8 CONECT CAL 3 CAO CAR H9 CONECT CAR 3 CBF CAL H10 CONECT CBA 3 NBJ OAC CAZ CONECT OAC 1 CBA CONECT CAZ 3 CBA OAE CBB CONECT OAE 2 CAZ H11 CONECT CBB 3 CBI CAZ CAY CONECT CAY 3 CBB OAB CBD CONECT OAB 1 CAY CONECT CBD 3 CAY CAV CAP CONECT CAV 3 CBD CBG H12 CONECT CBG 3 CAV CBK CAS CONECT CBK 4 CBG FAG FAH FAF CONECT FAG 1 CBK CONECT FAH 1 CBK CONECT FAF 1 CBK CONECT CAS 3 CBG CAM H13 CONECT CAM 3 CAS CAP H14 CONECT CAP 3 CBD CAM H15 CONECT H1 1 CAW CONECT H2 1 CAT CONECT H3 1 CAN CONECT H4 1 CAQ CONECT H5 1 CBI CONECT H6 1 CAU CONECT H7 1 OAA CONECT H8 1 CAO CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 OAE CONECT H12 1 CAV CONECT H13 1 CAS CONECT H14 1 CAM CONECT H15 1 CAP END HET 1D9 53 HETNAM 1D9 3-{(5S)-3-hydroxy-2-oxo-4-[3-(trifluoromethyl)benzoyl]- HETNAM 2 1D9 5-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrol-1-y HETNAM 3 1D9 l}benzoic acid FORMUL 1D9 C26 H15 F6 N1 O5 RESIDUE 1DA 33 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 C1 CONECT N6 3 C6 HN61 HN62 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H1 1 C1 CONECT H2 1 C2 END HET 1DA 33 HETNAM 1DA 1-DEAZA-ADENOSINE FORMUL 1DA C11 H14 N4 O4 RESIDUE 1DB 36 CONECT O3 1 S CONECT S 4 O3 O1 O2 C1 CONECT O1 2 S H1 CONECT O2 1 S CONECT C1 4 S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 H101 H102 H103 CONECT H1 1 O1 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 1DB 36 HETSYN 1DB DECANE-1-SULFONIC ACID HETNAM 1DB 1-DECANE-SULFONIC-ACID FORMUL 1DB C10 H22 O3 S1 RESIDUE 1DC 42 CONECT CAH 3 CAF CAS H1 CONECT CAF 3 CAH NAN H2 CONECT NAN 2 CAF CAG CONECT CAG 3 NAN CAI H3 CONECT CAI 3 CAG CAS H4 CONECT CAS 3 CAH CAI CAX CONECT CAX 4 CAS CAA NAP H5 CONECT CAA 4 CAX H6 H7 H8 CONECT NAP 3 CAX CAR H9 CONECT CAR 3 NAP OAB CAL CONECT OAB 1 CAR CONECT CAL 4 CAR CAM H10 H11 CONECT CAM 4 CAL CAT H12 H13 CONECT CAT 3 CAM NAO NAQ CONECT NAO 2 CAT CAV CONECT CAV 3 NAO CAJ CAW CONECT CAJ 3 CAV CAD H14 CONECT CAD 3 CAJ CAE H15 CONECT CAE 3 CAD CAK H16 CONECT CAK 3 CAE CAW H17 CONECT CAW 3 CAV CAK CAU CONECT CAU 3 CAW OAC NAQ CONECT OAC 1 CAU CONECT NAQ 3 CAT CAU H18 CONECT H1 1 CAH CONECT H2 1 CAF CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 CAX CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 NAP CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAD CONECT H16 1 CAE CONECT H17 1 CAK CONECT H18 1 NAQ END HET 1DC 42 HETNAM 1DC 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin HETNAM 2 1DC -4-yl)ethyl]propanamide FORMUL 1DC C18 H18 N4 O2 RESIDUE 1DD 31 CONECT F20 1 C17 CONECT C17 3 F20 C16 C18 CONECT C16 3 C17 C15 H1 CONECT C15 3 C16 C14 H2 CONECT C18 3 C17 C19 H3 CONECT C19 3 C18 C14 H4 CONECT C14 3 C15 C19 S10 CONECT S10 4 C14 O11 O12 N9 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N9 3 S10 C8 C3 CONECT C8 3 N9 C13 N7 CONECT C13 4 C8 H5 H6 H7 CONECT N7 2 C8 C2 CONECT C2 3 N7 C3 C1 CONECT C3 3 N9 C2 C4 CONECT C4 3 C3 C5 H8 CONECT C5 3 C4 C6 H9 CONECT C6 3 C5 C1 H10 CONECT C1 3 C2 C6 H11 CONECT H1 1 C16 CONECT H2 1 C15 CONECT H3 1 C18 CONECT H4 1 C19 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C1 END HET 1DD 31 HETNAM 1DD 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole FORMUL 1DD C14 H11 F1 N2 O2 S1 RESIDUE 1DE 47 CONECT CAO 3 CBD CBB H1 CONECT CBD 3 CAO OAQ CBF CONECT OAQ 2 CBD CAP CONECT CAP 4 OAQ OAR H2 H3 CONECT OAR 2 CAP CBF CONECT CBF 3 CBD OAR CAZ CONECT CAZ 3 CBF CL2 CAM CONECT CL2 1 CAZ CONECT CAM 3 CAZ CBB H4 CONECT CBB 3 CAO CAM CBG CONECT CBG 4 CBB CAX NBH H5 CONECT CAX 3 CBG CAU CAV CONECT CAU 3 CAX OAB CBE CONECT OAB 1 CAU CONECT CBE 3 CAU CAL SAS CONECT CAL 3 CBE CAK H6 CONECT CAK 3 CAL CAY H7 CONECT CAY 3 CAK CL1 SAS CONECT CL1 1 CAY CONECT SAS 2 CBE CAY CONECT CAV 3 CAX OAE CAW CONECT OAE 2 CAV H8 CONECT CAW 3 CAV OAC NBH CONECT OAC 1 CAW CONECT NBH 3 CBG CAW CBC CONECT CBC 3 NBH CAN CAJ CONECT CAN 3 CBC CBA H9 CONECT CAJ 3 CBC CAH H10 CONECT CAH 3 CAJ CAI H11 CONECT CAI 3 CAH CBA H12 CONECT CBA 3 CAN CAI CAT CONECT CAT 3 CBA OAD OAA CONECT OAD 1 CAT CONECT OAA 2 CAT H13 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAM CONECT H5 1 CBG CONECT H6 1 CAL CONECT H7 1 CAK CONECT H8 1 OAE CONECT H9 1 CAN CONECT H10 1 CAJ CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 OAA END HET 1DE 47 HETNAM 1DE 3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-3-[(5-chlorot HETNAM 2 1DE hiophen-2-yl)carbonyl]-4-hydroxy-5-oxo-2,5-dihydro-1H-p HETNAM 3 1DE yrrol-1-yl}benzoic acid FORMUL 1DE C23 H13 Cl2 N1 O7 S1 RESIDUE 1DF 22 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 H1 CONECT CO2 3 C1 CM2 H2 CONECT CM1 3 CO1 CZ N CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 O3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM H3 H4 H5 CONECT O1 2 CC H6 CONECT O2 1 CC CONECT O3 2 CZ H7 CONECT N 3 CM1 O11 O22 CONECT O11 1 N CONECT O22 1 N CONECT H1 1 CO1 CONECT H2 1 CO2 CONECT H3 1 CV CONECT H4 1 CV CONECT H5 1 CV CONECT H6 1 O1 CONECT H7 1 O3 END HET 1DF 22 HETNAM 1DF 4-hydroxy-3-methoxy-5-nitrobenzoic acid FORMUL 1DF C8 H7 N1 O6 RESIDUE 1DG 89 CONECT CAT 3 CAR CBN HAT CONECT CAR 3 CAT NAZ HAR CONECT NAZ 2 CAR CAS CONECT CAS 3 NAZ CAU HAS CONECT CAU 3 CAS CBN HAU CONECT CBN 3 CAT CAU CBK CONECT CBK 3 CBN OAD CBT CONECT OAD 1 CBK CONECT CBT 4 CBK CBL CAO HBT CONECT CBL 3 CBT CAQ CBJ CONECT CAQ 3 CBL NBZ HAQ CONECT CBJ 3 CBL OAC NAA CONECT OAC 1 CBJ CONECT NAA 3 CBJ HAA1 HAA2 CONECT CAO 3 CBT CAP HAO CONECT CAP 3 CAO NBZ HAP CONECT NBZ 3 CAQ CAP C1' CONECT C1' 4 NBZ O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HA CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HB CONECT C4' 4 O4' C3' C5' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' PCC CONECT PCC 4 O5' OAM OAF OBI CONECT OAM 2 PCC HAM CONECT OAF 1 PCC CONECT OBI 2 PCC PCD CONECT PCD 4 OBI OAN OAG OBE CONECT OAN 2 PCD HAN CONECT OAG 1 PCD CONECT OBE 2 PCD CAY CONECT CAY 4 OBE CBV HAY1 HAY2 CONECT CBV 4 CAY OBG CBS HBV CONECT OBG 2 CBV CBY CONECT CBS 4 CBV OAJ CBW HBS CONECT OAJ 2 CBS HAJ CONECT CBW 4 CBS OBH CBY HBW CONECT OBH 2 CBW PCB CONECT PCB 4 OBH OAK OAL OAE CONECT OAK 2 PCB HAK CONECT OAL 2 PCB HAL CONECT OAE 1 PCB CONECT CBY 4 OBG CBW N9 HBY CONECT N9 3 CBY C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H6N1 H6N2 CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAQ 1 CAQ CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HA 1 O2' CONECT H3' 1 C3' CONECT HB 1 O3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT HAY1 1 CAY CONECT HAY2 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HAJ 1 OAJ CONECT HBW 1 CBW CONECT HAK 1 OAK CONECT HAL 1 OAL CONECT HBY 1 CBY CONECT H8 1 C8 CONECT H2 1 C2 CONECT H6N1 1 N6 CONECT H6N2 1 N6 END HET 1DG 89 HETNAM 1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOT HETNAM 2 1DG IDE FORMUL 1DG C27 H33 N8 O18 P3 RESIDUE 1DH 10 CONECT NAD 2 CAC CAF CONECT CAC 3 NAD CAG H1 CONECT CAG 3 CAC CLG SAE CONECT CLG 1 CAG CONECT SAE 2 CAG CAF CONECT CAF 3 NAD SAE NAA CONECT NAA 3 CAF H2 H3 CONECT H1 1 CAC CONECT H2 1 NAA CONECT H3 1 NAA END HET 1DH 10 HETNAM 1DH 5-chloro-1,3-thiazol-2-amine FORMUL 1DH C3 H3 Cl1 N2 S1 RESIDUE 1DI 38 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C12 H2 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 C3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 CL8 C9 CONECT CL8 1 C7 CONECT C9 3 C7 C10 H9 CONECT C10 3 C4 C9 CL11 CONECT CL11 1 C10 CONECT C12 3 C2 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 C22 CONECT C15 4 N14 C16 H15 H151 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 4 N14 C21 H22 H16 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H151 1 C15 CONECT H16 1 C22 END HET 1DI 38 HETNAM 1DI (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-i HETNAM 2 1DI soindol-2-yl)propan-1-one FORMUL 1DI C17 H16 Cl2 N2 O1 RESIDUE 1DJ 18 CONECT CAG 3 CAE CAI H1 CONECT CAE 3 CAG CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAH H4 CONECT CAH 3 CAF CAI H5 CONECT CAI 3 CAG CAH CAJ CONECT CAJ 4 CAI OAB CAC H6 CONECT OAB 2 CAJ H7 CONECT CAC 2 CAJ CAA CONECT CAA 2 CAC H8 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAJ CONECT H7 1 OAB CONECT H8 1 CAA END HET 1DJ 18 HETNAM 1DJ (1R)-1-phenylprop-2-yn-1-ol FORMUL 1DJ C9 H8 O1 RESIDUE 1DK 56 CONECT CAC 4 CBA H1 H2 H3 CONECT CBA 3 CAC CAP CBE CONECT CAP 3 CBA CAY H4 CONECT CAY 3 CAP CAA CAZ CONECT CAA 4 CAY H5 H6 H7 CONECT CAZ 3 CAY CAB CAQ CONECT CAB 4 CAZ H8 H9 H10 CONECT CAQ 3 CAZ CBE H11 CONECT CBE 3 CBA CAQ CBF CONECT CBF 4 CBE CAX NBG H24 CONECT CAX 3 CBF CAU CAW CONECT CAU 3 CAX OAE CBC CONECT OAE 1 CAU CONECT CBC 3 CAU CAK SAS CONECT CAK 3 CBC CAI H12 CONECT CAI 3 CAK CAJ H13 CONECT CAJ 3 CAI SAS H14 CONECT SAS 2 CBC CAJ CONECT CAW 3 CAX OAG CAV CONECT OAG 2 CAW H16 CONECT CAV 3 CAW OAF NBG CONECT OAF 1 CAV CONECT NBG 3 CBF CAV CBD CONECT CBD 3 NBG CAO CAN CONECT CAO 3 CBD CAM H17 CONECT CAM 3 CAO CBB H18 CONECT CAN 3 CBD CAL H19 CONECT CAL 3 CAN CBB H20 CONECT CBB 3 CAM CAL CAR CONECT CAR 4 CBB CAT H21 H22 CONECT CAT 3 CAR OAH OAD CONECT OAH 1 CAT CONECT OAD 2 CAT H23 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAP CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAQ CONECT H12 1 CAK CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H16 1 OAG CONECT H17 1 CAO CONECT H18 1 CAM CONECT H19 1 CAN CONECT H20 1 CAL CONECT H21 1 CAR CONECT H22 1 CAR CONECT H23 1 OAD CONECT H24 1 CBF END HET 1DK 56 HETNAM 1DK {4-[(5R)-3-hydroxy-2-oxo-4-(thiophen-2-ylcarbonyl)-5-(2 HETNAM 2 1DK ,4,5-trimethylphenyl)-2,5-dihydro-1H-pyrrol-1-yl]phenyl HETNAM 3 1DK }acetic acid FORMUL 1DK C26 H23 N1 O5 S1 RESIDUE 1DL 47 CONECT OAB 2 CAS H1 CONECT CAS 3 OAB OAE CBC CONECT OAE 1 CAS CONECT CBC 3 CAS CAQ CAX CONECT CAQ 3 CBC CBB H2 CONECT CAX 3 CBC CAA CAK CONECT CAA 4 CAX H3 H4 H5 CONECT CAK 3 CAX CAN H6 CONECT CAN 3 CAK CBB H7 CONECT CBB 3 CAQ CAN NBE CONECT NBE 3 CBB CBD CAV CONECT CBD 4 NBE CBA CAW H8 CONECT CBA 3 CBD SAR CAP CONECT SAR 2 CBA CAO CONECT CAO 3 SAR CAY H9 CONECT CAY 3 CAO BRA CAP CONECT BRA 1 CAY CONECT CAP 3 CBA CAY H10 CONECT CAV 3 NBE OAD CAU CONECT OAD 1 CAV CONECT CAU 3 CAV OAF CAW CONECT OAF 2 CAU H11 CONECT CAW 3 CBD CAU CAT CONECT CAT 3 CAW OAC CAZ CONECT OAC 1 CAT CONECT CAZ 3 CAT CAL CAM CONECT CAL 3 CAZ CAI H12 CONECT CAI 3 CAL CAH H13 CONECT CAH 3 CAI CAJ H14 CONECT CAJ 3 CAH CAM H15 CONECT CAM 3 CAZ CAJ H16 CONECT H1 1 OAB CONECT H2 1 CAQ CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAK CONECT H7 1 CAN CONECT H8 1 CBD CONECT H9 1 CAO CONECT H10 1 CAP CONECT H11 1 OAF CONECT H12 1 CAL CONECT H13 1 CAI CONECT H14 1 CAH CONECT H15 1 CAJ CONECT H16 1 CAM END HET 1DL 47 HETNAM 1DL 5-[(2R)-3-benzoyl-2-(4-bromothiophen-2-yl)-4-hydroxy-5- HETNAM 2 1DL oxo-2,5-dihydro-1H-pyrrol-1-yl]-2-methylbenzoic acid FORMUL 1DL C23 H16 Br1 N1 O5 S1 RESIDUE 1DM 75 CONECT C21 4 C22 N20 H211 H212 CONECT C22 4 C21 O22 H221 H222 CONECT O22 2 C22 C23 CONECT C23 4 O22 C24 H231 H232 CONECT C24 4 C23 N20 H241 H242 CONECT N20 3 C21 C24 C20 CONECT C20 4 N20 C19 H201 H202 CONECT C19 4 C20 C30 N18 H19 CONECT C30 4 C19 N19 H301 H302 CONECT N19 3 C30 C25 C28 CONECT C25 4 N19 C26 H251 H252 CONECT C26 4 C25 O23 H261 H262 CONECT O23 2 C26 C27 CONECT C27 4 O23 C28 H271 H272 CONECT C28 4 N19 C27 H281 H282 CONECT N18 3 C19 C13 H18 CONECT C13 3 N18 O17 C11 CONECT O17 1 C13 CONECT C11 3 C13 C12 C10 CONECT C12 3 C11 C7 H12 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 N14 C8 CONECT N14 3 C9 O15 O16 CONECT O15 1 N14 CONECT O16 1 N14 CONECT C8 3 C9 C7 H8 CONECT C7 3 C12 C8 O1 CONECT O1 2 C7 C1 CONECT C1 4 O1 O5 C2 H1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 C2 HO2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H19 1 C19 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H18 1 N18 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H8 1 C8 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 END HET 1DM 75 HETNAM 1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NIT HETNAM 2 1DM RO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN HETNAM 3 1DM -2-YLOXY)-BENZAMIDE FORMUL 1DM C24 H36 N4 O11 RESIDUE 1DN 47 CONECT N12 3 C3 H1 H2 CONECT C3 3 N12 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C5 CONECT C5 3 N4 C10 C6 CONECT C10 3 C5 C9 H3 CONECT C9 3 C10 C8 N13 CONECT C8 3 C9 C7 H4 CONECT C7 3 C8 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 N2 C6 N11 CONECT N11 3 C1 H6 H7 CONECT N13 3 C9 C17 C14 CONECT C17 3 N13 C22 N16 CONECT C22 3 C17 N26 S23 CONECT N26 2 C22 C25 CONECT C25 3 N26 C24 H8 CONECT C24 3 C25 S23 H9 CONECT S23 2 C22 C24 CONECT N16 2 C17 C15 CONECT C15 3 N16 C21 C14 CONECT C21 3 C15 C20 H10 CONECT C20 3 C21 O29 C19 CONECT O29 2 C20 C30 CONECT C30 4 O29 H11 H12 H13 CONECT C19 3 C20 C18 O27 CONECT C18 3 C19 C14 H14 CONECT C14 3 N13 C15 C18 CONECT O27 2 C19 C28 CONECT C28 4 O27 H15 H16 H17 CONECT H1 1 N12 CONECT H2 1 N12 CONECT H3 1 C10 CONECT H4 1 C8 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C21 CONECT H11 1 C30 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C18 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET 1DN 47 HETNAM 1DN 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1 HETNAM 2 1DN -yl]quinazoline-2,4-diamine FORMUL 1DN C20 H17 N7 O2 S1 RESIDUE 1DO 39 CONECT O2S 2 C1 H2S CONECT C1 4 O2S C2 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C2 C4 H3C1 H3C2 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT C6 4 C5 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT H2S 1 O2S CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 END HET 1DO 39 HETNAM 1DO 1-DODECANOL FORMUL 1DO C12 H26 O1 RESIDUE 1DP 38 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 N6 C5 CONECT N6 3 C6 HN6 HN6A CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H1 1 C1 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 1DP 38 HETSYN 1DP 3-(5-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[4,5-b HETSYN 2 1DP ]pyridin-7-amine HETNAM 1DP N1-deaza-adenosine-5'-monophosphate FORMUL 1DP C11 H15 N4 O7 P1 RESIDUE 1DQ 12 CONECT FAA 1 CAI CONECT CAI 4 FAA FAB FAC CAH CONECT FAB 1 CAI CONECT FAC 1 CAI CONECT CAH 3 CAI CAE NAF CONECT CAE 3 CAH NAG H1 CONECT NAG 2 CAE CAD CONECT CAD 3 NAG NAF H3 CONECT NAF 3 CAH CAD H4 CONECT H1 1 CAE CONECT H3 1 CAD CONECT H4 1 NAF END HET 1DQ 12 HETNAM 1DQ 5-(trifluoromethyl)-1H-imidazole FORMUL 1DQ C4 H3 F3 N2 RESIDUE 1DR 28 CONECT CAA 3 CAB CAF NAI CONECT CAB 3 CAA CAC HAB CONECT CAC 3 CAB CAD HAC CONECT CAD 3 CAC CAE HAD CONECT CAE 3 CAD CAF HAE CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAH CAJ CONECT CAH 3 CAG NAI CAM CONECT NAI 3 CAA CAH HNAI CONECT CAJ 3 CAG CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM CAN CONECT CAM 3 CAH CAL NAP CONECT CAN 3 CAL CAO CAQ CONECT CAO 3 CAN NAP HAO CONECT NAP 3 CAM CAO HNAP CONECT CAQ 3 CAN OAR HAQ CONECT OAR 1 CAQ CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HNAI 1 NAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT HAQ 1 CAQ END HET 1DR 28 HETNAM 1DR 1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde FORMUL 1DR C15 H10 N2 O1 RESIDUE 1DS 74 CONECT O6 2 C6 H1 CONECT C6 4 O6 C5 H2 H3 CONECT C5 4 C6 C4 O5 H4 CONECT C4 4 C5 C3 O4 H5 CONECT C3 4 C4 C2 O3 H6 CONECT C2 4 C3 C1 O2 H7 CONECT C1 4 C2 O5 O1 H8 CONECT O5 2 C5 C1 CONECT O1 2 C1 C2' CONECT C2' 4 O1 C3' O2' C1' CONECT C3' 4 C2' C4' O3' H9 CONECT C4' 4 C3' C5' O4' H10 CONECT C5' 4 C4' O2' C6' H11 CONECT O2' 2 C2' C5' CONECT C6' 4 C5' O6' H12 H13 CONECT O6' 2 C6' H14 CONECT O4' 2 C4' H15 CONECT O3' 2 C3' H16 CONECT C1' 4 C2' O1' H17 H18 CONECT O1' 2 C1' C1N CONECT O2 2 C2 H19 CONECT O3 2 C3 H20 CONECT O4 2 C4 H21 CONECT C1N 3 O1' C2N O1N CONECT C2N 4 C1N C3N H22 H23 CONECT O1N 1 C1N CONECT C3N 4 C2N C4N H24 H25 CONECT C4N 4 C3N C5N H26 H27 CONECT C5N 4 C4N H28 H29 C7 CONECT H1 1 O6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C1 CONECT H9 1 C3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C6' CONECT H13 1 C6' CONECT H14 1 O6' CONECT H15 1 O4' CONECT H16 1 O3' CONECT H17 1 C1' CONECT H18 1 C1' CONECT H19 1 O2 CONECT H20 1 O3 CONECT H21 1 O4 CONECT H22 1 C2N CONECT H23 1 C2N CONECT H24 1 C3N CONECT H25 1 C3N CONECT H26 1 C4N CONECT H27 1 C4N CONECT H28 1 C5N CONECT H29 1 C5N CONECT C7 4 C5N C8 H30 H31 CONECT C8 4 C7 C9 H32 H33 CONECT C9 4 C8 C10 H34 H35 CONECT C10 4 C9 C11 H36 H37 CONECT C11 4 C10 H38 H39 H40 CONECT H30 1 C7 CONECT H31 1 C7 CONECT H32 1 C8 CONECT H33 1 C8 CONECT H34 1 C9 CONECT H35 1 C9 CONECT H36 1 C10 CONECT H37 1 C10 CONECT H38 1 C11 CONECT H39 1 C11 CONECT H40 1 C11 END HET 1DS 74 HETNAM 1DS 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranosi HETNAM 2 1DS de FORMUL 1DS C22 H40 O12 RESIDUE 1DT 42 CONECT C1 3 C2 C4 C10 CONECT C2 3 C1 N3 H1 CONECT N3 3 C2 C5 H2 CONECT C4 3 C1 C5 N9 CONECT C5 3 N3 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H3 CONECT C8 3 C7 N9 O18 CONECT N9 2 C4 C8 CONECT C10 3 C1 N11 O12 CONECT N11 3 C10 C13 H4 CONECT O12 1 C10 CONECT C13 4 N11 C14 C15 H5 CONECT C14 4 C13 C16 C17 H6 CONECT C15 4 C13 H7 H8 H9 CONECT C16 4 C14 C17 H10 H11 CONECT C17 4 C14 C16 H12 H13 CONECT O18 2 C8 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C19 C23 H18 CONECT H1 1 C2 CONECT H2 1 N3 CONECT H3 1 C7 CONECT H4 1 N11 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 END HET 1DT 42 HETNAM 1DT N-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b] HETNAM 2 1DT pyrazine-7-carboxamide FORMUL 1DT C18 H18 N4 O2 RESIDUE 1DU 16 CONECT CAD 3 CAB NAH H1 CONECT CAB 3 CAD CAC H2 CONECT CAC 3 CAB NAG H3 CONECT NAG 2 CAC NAH CONECT NAH 3 CAD NAG CAF CONECT CAF 4 NAH CAE H4 H5 CONECT CAE 4 CAF OAA H6 H7 CONECT OAA 2 CAE H8 CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 CAF CONECT H6 1 CAE CONECT H7 1 CAE CONECT H8 1 OAA END HET 1DU 16 HETNAM 1DU 2-(1H-pyrazol-1-yl)ethanol FORMUL 1DU C5 H8 N2 O1 RESIDUE 1DV 15 CONECT FAB 1 CAJ CONECT CAJ 4 FAB FAC FAD CAI CONECT FAC 1 CAJ CONECT FAD 1 CAJ CONECT CAI 3 CAJ CAE NAF CONECT CAE 3 CAI CAH H1 CONECT CAH 3 CAE CAA NAG CONECT CAA 4 CAH H2 H3 H4 CONECT NAG 3 CAH NAF H5 CONECT NAF 2 CAI NAG CONECT H1 1 CAE CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 NAG END HET 1DV 15 HETNAM 1DV 5-methyl-3-(trifluoromethyl)-1H-pyrazole FORMUL 1DV C5 H5 F3 N2 RESIDUE 1DW 15 CONECT OAA 1 CAD CONECT CAD 3 OAA CAJ H1 CONECT CAJ 3 CAD CAI CAG CONECT CAI 3 CAJ BR1 CAF CONECT BR1 1 CAI CONECT CAF 3 CAI CAE H2 CONECT CAE 3 CAF CAH H3 CONECT CAH 3 CAE OAB CAG CONECT OAB 2 CAH H4 CONECT CAG 3 CAJ CAH H5 CONECT H1 1 CAD CONECT H2 1 CAF CONECT H3 1 CAE CONECT H4 1 OAB CONECT H5 1 CAG END HET 1DW 15 HETNAM 1DW 2-bromo-5-hydroxybenzaldehyde FORMUL 1DW C7 H5 Br1 O2 RESIDUE 1DX 78 CONECT FAA 1 CAC CONECT OAA 1 CBG CONECT CAB 3 CAC CAE HAB CONECT OAB 2 CBH H2 CONECT CAC 3 FAA CAB CAD CONECT OAC 2 CBG H3 CONECT CAD 3 CAC CBN HAD CONECT OAD 1 CBH CONECT CAE 3 CAB CBO HAE CONECT FAE 1 CAI CONECT CAG 3 CAH CAJ HAG CONECT CAH 3 CAG CAI CZD CONECT CAI 4 FAE CAH FAJ FAK CONECT CAJ 3 CAG CBI HAJ CONECT FAJ 1 CAI CONECT CAK 3 CBI CZD HAK CONECT FAK 1 CAI CONECT CAN 3 CAP CBJ HAN CONECT CAO 3 CAQ CBJ HAO CONECT CAP 3 CAN CBK HAP CONECT CAQ 3 CAO CBK HAQ CONECT CAR 3 CAT CBL HAR CONECT CAS 3 CAU CBL HAS CONECT CAT 3 CAR CBM HAT CONECT CAU 3 CAS CBM HAU CONECT CAV 4 CAW CAX HAV HAVA CONECT CAW 4 CAV CBB HAW HAWA CONECT CAX 4 CAV CBG HAX HAXA CONECT CBA 4 CBC CBN HBA HBAA CONECT CBB 4 CAW NBP HBB HBBA CONECT CBC 4 CBA NBP HBC HBCA CONECT CBD 4 OBF CBK HBD HBDA CONECT CBE 4 CBL NBP HBE HBEA CONECT OBF 2 CBD CBO CONECT CBG 3 OAA OAC CAX CONECT CBH 3 OAB OAD CBM CONECT CBI 3 CAJ CAK CBJ CONECT CBJ 3 CAN CAO CBI CONECT CBK 3 CAP CAQ CBD CONECT CBL 3 CAR CAS CBE CONECT CBM 3 CAT CAU CBH CONECT CBN 3 CAD CBA CBO CONECT CBO 3 CAE OBF CBN CONECT NBP 3 CBB CBC CBE CONECT CZD 3 CAH CAK HZD CONECT HAB 1 CAB CONECT H2 1 OAB CONECT H3 1 OAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HZD 1 CZD END HET 1DX 78 HETNAM 1DX 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethy HETNAM 2 1DX l)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzo HETNAM 3 1DX ic acid FORMUL 1DX C35 H33 F4 N1 O5 RESIDUE 1DY 55 CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 N2 CONECT N2 2 C7 C8 CONECT C8 3 N1 N2 C9 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 H10 CONECT C12 3 N3 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C17 H12 CONECT C15 3 C12 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C17 3 C14 C16 C18 CONECT C18 3 C17 O3 N4 CONECT O3 1 C18 CONECT N4 3 C18 C19 H15 CONECT C19 3 N4 C20 C24 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 H17 CONECT C22 3 C21 C23 H18 CONECT C23 3 C22 C24 H19 CONECT C24 3 C19 C23 O4 CONECT O4 2 C24 C25 CONECT C25 4 O4 H20 H21 H22 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 N4 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1DY 55 HETNAM 1DY N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin- HETNAM 2 1DY 2-yl)propanoyl]amino}benzamide FORMUL 1DY C25 H22 N4 O4 RESIDUE 1DZ 35 CONECT C01 3 N02 C05 C06 CONECT N02 3 C01 N03 C07 CONECT N03 2 N02 C04 CONECT C04 3 N03 C05 C19 CONECT C05 3 C01 C04 H051 CONECT C06 3 C01 C08 C12 CONECT C07 3 N02 C13 C17 CONECT C08 3 C06 C09 H081 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 C12 H111 CONECT C12 3 C06 C11 H121 CONECT C13 3 C07 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 C17 C18 CONECT C17 3 C07 C16 H171 CONECT C18 4 C16 H181 H183 H182 CONECT C19 3 C04 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H1 CONECT H051 1 C05 CONECT H081 1 C08 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H183 1 C18 CONECT H182 1 C18 CONECT H1 1 O21 END HET 1DZ 35 HETNAM 1DZ 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic ac HETNAM 2 1DZ id FORMUL 1DZ C17 H14 N2 O2 RESIDUE 1E0 45 CONECT N1 3 N2 C3 C6 CONECT N2 2 N1 C1 CONECT C1 3 N2 C2 C5 CONECT C2 3 C1 C3 N3 CONECT C3 3 N1 C2 H1 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 N4 O1 CONECT N4 3 C4 H4 H3 CONECT O1 1 C4 CONECT C5 3 C1 N5 O2 CONECT N5 3 C5 H5 H6 CONECT O2 1 C5 CONECT C6 3 N1 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C6 C11 C15 CONECT C11 3 C9 C10 C12 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 O3 CONECT C15 3 C10 C14 H12 CONECT O3 2 C14 C16 CONECT C16 4 O3 C17 H14 H13 CONECT C17 4 C16 C18 H15 H16 CONECT C18 4 C17 H18 H17 H19 CONECT H1 1 C3 CONECT H2 1 N3 CONECT H4 1 N4 CONECT H3 1 N4 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H14 1 C16 CONECT H13 1 C16 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H18 1 C18 CONECT H17 1 C18 CONECT H19 1 C18 END HET 1E0 45 HETNAM 1E0 4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyra HETNAM 2 1E0 zole-3-carboxamide FORMUL 1E0 C18 H19 N5 O3 RESIDUE 1E1 25 CONECT N26 3 C27 H32 H2 CONECT C27 4 N26 C28 C33 H33 CONECT C28 4 C27 C29 H34 H35 CONECT C29 4 C28 C30 C31 H36 CONECT C30 4 C29 C31 H37 H38 CONECT C31 4 C29 C30 H39 H40 CONECT O32 2 C33 H41 CONECT C33 4 C27 O32 C36 H42 CONECT O34 1 C36 CONECT N35 3 C36 H43 H44 CONECT C36 3 C33 O34 N35 CONECT H32 1 N26 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C28 CONECT H36 1 C29 CONECT H37 1 C30 CONECT H38 1 C30 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 O32 CONECT H42 1 C33 CONECT H43 1 N35 CONECT H44 1 N35 CONECT H2 1 N26 END HET 1E1 25 HETNAM 1E1 (2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide FORMUL 1E1 C7 H14 N2 O2 RESIDUE 1E2 43 CONECT C2 4 C1 O2 C3 H1 CONECT C4 4 C5 C3 O4 H2 CONECT C6 4 C5 S H3 H4 CONECT C5 4 C4 C6 O5 H5 CONECT O10 1 C23 CONECT C23 3 O10 C24 O48 CONECT C24 4 C23 H6 H7 H8 CONECT O48 2 C23 C46 CONECT C46 4 O48 C45 H9 H10 CONECT C45 4 C46 O47 C44 H11 CONECT O47 2 C45 H12 CONECT C44 4 C45 O6 H13 H14 CONECT O6 2 C44 C1 CONECT C1 4 C2 O6 O5 H15 CONECT O2 2 C2 H16 CONECT C3 4 C2 C4 O3 H17 CONECT O3 2 C3 H18 CONECT O4 2 C4 H19 CONECT O5 2 C5 C1 CONECT S 4 C6 O9 O7 O8 CONECT O9 1 S CONECT O7 1 S CONECT O8 2 S H20 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C24 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C46 CONECT H10 1 C46 CONECT H11 1 C45 CONECT H12 1 O47 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 C1 CONECT H16 1 O2 CONECT H17 1 C3 CONECT H18 1 O3 CONECT H19 1 O4 CONECT H20 1 O8 END HET 1E2 43 HETNAM 1E2 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta HETNAM 2 1E2 -D-glucopyranoside FORMUL 1E2 C11 H20 O11 S1 RESIDUE 1E3 33 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C N CB HA CONECT N 3 CA H2 H CONECT CB 4 CA CAJ H5 H6 CONECT CAJ 4 CB CAI H7 H8 CONECT CAI 4 CAJ CAH H9 H10 CONECT CAH 4 CAI CAG H11 H12 CONECT CAG 4 CAH CAF H13 H14 CONECT CAF 4 CAG CAE H15 H16 CONECT CAE 4 CAF NAA H17 H18 CONECT NAA 3 CAE H19 H20 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H2 1 N CONECT H 1 N CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAF CONECT H17 1 CAE CONECT H18 1 CAE CONECT H19 1 NAA CONECT H20 1 NAA CONECT HXT 1 OXT END HET 1E3 33 HETNAM 1E3 (2S)-2,9-diaminononanoic acid FORMUL 1E3 C9 H20 N2 O2 RESIDUE 1E4 82 CONECT C1 3 C2 C6 N47 CONECT C2 3 C1 C3 O42 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 O9 CONECT C5 3 C4 C6 CL4 CONECT C6 3 C1 C5 H2 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 H3 H4 CONECT C11 4 C10 C14 O71 H5 CONECT C14 4 C11 C40 O75 H6 CONECT C15 4 C16 C40 O77 H7 CONECT C16 4 C15 O17 H8 H9 CONECT O17 2 C16 C20 CONECT C20 3 O17 C21 C25 CONECT C21 3 C20 C22 H10 CONECT C22 3 C21 C23 C29 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 F30 CONECT C25 3 C20 C24 H12 CONECT C29 3 C22 C31 N35 CONECT F30 1 C24 CONECT C31 3 C29 C32 H13 CONECT C32 3 C31 C33 H14 CONECT C33 3 C32 C34 C39 CONECT C34 3 C33 N35 H15 CONECT N35 2 C29 C34 CONECT C39 3 C33 O65 O67 CONECT C40 4 C14 C15 O74 H16 CONECT CL4 1 C5 CONECT O42 2 C2 C43 CONECT C43 4 O42 H17 H18 H19 CONECT N47 3 C1 C48 H20 CONECT C48 3 N47 C49 O50 CONECT C49 4 C48 S51 H21 H22 CONECT O50 1 C48 CONECT S51 2 C49 C54 CONECT C54 3 S51 C55 N59 CONECT C55 3 C54 C56 H23 CONECT C56 3 C55 C57 H24 CONECT C57 3 C56 C58 C63 CONECT C58 3 C57 N59 H25 CONECT N59 2 C54 C58 CONECT C63 3 C57 O64 O66 CONECT O64 1 C63 CONECT O65 2 C39 H26 CONECT O66 2 C63 H27 CONECT O67 1 C39 CONECT O71 2 C11 H28 CONECT O74 2 C40 H29 CONECT O75 2 C14 H30 CONECT O77 2 C15 H31 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C21 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C31 CONECT H14 1 C32 CONECT H15 1 C34 CONECT H16 1 C40 CONECT H17 1 C43 CONECT H18 1 C43 CONECT H19 1 C43 CONECT H20 1 N47 CONECT H21 1 C49 CONECT H22 1 C49 CONECT H23 1 C55 CONECT H24 1 C56 CONECT H25 1 C58 CONECT H26 1 O65 CONECT H27 1 O66 CONECT H28 1 O71 CONECT H29 1 O74 CONECT H30 1 O75 CONECT H31 1 O77 END HET 1E4 82 HETNAM 1E4 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-( HETNAM 2 1E4 {[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chlor HETNAM 3 1E4 o-5-methoxyphenyl]-D-mannitol FORMUL 1E4 C33 H31 Cl1 F1 N3 O12 S1 RESIDUE 1E5 31 CONECT C1 3 C2 C6 C17 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F31 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 O7 CONECT C6 3 C1 C5 H3 CONECT O7 2 C5 C8 CONECT C8 4 O7 C9 H4 H5 CONECT C9 3 C8 O12 O13 CONECT O12 1 C9 CONECT O13 2 C9 H6 CONECT C17 3 C1 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H7 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H8 CONECT C22 3 C17 C21 H9 CONECT C23 3 C20 O24 O25 CONECT O24 2 C23 H10 CONECT O25 1 C23 CONECT F31 1 C3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 O13 CONECT H7 1 C19 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 O24 END HET 1E5 31 HETNAM 1E5 6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxy HETNAM 2 1E5 lic acid FORMUL 1E5 C14 H10 F1 N1 O5 RESIDUE 1E6 48 CONECT C1 3 C2 O3 O4 CONECT C2 3 C1 C5 C9 CONECT O3 2 C1 H1 CONECT O4 1 C1 CONECT C5 3 C2 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 S10 CONECT C8 3 C7 C9 H3 CONECT C9 3 C2 C8 H4 CONECT S10 2 C7 C11 CONECT C11 4 S10 C12 H5 H6 CONECT C12 3 C11 N15 O43 CONECT N15 3 C12 C16 H7 CONECT C16 3 N15 C17 C21 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 CL3 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H9 CONECT C21 3 C16 C20 O37 CONECT O22 2 C19 C23 CONECT C23 4 O22 C24 H10 H11 CONECT C24 4 C23 C27 O44 H12 CONECT C27 4 C24 O28 H13 H14 CONECT O28 2 C27 H15 CONECT CL3 1 C18 CONECT O37 2 C21 C38 CONECT C38 4 O37 H16 H17 H18 CONECT O43 1 C12 CONECT O44 2 C24 H19 CONECT H1 1 O3 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 N15 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 O28 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C38 CONECT H19 1 O44 END HET 1E6 48 HETNAM 1E6 6-({2-[(5-chloro-4-{[(2S)-2,3-dihydroxypropyl]oxy}-2-me HETNAM 2 1E6 thoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carbo HETNAM 3 1E6 xylic acid FORMUL 1E6 C18 H19 Cl1 N2 O7 S1 RESIDUE 1E7 36 CONECT C1 3 N2 O4 C6 CONECT N2 3 C1 C3 H1 CONECT C3 3 N2 C23 C27 CONECT O4 1 C1 CONECT C6 4 C1 S7 H2 H3 CONECT S7 2 C6 C10 CONECT C10 3 S7 C11 N15 CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 C19 CONECT C14 3 C13 N15 H6 CONECT N15 2 C10 C14 CONECT C19 3 C13 O20 O21 CONECT O20 1 C19 CONECT O21 2 C19 H7 CONECT C23 3 C3 C24 H8 CONECT C24 3 C23 C25 CL3 CONECT C25 3 C24 C26 H9 CONECT C26 3 C25 C27 H10 CONECT C27 3 C3 C26 O31 CONECT O31 2 C27 C33 CONECT CL3 1 C24 CONECT C33 4 O31 H11 H12 H13 CONECT H1 1 N2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 O21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C26 CONECT H11 1 C33 CONECT H12 1 C33 CONECT H13 1 C33 END HET 1E7 36 HETNAM 1E7 6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulf HETNAM 2 1E7 anyl)pyridine-3-carboxylic acid FORMUL 1E7 C15 H13 Cl1 N2 O4 S1 RESIDUE 1E8 57 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 NBF CONECT C5 3 C4 C6 CBB CONECT C6 3 N1 C5 NAB CONECT CAA 3 CAD HAA HAAA CONECT NAB 3 C6 HNAB HNAA CONECT OAC 1 CAW CONECT CAD 3 CAA CAW HAD CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAE CAJ HAG CONECT CAI 3 CAF CAY HAI CONECT CAJ 3 CAG CAY HAJ CONECT CAK 3 CAM CAZ HAK CONECT CAL 3 CAN CAZ HAL CONECT CAM 3 CAK CBA HAM CONECT CAN 3 CAL CBA HAN CONECT CAO 4 CAP CAQ HAO HAOA CONECT CAP 4 CAO CBE HAP HAPA CONECT CAQ 4 CAO NBG HAQ HAQA CONECT CAR 4 CBE NBG HAR HARA CONECT NAU 2 CBB NBF CONECT OAV 2 CAY CAZ CONECT CAW 3 OAC CAD NBG CONECT CAY 3 CAI CAJ OAV CONECT CAZ 3 CAK CAL OAV CONECT CBA 3 CAM CAN CBB CONECT CBB 3 C5 NAU CBA CONECT CBE 4 CAP CAR NBF HBE CONECT NBF 3 C4 NAU CBE CONECT NBG 3 CAQ CAR CAW CONECT H2 1 C2 CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HBE 1 CBE END HET 1E8 57 HETSYN 1E8 Imbruvica; PCI-32765 HETNAM 1E8 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4- HETNAM 2 1E8 d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one FORMUL 1E8 C25 H24 N6 O2 RESIDUE 1E9 103 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C4 N2 H3 CONECT C3 4 C1 N1 H4 H5 CONECT C4 4 C2 S1 H6 H7 CONECT S1 2 C4 C5 CONECT C5 3 S1 C8 C12 CONECT N1 3 C3 C6 C7 CONECT C6 4 N1 H9 H10 H11 CONECT C7 4 N1 H12 H13 H14 CONECT C8 3 C5 C9 H15 CONECT C9 3 C8 C10 H16 CONECT C10 3 C9 C11 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C5 C11 H19 CONECT N2 3 C2 C17 H20 CONECT C13 3 C14 C18 H21 CONECT C14 3 C13 C15 S2 CONECT C15 3 C14 C16 H22 CONECT C16 3 C15 C17 N7 CONECT C17 3 N2 C16 C18 CONECT C18 3 C13 C17 H23 CONECT S2 4 C14 O1 O2 N6 CONECT O1 1 S2 CONECT O2 1 S2 CONECT C19 3 C20 C24 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C23 C31 CONECT C23 3 C22 C24 H26 CONECT C24 3 C19 C23 H27 CONECT C25 3 C21 C26 C30 CONECT C26 3 C25 C27 H28 CONECT C27 3 C26 C28 H29 CONECT C28 3 C27 C29 CL1 CONECT C29 3 C28 C30 H30 CONECT C30 3 C25 C29 H31 CONECT C31 4 C22 N3 H32 H33 CONECT N3 3 C31 C32 C35 CONECT C32 4 N3 C33 H35 H36 CONECT C33 4 C32 N4 H37 H38 CONECT N4 3 C33 C34 C36 CONECT C34 4 N4 C35 H39 H40 CONECT C35 4 N3 C34 H41 H42 CONECT C36 3 N4 C37 C39 CONECT C37 3 C36 C41 H43 CONECT C38 3 C39 C40 H44 CONECT C39 3 C36 C38 H45 CONECT C40 3 C38 C41 C42 CONECT C41 3 C37 C40 S3 CONECT S3 4 C41 N5 O3 O4 CONECT N5 2 S3 C42 CONECT C42 3 C40 N5 N6 CONECT N6 3 S2 C42 H46 CONECT O3 1 S3 CONECT O4 1 S3 CONECT CL1 1 C28 CONECT N7 3 C16 O5 O6 CONECT O5 1 N7 CONECT O6 1 N7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 N2 CONECT H21 1 C13 CONECT H22 1 C15 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C26 CONECT H29 1 C27 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C33 CONECT H38 1 C33 CONECT H39 1 C34 CONECT H40 1 C34 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C37 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 N6 END HET 1E9 103 HETNAM 1E9 N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl} HETNAM 2 1E9 -1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethy HETNAM 3 1E9 lamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenz HETNAM 4 1E9 enesulfonamide FORMUL 1E9 C42 H44 Cl1 N7 O6 S3 RESIDUE 1EA 53 CONECT O1 1 C22 CONECT C22 3 O1 O2 C3 CONECT O2 2 C22 H1 CONECT C3 3 C22 C4 C2 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 F1 C7 CONECT F1 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 N1 CONECT N1 2 C9 C1 CONECT C1 3 N1 C2 C10 CONECT C2 3 C3 C1 H2 CONECT C10 3 C1 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C24 C13 CONECT C24 4 C14 C26 C25 H3 CONECT C26 4 C24 H262 H261 H263 CONECT C25 4 C24 H252 H251 H4 CONECT C13 3 C14 C12 O3 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 C23 CONECT C23 4 C11 H232 H233 H231 CONECT O3 2 C13 C16 CONECT C16 3 O3 C21 C17 CONECT C21 3 C16 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C16 C18 H17 CONECT H1 1 O2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H15 1 C15 CONECT H3 1 C24 CONECT H262 1 C26 CONECT H261 1 C26 CONECT H263 1 C26 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H4 1 C25 CONECT H12 1 C12 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H231 1 C23 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET 1EA 53 HETNAM 1EA 6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]qu HETNAM 2 1EA inoline-4-carboxylic acid FORMUL 1EA C26 H22 F1 N1 O3 RESIDUE 1EB 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N13 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 4 C8 C11 C12 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 4 C10 C11 H9 H10 CONECT N13 3 C3 O14 O15 CONECT O14 1 N13 CONECT O15 1 N13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N7 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 END HET 1EB 25 HETNAM 1EB N-(4-nitrophenyl)cyclopropanecarboxamide FORMUL 1EB C10 H10 N2 O3 RESIDUE 1EC 38 CONECT O3 2 C1 H1 CONECT C1 3 O3 O2 C5 CONECT O2 1 C1 CONECT C5 4 C1 N16 C15 C6 CONECT N16 3 C5 H2 H3 CONECT C15 4 C5 C19 H5 H6 CONECT C19 4 C15 C20 H7 H8 CONECT C20 4 C19 O21 H9 H10 CONECT O21 2 C20 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 B10 H18 H19 CONECT B10 4 C9 O23 O13 O11 CONECT O23 2 B10 H20 CONECT O13 2 B10 H21 CONECT O11 2 B10 H22 CONECT H1 1 O3 CONECT H2 1 N16 CONECT H3 1 N16 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 O21 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 O23 CONECT H21 1 O13 CONECT H22 1 O11 END HET 1EC 38 HETNAM 1EC [(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)bora HETNAM 2 1EC te(1-) FORMUL 1EC C9 H21 B1 N1 O6 1- RESIDUE 1ED 41 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD1 CD2 CONECT CD1 3 CGA CE1 H14 CONECT CE1 3 CD1 CZA H15 CONECT CZA 3 CE1 CE2 H16 CONECT CE2 3 CZA CD2 H17 CONECT CD2 3 CGA CE2 H18 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CD1 CONECT H15 1 CE1 CONECT H16 1 CZA CONECT H17 1 CE2 CONECT H18 1 CD2 END HET 1ED 41 HETNAM 1ED (3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dion HETNAM 2 1ED e FORMUL 1ED C18 H18 N2 O3 RESIDUE 1EE 50 CONECT O3 2 C1 H1 CONECT C1 3 O3 O2 C4 CONECT O2 1 C1 CONECT C4 4 C1 N5 C6 C13 CONECT N5 3 C4 H2 H3 CONECT C6 4 C4 C7 H5 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C8 B10 H11 H12 CONECT B10 4 C9 O22 O12 O11 CONECT O22 2 B10 H13 CONECT O12 2 B10 H14 CONECT O11 2 B10 H15 CONECT C13 4 C4 C14 H16 H17 CONECT C14 4 C13 N15 H18 H19 CONECT N15 3 C14 C20 C16 CONECT C20 4 N15 C19 H21 H22 CONECT C19 4 C20 C18 H23 H24 CONECT C18 4 C19 O21 C17 H25 CONECT O21 2 C18 H26 CONECT C17 4 C18 C16 H27 H28 CONECT C16 4 N15 C17 H29 H30 CONECT H1 1 O3 CONECT H2 1 N5 CONECT H3 1 N5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O22 CONECT H14 1 O12 CONECT H15 1 O11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C18 CONECT H26 1 O21 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 C16 CONECT H30 1 C16 END HET 1EE 50 HETNAM 1EE [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)hept HETNAM 2 1EE yl](trihydroxy)borate(1-) FORMUL 1EE C13 H28 B1 N2 O6 1- RESIDUE 1EF 58 CONECT CAU 3 CAV CAT H1 CONECT CAV 3 CAU CAZ CAW CONECT CAZ 3 CAV CBA H2 CONECT CBA 3 CAZ CBB H3 CONECT CBB 3 CBA CBC H4 CONECT CBC 3 CBB CAW H5 CONECT CAW 3 CAV CBC CAX CONECT CAX 3 CAW CAY H6 CONECT CAY 3 CAX CAT H7 CONECT CAT 3 CAU CAY CAR CONECT CAR 4 CAT CAQ H8 H9 CONECT CAQ 4 CAR CAS NAB H10 CONECT CAS 4 CAQ CBD H11 H12 CONECT CBD 3 CAS NBF OBE CONECT NBF 3 CBD OBG H13 CONECT OBG 2 NBF H14 CONECT OBE 1 CBD CONECT NAB 3 CAQ CAC NAA CONECT CAC 3 NAB CAD H15 CONECT NAA 2 NAB NAE CONECT NAE 2 NAA CAD CONECT CAD 3 CAC NAE CAF CONECT CAF 4 CAD NAG H16 H17 CONECT NAG 3 CAF CAH H18 CONECT CAH 3 NAG OAJ CAI CONECT OAJ 1 CAH CONECT CAI 3 CAH CAK CAO CONECT CAK 3 CAI CAL H19 CONECT CAL 3 CAK CAM H20 CONECT CAM 3 CAL CAP CAN CONECT CAP 4 CAM H21 H22 H23 CONECT CAN 3 CAM CAO H24 CONECT CAO 3 CAI CAN H25 CONECT H1 1 CAU CONECT H2 1 CAZ CONECT H3 1 CBA CONECT H4 1 CBB CONECT H5 1 CBC CONECT H6 1 CAX CONECT H7 1 CAY CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAQ CONECT H11 1 CAS CONECT H12 1 CAS CONECT H13 1 NBF CONECT H14 1 OBG CONECT H15 1 CAC CONECT H16 1 CAF CONECT H17 1 CAF CONECT H18 1 NAG CONECT H19 1 CAK CONECT H20 1 CAL CONECT H21 1 CAP CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAN CONECT H25 1 CAO END HET 1EF 58 HETNAM 1EF N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxob HETNAM 2 1EF utan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzam HETNAM 3 1EF ide FORMUL 1EF C25 H25 N5 O3 RESIDUE 1EG 54 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H1 H2 CONECT N3 3 C2 C4 H3 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT C4' 4 O4' C3' C5' H10 CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 C5' SBG CONECT SBG 4 O5' OAF OAG NAQ CONECT OAF 1 SBG CONECT OAG 1 SBG CONECT NAQ 3 SBG C H15 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N CB H16 CONECT N 3 CA H17 H18 CONECT CB 4 CA CG H20 H21 CONECT CG 4 CB CD H22 H23 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H24 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N3 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H15 1 NAQ CONECT H16 1 CA CONECT H17 1 N CONECT H18 1 N CONECT H20 1 CB CONECT H21 1 CB CONECT H22 1 CG CONECT H23 1 CG CONECT H24 1 OE2 END HET 1EG 54 HETNAM 1EG 5'-O-(L-alpha-glutamylsulfamoyl)guanosine FORMUL 1EG C15 H21 N7 O10 S1 RESIDUE 1EH 42 CONECT CAB 3 CAE CAA H1 CONECT CAE 3 CAB CL NAH CONECT CL 1 CAE CONECT NAH 2 CAE CAF CONECT CAF 3 NAH CAC H2 CONECT CAC 3 CAF CAA H3 CONECT CAA 3 CAB CAC CAD CONECT CAD 4 CAA NAG H4 H5 CONECT NAG 3 CAD CAM H6 CONECT CAM 3 NAG OAP CAL CONECT OAP 1 CAM CONECT CAL 3 CAM SAK CAO CONECT SAK 2 CAL CAJ CONECT CAO 3 CAL CAN H7 CONECT CAN 3 CAO CAJ H8 CONECT CAJ 3 SAK CAN CAV CONECT CAV 3 CAJ CAY CAR CONECT CAY 3 CAV CAX H9 CONECT CAX 3 CAY CAT H10 CONECT CAT 3 CAX CAQ H11 CONECT CAQ 3 CAT SAS CAR CONECT SAS 2 CAQ CAW CONECT CAR 3 CAV CAQ CAU CONECT CAU 3 CAR CAW H12 CONECT CAW 3 SAS CAU CAZ CONECT CAZ 3 CAW OBB NBA CONECT OBB 1 CAZ CONECT NBA 3 CAZ H13 H14 CONECT H1 1 CAB CONECT H2 1 CAF CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 NAG CONECT H7 1 CAO CONECT H8 1 CAN CONECT H9 1 CAY CONECT H10 1 CAX CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 NBA CONECT H14 1 NBA END HET 1EH 42 HETNAM 1EH 4-(5-{[(2-chloropyridin-4-yl)methyl]carbamoyl}thiophen- HETNAM 2 1EH 2-yl)-1-benzothiophene-2-carboxamide FORMUL 1EH C20 H14 Cl1 N3 O2 S2 RESIDUE 1EI 52 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 H1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C5 3 C6 C4 N7 CONECT C4 3 N3 C5 N9 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H3 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H4 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H5 CONECT O2' 2 C2' H6 CONECT C3' 4 C2' O3' C4' H7 CONECT O3' 2 C3' H8 CONECT C4' 4 O4' C3' C5' H9 CONECT C5' 4 C4' O5' H10 H11 CONECT O5' 2 C5' SBF CONECT SBF 4 O5' OAE OAF NAQ CONECT OAE 1 SBF CONECT OAF 1 SBF CONECT NAQ 3 SBF C H14 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N CB H15 CONECT N 3 CA H16 H17 CONECT CB 4 CA CG H19 H20 CONECT CG 4 CB CD H21 H22 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H23 CONECT OE2 1 CD CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C1' CONECT H5 1 C2' CONECT H6 1 O2' CONECT H7 1 C3' CONECT H8 1 O3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C5' CONECT H14 1 NAQ CONECT H15 1 CA CONECT H16 1 N CONECT H17 1 N CONECT H19 1 CB CONECT H20 1 CB CONECT H21 1 CG CONECT H22 1 CG CONECT H23 1 OE1 END HET 1EI 52 HETNAM 1EI 5'-O-(L-alpha-glutamylsulfamoyl)inosine FORMUL 1EI C15 H20 N6 O10 S1 RESIDUE 1EJ 35 CONECT C01 3 C02 C06 H011 CONECT C02 3 C01 C03 F26 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H061 CONECT C07 3 C05 N08 N11 CONECT N08 3 C07 C09 C12 CONECT C09 3 N08 N10 S18 CONECT N10 2 C09 N11 CONECT N11 2 C07 N10 CONECT C12 3 N08 C13 C17 CONECT C13 3 C12 C14 H131 CONECT C14 3 C13 C15 S19 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H161 CONECT C17 3 C12 C16 H171 CONECT S18 2 C09 H181 CONECT S19 2 C14 C20 CONECT C20 3 S19 C21 C22 CONECT C21 3 C15 C20 CL2 CONECT C22 3 C20 O23 O24 CONECT O23 2 C22 H1 CONECT O24 1 C22 CONECT CL2 1 C21 CONECT F26 1 C02 CONECT H011 1 C01 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H061 1 C06 CONECT H131 1 C13 CONECT H161 1 C16 CONECT H171 1 C17 CONECT H181 1 S18 CONECT H1 1 O23 END HET 1EJ 35 HETNAM 1EJ 3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-tria HETNAM 2 1EJ zol-4-yl]-1-benzothiophene-2-carboxylic acid FORMUL 1EJ C17 H9 Cl1 F1 N3 O2 S2 RESIDUE 1EK 38 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 S07 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 H4 CONECT S07 2 C03 C08 CONECT C08 3 S07 C09 C10 CONECT C09 3 C04 C08 CL2 CONECT C10 3 C08 N11 N14 CONECT N11 3 C10 C12 C20 CONECT C12 3 N11 N13 S15 CONECT N13 2 C12 N14 CONECT N14 2 C10 N13 CONECT S15 2 C12 C16 CONECT C16 4 S15 C17 H5 H6 CONECT C17 3 C16 O18 O19 CONECT O18 2 C17 H7 CONECT O19 1 C17 CONECT C20 3 N11 C21 C25 CONECT C21 3 C20 C22 H8 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C20 C24 H12 CONECT CL2 1 C09 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 O18 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1EK 38 HETNAM 1EK {[5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-t HETNAM 2 1EK riazol-3-yl]sulfanyl}acetic acid FORMUL 1EK C18 H12 Cl1 N3 O2 S2 RESIDUE 1EL 35 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N7 CONECT C5 3 C4 C6 C9 CONECT C6 3 C1 C5 H6 CONECT N7 3 C4 C8 HN7 CONECT C8 3 N7 C9 C10 CONECT C9 3 C5 C8 C14 CONECT C10 3 C8 C11 C12 CONECT C11 4 C10 H11 H11A H11B CONECT C12 3 C10 C13 C16 CONECT C13 3 C12 C14 C19 CONECT C14 3 C9 C13 C15 CONECT C15 4 C14 H15 H15A H15B CONECT C16 4 C12 C17 H16 H16A CONECT C17 3 C16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 C13 N18 O19 CONECT O19 1 C19 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT HN7 1 N7 END HET 1EL 35 HETNAM 1EL 9-hydroxy-5,11-dimethyl-4,6-dihydro-1H-pyrido[4,3-b]car HETNAM 2 1EL bazol-1-one FORMUL 1EL C17 H14 N2 O2 RESIDUE 1EM 81 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 H191 H192 H193 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C28 C30 H291 H292 CONECT C30 4 C29 C31 H301 H302 CONECT C31 4 C30 C32 H311 H312 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C32 C34 H331 H332 CONECT C34 4 C33 H341 H342 H343 CONECT C41 4 O41 C42 H411 H412 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 H431 H432 CONECT O43 2 C43 HO43 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT HO43 1 O43 END HET 1EM 81 HETNAM 1EM (1S)-2-HYDROXY-1-[(NONANOYLOXY)METHYL]ETHYL MYRISTATE FORMUL 1EM C26 H50 O5 RESIDUE 1EN 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 O20 CONECT C6 3 C1 C5 H3 CONECT C7 3 N3 N8 C10 CONECT N8 2 C7 N9 CONECT N9 2 C4 N8 CONECT C10 4 C7 C11 C12 C13 CONECT C11 3 C10 C14 C18 CONECT C12 4 C10 C13 H4 H5 CONECT C13 4 C10 C12 H6 H7 CONECT C14 3 C11 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 CL19 CONECT C17 3 C16 C18 H10 CONECT C18 3 C11 C17 H11 CONECT CL19 1 C16 CONECT O20 2 C5 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 F27 CONECT C23 3 C22 C24 H12 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C21 C25 H15 CONECT F27 1 C22 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 END HET 1EN 42 HETNAM 1EN 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1 HETNAM 2 1EN ,2,4]triazolo[4,3-a]pyridine FORMUL 1EN C21 H15 Cl1 F1 N3 O1 RESIDUE 1EO 43 CONECT C1 3 C2 C6 O24 CONECT C2 3 C1 C3 F25 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 3 N10 C12 N15 CONECT C8 3 N9 N15 C16 CONECT N9 2 C8 N10 CONECT N10 2 C7 N9 CONECT C11 3 C14 N15 H6 CONECT C12 3 C7 C13 O24 CONECT C13 3 C12 C14 H7 CONECT C14 3 C11 C13 H8 CONECT N15 3 C7 C8 C11 CONECT C16 4 C8 C17 C21 C22 CONECT C17 4 C16 C18 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C18 C20 C22 O23 CONECT C20 4 C19 C21 H13 H14 CONECT C21 4 C16 C20 H15 H16 CONECT C22 4 C16 C19 H17 H18 CONECT O23 2 C19 H19 CONECT O24 2 C1 C12 CONECT F25 1 C2 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 O23 END HET 1EO 43 HETNAM 1EO (1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyr HETNAM 2 1EO idin-3-yl]bicyclo[2.2.1]heptan-1-ol FORMUL 1EO C19 H18 F1 N3 O2 RESIDUE 1EP 45 CONECT N1 3 C2 C6 C11 CONECT C2 3 N1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H1 CONECT C5 4 N4 C6 C8 H2 CONECT C6 3 N1 C5 O7 CONECT O7 1 C6 CONECT C8 4 C5 C9 C10 H3 CONECT C9 4 C8 H4 H5 H6 CONECT C10 4 C8 H7 H8 H9 CONECT C11 4 N1 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H14 CONECT C17 3 C12 C16 H15 CONECT C18 4 C15 C19 C20 C21 CONECT C19 4 C18 H16 H17 H18 CONECT C20 4 C18 H19 H20 H21 CONECT C21 4 C18 H22 H23 H24 CONECT H1 1 N4 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 END HET 1EP 45 HETNAM 1EP (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidin HETNAM 2 1EP e-2,4-dione FORMUL 1EP C17 H24 N2 O2 RESIDUE 1EQ 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 3 C2 C4 C7 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 C20 CONECT C6 3 C1 C5 H3 CONECT C7 3 N3 N8 C10 CONECT N8 2 C7 N9 CONECT N9 2 C4 N8 CONECT C10 4 C7 C11 C12 C13 CONECT C11 3 C10 C14 C18 CONECT C12 4 C10 C13 H4 H5 CONECT C13 4 C10 C12 H6 H7 CONECT C14 3 C11 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 CL19 CONECT C17 3 C16 C18 H10 CONECT C18 3 C11 C17 H11 CONECT CL19 1 C16 CONECT C20 4 C5 C21 C22 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C20 C21 H15 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 END HET 1EQ 38 HETNAM 1EQ 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]t HETNAM 2 1EQ riazolo[4,3-a]pyridine FORMUL 1EQ C18 H16 Cl1 N3 RESIDUE 1ER 34 CONECT O 1 C13 CONECT C13 3 O N C9 CONECT N 3 C13 C12 H4 CONECT C12 3 N C11 H1 CONECT C11 3 C12 C10 H2 CONECT C10 3 C11 C9 H3 CONECT C9 3 C13 C10 C8 CONECT C8 3 C9 C7 C14 CONECT C7 3 C8 C6 H5 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H7 CONECT C14 3 C8 C4 H8 CONECT C4 3 C5 C14 C1 CONECT C1 4 C4 C3 C2 C CONECT C3 4 C1 H9 H10 H11 CONECT C2 4 C1 H12 H13 H14 CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H8 1 C14 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C2 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C CONECT H4 1 N END HET 1ER 34 HETNAM 1ER 3-(3-tert-butylphenyl)pyridin-2(1H)-one FORMUL 1ER C15 H17 N1 O1 RESIDUE 1ES 27 CONECT CAK 3 CAJ CAL CAE CONECT CAJ 3 CAK CAG CAI CONECT CAA 4 NAM H1 H2 H3 CONECT NAM 3 CAA CAG CAL CONECT CAG 3 CAJ NAM H4 CONECT CAL 3 CAK NAM CAF CONECT CAF 3 CAL CAD H5 CONECT CAD 3 CAF CAC H6 CONECT CAC 3 CAD CAE H7 CONECT CAE 3 CAK CAC H8 CONECT CAI 4 CAJ CAH H9 H10 CONECT CAH 4 CAI NAB H11 H12 CONECT NAB 3 CAH H13 H14 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAF CONECT H6 1 CAD CONECT H7 1 CAC CONECT H8 1 CAE CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 NAB CONECT H14 1 NAB END HET 1ES 27 HETNAM 1ES 2-(1-methyl-1H-indol-3-yl)ethanamine FORMUL 1ES C11 H14 N2 RESIDUE 1ET 57 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 C29 H8 H9 CONECT C29 4 C28 C15 H10 H11 CONECT C15 3 C29 C14 C16 CONECT C14 3 C15 C13 H12 CONECT C13 3 C14 C17 C12 CONECT C17 4 C13 N18 H13 H14 CONECT N18 3 C17 H15 H16 CONECT C12 3 C13 C11 H18 CONECT C16 3 C15 C11 H19 CONECT C11 3 C12 C16 C09 CONECT C09 4 C11 C08 H20 H21 CONECT C08 4 C09 C06 H22 H23 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H24 H25 CONECT C03 3 C02 C04 H26 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H27 CONECT C07 4 C04 H28 H29 H30 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 N18 CONECT H16 1 N18 CONECT H18 1 C12 CONECT H19 1 C16 CONECT H20 1 C09 CONECT H21 1 C09 CONECT H22 1 C08 CONECT H23 1 C08 CONECT H24 1 N02 CONECT H25 1 N02 CONECT H26 1 C03 CONECT H27 1 C05 CONECT H28 1 C07 CONECT H29 1 C07 CONECT H30 1 C07 END HET 1ET 57 HETNAM 1ET 6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diy HETNAM 2 1ET l}bis(4-methylpyridin-2-amine) FORMUL 1ET C23 H29 N5 RESIDUE 1EU 41 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N3 H2 H2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O5 N6 CONECT O5 1 C4 CONECT N6 3 C4 C7 HN6 CONECT C7 3 N6 N8 N18 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 C17 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 H16 H16A H16B CONECT C17 3 C9 C13 N18 CONECT N18 2 C7 C17 CONECT C20 3 C11 C21 C25 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 H25 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HN3 1 N3 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT HN8 1 N8 END HET 1EU 41 HETNAM 1EU 1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethy HETNAM 2 1EU lurea FORMUL 1EU C17 H17 N5 O2 RESIDUE 1EV 53 CONECT N10 1 C10 CONECT C10 2 N10 C11 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C09 C14 CONECT C09 4 C13 C08 H3 H4 CONECT C08 4 C09 C06 H5 H6 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H7 H8 CONECT C03 3 C02 C04 H9 CONECT C04 3 C03 C05 C07 CONECT C05 3 C06 C04 H10 CONECT C07 4 C04 H11 H12 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C16 C14 C29 CONECT C29 4 C15 C28 H15 H16 CONECT C28 4 C29 C26 H17 H18 CONECT C26 3 C28 N21 C25 CONECT N21 2 C26 C22 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 H19 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H22 H23 H24 CONECT C25 3 C26 C24 H25 CONECT H1 1 C16 CONECT H2 1 C12 CONECT H3 1 C09 CONECT H4 1 C09 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 N02 CONECT H8 1 N02 CONECT H9 1 C03 CONECT H10 1 C05 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C14 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 N22 CONECT H20 1 N22 CONECT H21 1 C23 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C25 END HET 1EV 53 HETNAM 1EV 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitr HETNAM 2 1EV ile FORMUL 1EV C23 H25 N5 RESIDUE 1EW 63 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 C29 H8 H9 CONECT C29 4 C28 C15 H10 H11 CONECT C15 3 C29 C14 C16 CONECT C14 3 C15 C17 C13 CONECT C17 4 C14 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 N20 H16 H17 CONECT N20 3 C19 H18 H19 CONECT C13 3 C14 C12 H21 CONECT C12 3 C13 C11 H22 CONECT C16 3 C15 C11 H23 CONECT C11 3 C12 C16 C09 CONECT C09 4 C11 C08 H24 H25 CONECT C08 4 C09 C06 H26 H27 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H28 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H29 H30 CONECT C03 3 C02 C04 H31 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 H32 H33 H34 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C29 CONECT H11 1 C29 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 N20 CONECT H19 1 N20 CONECT H21 1 C13 CONECT H22 1 C12 CONECT H23 1 C16 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C08 CONECT H27 1 C08 CONECT H28 1 C05 CONECT H29 1 N02 CONECT H30 1 N02 CONECT H31 1 C03 CONECT H32 1 C07 CONECT H33 1 C07 CONECT H34 1 C07 END HET 1EW 63 HETNAM 1EW 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-d HETNAM 2 1EW iyl}bis(4-methylpyridin-2-amine) FORMUL 1EW C25 H33 N5 RESIDUE 1EX 47 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAF H4 H5 CONECT CAF 3 CAH CAD H6 CONECT CAD 3 CAF CAE H7 CONECT CAE 3 CAD CAG H8 CONECT CAG 3 CAE CAJ H9 CONECT CAJ 4 CAG CAL H10 H11 CONECT CAL 4 CAJ CAN H12 H13 CONECT CAN 4 CAL CAP H14 H15 CONECT CAP 4 CAN CAQ H16 H17 CONECT CAQ 4 CAP CAO H18 H19 CONECT CAO 4 CAQ CAM H20 H21 CONECT CAM 4 CAO CAK H22 H23 CONECT CAK 4 CAM CAI H24 H25 CONECT CAI 4 CAK CAC H26 H27 CONECT CAC 4 CAI OAB H28 H29 CONECT OAB 2 CAC H30 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAF CONECT H7 1 CAD CONECT H8 1 CAE CONECT H9 1 CAG CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAO CONECT H21 1 CAO CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAK CONECT H25 1 CAK CONECT H26 1 CAI CONECT H27 1 CAI CONECT H28 1 CAC CONECT H29 1 CAC CONECT H30 1 OAB END HET 1EX 47 HETNAM 1EX (11Z,13Z)-hexadeca-11,13-dien-1-ol FORMUL 1EX C16 H30 O1 RESIDUE 1EY 45 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAE H4 H5 CONECT CAE 3 CAG CAC H6 CONECT CAC 3 CAE CAD H7 CONECT CAD 3 CAC CAF H8 CONECT CAF 3 CAD CAI H9 CONECT CAI 4 CAF CAK H10 H11 CONECT CAK 4 CAI CAM H12 H13 CONECT CAM 4 CAK CAO H14 H15 CONECT CAO 4 CAM CAQ H16 H17 CONECT CAQ 4 CAO CAP H18 H19 CONECT CAP 4 CAQ CAN H20 H21 CONECT CAN 4 CAP CAL H22 H23 CONECT CAL 4 CAN CAJ H24 H25 CONECT CAJ 4 CAL CAH H26 H27 CONECT CAH 3 CAJ OAB H28 CONECT OAB 1 CAH CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAC CONECT H8 1 CAD CONECT H9 1 CAF CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAL CONECT H25 1 CAL CONECT H26 1 CAJ CONECT H27 1 CAJ CONECT H28 1 CAH END HET 1EY 45 HETNAM 1EY (11Z,13Z)-hexadeca-11,13-dienal FORMUL 1EY C16 H28 O1 RESIDUE 1EZ 48 CONECT C10 3 N09 O11 C12 CONECT C13 4 C21 C22 C12 C14 CONECT C15 4 C20 C14 C16 H1 CONECT C17 4 C22 C16 C18 H2 CONECT C20 4 C15 C19 H3 H4 CONECT C21 4 C13 C19 H5 H6 CONECT C22 4 C13 C17 H7 H8 CONECT C24 3 C05 C23 H9 CONECT N01 3 S02 H10 H11 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 C24 S02 C06 CONECT C06 3 C05 C07 H12 CONECT C07 3 C06 C08 H13 CONECT C08 3 C07 N09 C23 CONECT N09 3 C10 C08 H14 CONECT O11 1 C10 CONECT C12 4 C10 C13 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C16 4 C15 C17 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C20 C21 C18 H23 CONECT C23 3 C24 C08 H24 CONECT H1 1 C15 CONECT H2 1 C17 CONECT H3 1 C20 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 N01 CONECT H11 1 N01 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 N09 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C23 END HET 1EZ 48 HETNAM 1EZ N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3, HETNAM 2 1EZ 7~]dec-1-yl]acetamide FORMUL 1EZ C18 H24 N2 O3 S1 RESIDUE 1F0 97 CONECT N1 3 C5 C2 C10 CONECT C5 4 N1 C57 C51 C4 CONECT C57 4 C5 H1 H2 H3 CONECT C51 3 C5 C56 C52 CONECT C4 4 C5 C47 C41 N3 CONECT C47 4 C4 H4 H5 H6 CONECT C41 3 C4 C42 C46 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 C21 CONECT C21 3 C2 C22 C26 CONECT C56 3 C51 C55 H10 CONECT C55 3 C56 C54 H11 CONECT C54 3 C55 CL5 C53 CONECT CL5 1 C54 CONECT C53 3 C54 C52 H12 CONECT C52 3 C51 C53 H13 CONECT C42 3 C41 C43 H14 CONECT C43 3 C42 C44 H15 CONECT C44 3 C43 CL4 C45 CONECT CL4 1 C44 CONECT C45 3 C44 C46 H16 CONECT C46 3 C41 C45 H17 CONECT C10 3 N1 O10 N10 CONECT O10 1 C10 CONECT N10 3 C10 C14 C11 CONECT C14 4 N10 C13 H18 H19 CONECT C13 4 C14 N12 H20 H21 CONECT N12 3 C13 C12 C15 CONECT C12 4 N12 C11 H23 H24 CONECT C11 4 N10 C12 H25 H26 CONECT C22 3 C21 C23 H27 CONECT C23 3 C22 C24 H28 CONECT C24 3 C23 C30 C25 CONECT C30 4 C24 C33 C31 C32 CONECT C33 4 C30 H29 H30 H31 CONECT C31 4 C30 H32 H33 H34 CONECT C25 3 C24 C26 H35 CONECT C26 3 C21 C25 O27 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H36 H37 CONECT C29 4 C28 H38 H39 H40 CONECT C32 4 C30 H41 H42 H43 CONECT C16 4 C17 C15 H44 H45 CONECT C17 4 C16 S17 H46 H47 CONECT S17 4 C17 C19 O17 O18 CONECT C19 4 S17 H48 H49 H50 CONECT O17 1 S17 CONECT O18 1 S17 CONECT C15 4 N12 C16 H51 H52 CONECT H1 1 C57 CONECT H2 1 C57 CONECT H3 1 C57 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C47 CONECT H10 1 C56 CONECT H11 1 C55 CONECT H12 1 C53 CONECT H13 1 C52 CONECT H14 1 C42 CONECT H15 1 C43 CONECT H16 1 C45 CONECT H17 1 C46 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C25 CONECT H36 1 C28 CONECT H37 1 C28 CONECT H38 1 C29 CONECT H39 1 C29 CONECT H40 1 C29 CONECT H41 1 C32 CONECT H42 1 C32 CONECT H43 1 C32 CONECT H44 1 C16 CONECT H45 1 C16 CONECT H46 1 C17 CONECT H47 1 C17 CONECT H48 1 C19 CONECT H49 1 C19 CONECT H50 1 C19 CONECT H51 1 C15 CONECT H52 1 C15 END HET 1F0 97 HETSYN 1F0 RO5045337; RG7112 HETNAM 1F0 [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlo HETNAM 2 1F0 rophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4- HETNAM 3 1F0 [3-(methylsulfonyl)propyl]piperazin-1-yl}methanone FORMUL 1F0 C38 H48 Cl2 N4 O4 S RESIDUE 1F1 19 CONECT O1 1 C2 CONECT C2 3 O1 O3 C4 CONECT O3 2 C2 HO3 CONECT C4 3 C2 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 3 C9 C11 HN10 CONECT C11 3 C7 N10 C12 CONECT C12 3 C4 C11 H12 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN10 1 N10 END HET 1F1 19 HETNAM 1F1 1H-indole-6-carboxylic acid FORMUL 1F1 C9 H7 N1 O2 RESIDUE 1F2 120 CONECT O1 2 C14 C44 CONECT C2 4 C4 C5 C17 H1 CONECT C3 4 C4 C8 C20 H2 CONECT C4 3 C2 C3 O16 CONECT C5 4 C2 C6 N29 H3 CONECT C6 4 C5 C7 O18 C25 CONECT C7 4 C6 O11 C24 H4 CONECT C8 4 C3 C10 H5 H6 CONECT C9 4 C10 C15 O21 H7 CONECT C10 4 C8 C9 O19 C23 CONECT O11 2 C7 C12 CONECT C12 3 O11 C13 O27 CONECT C13 4 C12 C14 C28 H8 CONECT C14 4 O1 C13 C15 H9 CONECT C15 4 C9 C14 C22 H10 CONECT O16 1 C4 CONECT C17 4 C2 H11 H12 H13 CONECT O18 2 C6 C30 CONECT O19 2 C10 C43 CONECT C20 4 C3 H14 H15 H16 CONECT O21 2 C9 C32 CONECT C22 4 C15 H17 H18 H19 CONECT C23 4 C10 H20 H21 H22 CONECT C24 4 C7 C26 H23 H24 CONECT C25 4 C6 H25 H26 H27 CONECT C26 4 C24 H28 H29 H30 CONECT O27 1 C12 CONECT C28 4 C13 H31 H32 H33 CONECT N29 3 C5 C30 H34 CONECT C30 3 O18 N29 O31 CONECT O31 1 C30 CONECT C32 4 O21 O33 C37 H35 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 C42 H36 CONECT C35 4 C34 C36 H37 H38 CONECT C36 4 C35 C37 N38 H39 CONECT C37 4 C32 C36 O41 H40 CONECT N38 3 C36 C39 C40 CONECT C39 4 N38 H42 H43 H44 CONECT C40 4 N38 H45 H46 H47 CONECT O41 2 C37 H48 CONECT C42 4 C34 H49 H50 H51 CONECT C43 4 O19 H52 H53 H54 CONECT C44 3 O1 N45 O46 CONECT N45 3 C44 C47 C50 CONECT O46 1 C44 CONECT C47 4 N45 C48 C51 H55 CONECT C48 4 C47 C49 H56 H57 CONECT C49 4 C48 C50 H58 H59 CONECT C50 4 N45 C49 H60 H61 CONECT C51 3 C47 C52 C56 CONECT C52 3 C51 C53 H62 CONECT C53 3 C52 C54 H63 CONECT C54 3 C53 N55 H64 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H65 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C28 CONECT H32 1 C28 CONECT H33 1 C28 CONECT H34 1 N29 CONECT H35 1 C32 CONECT H36 1 C34 CONECT H37 1 C35 CONECT H38 1 C35 CONECT H39 1 C36 CONECT H40 1 C37 CONECT H42 1 C39 CONECT H43 1 C39 CONECT H44 1 C39 CONECT H45 1 C40 CONECT H46 1 C40 CONECT H47 1 C40 CONECT H48 1 O41 CONECT H49 1 C42 CONECT H50 1 C42 CONECT H51 1 C42 CONECT H52 1 C43 CONECT H53 1 C43 CONECT H54 1 C43 CONECT H55 1 C47 CONECT H56 1 C48 CONECT H57 1 C48 CONECT H58 1 C49 CONECT H59 1 C49 CONECT H60 1 C50 CONECT H61 1 C50 CONECT H62 1 C52 CONECT H63 1 C53 CONECT H64 1 C54 CONECT H65 1 C56 END HET 1F2 120 HETNAM 1F2 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho HETNAM 2 1F2 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F2 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F2 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F2 ol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate FORMUL 1F2 C41 H64 N4 O11 RESIDUE 1F3 126 CONECT C52 3 C53 C51 H1 CONECT C56 3 C55 C51 H2 CONECT C53 3 C52 C54 H3 CONECT C55 3 C56 C54 H4 CONECT C51 3 C52 C56 C47 CONECT C54 3 C53 C55 N57 CONECT C3 3 C2 C1 O15 CONECT C11 3 C12 O26 O10 CONECT C41 3 N40 O42 O17 CONECT C58 3 C59 N57 O60 CONECT C44 3 N45 O46 O43 CONECT C49 3 C48 C50 H5 CONECT C48 4 C49 C47 H6 H7 CONECT C7 4 C2 C9 H8 H9 CONECT C31 4 C32 C30 H10 H11 CONECT C50 3 C49 N45 H12 CONECT C47 4 C51 C48 N45 H13 CONECT C2 4 C3 C7 C19 H14 CONECT C1 4 C3 C4 C16 H15 CONECT C12 4 C11 C13 C27 H16 CONECT C14 4 C13 C8 C21 H17 CONECT C4 4 C1 C5 N40 H18 CONECT C32 4 C31 C33 N34 H19 CONECT C13 4 C12 C14 O43 H20 CONECT C8 4 C14 C9 O20 H21 CONECT C33 4 C32 C28 O37 H22 CONECT C30 4 C31 C38 O29 H23 CONECT C6 4 C5 C23 O10 H24 CONECT C28 4 C33 O29 O20 H25 CONECT C5 4 C4 C6 C24 O17 CONECT C9 4 C7 C8 C22 O18 CONECT C59 4 C58 H26 H27 H28 CONECT C19 4 C2 H29 H30 H31 CONECT C16 4 C1 H32 H33 H34 CONECT C27 4 C12 H35 H36 H37 CONECT C21 4 C14 H38 H39 H40 CONECT C38 4 C30 H41 H42 H43 CONECT C24 4 C5 H44 H45 H46 CONECT C22 4 C9 H47 H48 H49 CONECT C25 4 C23 H50 H51 H52 CONECT C35 4 N34 H53 H54 H55 CONECT C36 4 N34 H56 H57 H58 CONECT C39 4 O18 H59 H60 H61 CONECT C23 4 C6 C25 H62 H63 CONECT N40 3 C41 C4 H64 CONECT N45 3 C44 C50 C47 CONECT N57 3 C54 C58 H65 CONECT N34 3 C32 C35 C36 CONECT O15 1 C3 CONECT O26 1 C11 CONECT O42 1 C41 CONECT O60 1 C58 CONECT O46 1 C44 CONECT O10 2 C11 C6 CONECT O17 2 C41 C5 CONECT O29 2 C30 C28 CONECT O37 2 C33 H67 CONECT O43 2 C44 C13 CONECT O20 2 C8 C28 CONECT O18 2 C9 C39 CONECT H1 1 C52 CONECT H2 1 C56 CONECT H3 1 C53 CONECT H4 1 C55 CONECT H5 1 C49 CONECT H6 1 C48 CONECT H7 1 C48 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C31 CONECT H11 1 C31 CONECT H12 1 C50 CONECT H13 1 C47 CONECT H14 1 C2 CONECT H15 1 C1 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C4 CONECT H19 1 C32 CONECT H20 1 C13 CONECT H21 1 C8 CONECT H22 1 C33 CONECT H23 1 C30 CONECT H24 1 C6 CONECT H25 1 C28 CONECT H26 1 C59 CONECT H27 1 C59 CONECT H28 1 C59 CONECT H29 1 C19 CONECT H30 1 C19 CONECT H31 1 C19 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C27 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C21 CONECT H39 1 C21 CONECT H40 1 C21 CONECT H41 1 C38 CONECT H42 1 C38 CONECT H43 1 C38 CONECT H44 1 C24 CONECT H45 1 C24 CONECT H46 1 C24 CONECT H47 1 C22 CONECT H48 1 C22 CONECT H49 1 C22 CONECT H50 1 C25 CONECT H51 1 C25 CONECT H52 1 C25 CONECT H53 1 C35 CONECT H54 1 C35 CONECT H55 1 C35 CONECT H56 1 C36 CONECT H57 1 C36 CONECT H58 1 C36 CONECT H59 1 C39 CONECT H60 1 C39 CONECT H61 1 C39 CONECT H62 1 C23 CONECT H63 1 C23 CONECT H64 1 N40 CONECT H65 1 N57 CONECT H67 1 O37 END HET 1F3 126 HETNAM 1F3 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-metho HETNAM 2 1F3 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F3 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F3 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F3 ol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-p HETNAM 6 1F3 yrrole-1-carboxylate FORMUL 1F3 C44 H66 N4 O12 RESIDUE 1F4 126 CONECT C1 4 C3 C4 C16 H1 CONECT C2 4 C3 C7 C19 H2 CONECT C3 3 C1 C2 O15 CONECT C4 4 C1 C5 N40 H3 CONECT C5 4 C4 C6 O17 C24 CONECT C6 4 C5 O10 C23 H4 CONECT C7 4 C2 C9 H5 H6 CONECT C8 4 C9 C14 O20 H7 CONECT C9 4 C7 C8 O18 C22 CONECT O10 2 C6 C11 CONECT C11 3 O10 C12 O26 CONECT C12 4 C11 C13 C27 H8 CONECT C13 4 C12 C14 O43 H9 CONECT C14 4 C8 C13 C21 H10 CONECT O15 1 C3 CONECT C16 4 C1 H11 H12 H13 CONECT O17 2 C5 C41 CONECT O18 2 C9 C39 CONECT C19 4 C2 H14 H15 H16 CONECT O20 2 C8 C28 CONECT C21 4 C14 H17 H18 H19 CONECT C22 4 C9 H20 H21 H22 CONECT C23 4 C6 C25 H23 H24 CONECT C24 4 C5 H25 H26 H27 CONECT C25 4 C23 H28 H29 H30 CONECT O26 1 C11 CONECT C27 4 C12 H31 H32 H33 CONECT C28 4 O20 O29 C33 H34 CONECT O29 2 C28 C30 CONECT C30 4 O29 C31 C38 H35 CONECT C31 4 C30 C32 H36 H37 CONECT C32 4 C31 C33 N34 H38 CONECT C33 4 C28 C32 O37 H39 CONECT N34 3 C32 C35 C36 CONECT C35 4 N34 H41 H42 H43 CONECT C36 4 N34 H44 H45 H46 CONECT O37 2 C33 H47 CONECT C38 4 C30 H48 H49 H50 CONECT C39 4 O18 H51 H52 H53 CONECT N40 3 C4 C41 H54 CONECT C41 3 O17 N40 O42 CONECT O42 1 C41 CONECT O43 2 C13 C44 CONECT C44 3 O43 N45 O46 CONECT N45 3 C44 C47 C50 CONECT O46 1 C44 CONECT C47 4 N45 C48 C51 H55 CONECT C48 4 C47 C49 H56 H57 CONECT C49 4 C48 C50 C57 C58 CONECT C50 4 N45 C49 H58 H59 CONECT C51 3 C47 C52 C56 CONECT C52 3 C51 C53 H60 CONECT C53 3 C52 C54 H61 CONECT C54 3 C53 N55 H62 CONECT N55 2 C54 C56 CONECT C56 3 C51 N55 H63 CONECT C57 4 C49 H64 H65 H66 CONECT C58 4 C49 H67 H68 H69 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C28 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C31 CONECT H38 1 C32 CONECT H39 1 C33 CONECT H41 1 C35 CONECT H42 1 C35 CONECT H43 1 C35 CONECT H44 1 C36 CONECT H45 1 C36 CONECT H46 1 C36 CONECT H47 1 O37 CONECT H48 1 C38 CONECT H49 1 C38 CONECT H50 1 C38 CONECT H51 1 C39 CONECT H52 1 C39 CONECT H53 1 C39 CONECT H54 1 N40 CONECT H55 1 C47 CONECT H56 1 C48 CONECT H57 1 C48 CONECT H58 1 C50 CONECT H59 1 C50 CONECT H60 1 C52 CONECT H61 1 C53 CONECT H62 1 C54 CONECT H63 1 C56 CONECT H64 1 C57 CONECT H65 1 C57 CONECT H66 1 C57 CONECT H67 1 C58 CONECT H68 1 C58 CONECT H69 1 C58 END HET 1F4 126 HETNAM 1F4 (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-metho HETNAM 2 1F4 xy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6- HETNAM 3 1F4 trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]ox HETNAM 4 1F4 y}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxaz HETNAM 5 1F4 ol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1 HETNAM 6 1F4 -carboxylate FORMUL 1F4 C43 H68 N4 O11 RESIDUE 1F5 94 CONECT CBP 4 OBQ CBO H1 H2 CONECT OBQ 2 CBP CBO CONECT CBO 4 CBP OBQ CBM H3 CONECT CBM 4 CBO CBN OBJ CBI CONECT CBN 4 CBM H4 H5 H6 CONECT OBJ 2 CBM CBG CONECT CBG 4 OBJ CBA OBH CBF CONECT CBA 4 CBG OAZ CBB H7 CONECT OAZ 2 CBA CAY CONECT CBB 4 CBA OBC H8 H9 CONECT OBC 2 CBB CBD CONECT CBD 4 OBC H10 H11 H12 CONECT OBH 2 CBG CBI CONECT CBI 4 CBM OBH OBL H13 CONECT OBL 2 CBI CBF CONECT CBF 4 CBG OBL CBE H14 CONECT CBE 4 CBF OBK CAY H15 CONECT OBK 2 CBE H16 CONECT CAY 4 OAZ CBE OAX H17 CONECT OAX 2 CAY CAW CONECT CAW 4 OAX CAB CAV H18 CONECT CAB 4 CAW OAA CAC H19 CONECT OAA 2 CAB H20 CONECT CAC 4 CAB CAD CAE H21 CONECT CAD 4 CAC H22 H23 H24 CONECT CAV 3 CAW CAQ CAN CONECT CAQ 3 CAV CAR CAP CONECT CAR 4 CAQ CAT CAS H25 CONECT CAT 4 CAR H26 H27 H28 CONECT CAS 4 CAR H29 H30 H31 CONECT CAP 4 CAQ CAO H32 H33 CONECT CAO 4 CAP CAN H34 H35 CONECT CAN 4 CAV CAO CAU CAM CONECT CAU 4 CAN H36 H37 H38 CONECT CAM 3 CAN CAL H39 CONECT CAL 3 CAM CAE CAH CONECT CAE 4 CAC CAL CAF H40 CONECT CAF 4 CAE CAG H41 H42 CONECT CAG 4 CAF CAH H43 H44 CONECT CAH 4 CAL CAG OBR CAI CONECT OBR 2 CAH H45 CONECT CAI 4 CAH OAJ H46 H47 CONECT OAJ 2 CAI CAK CONECT CAK 4 OAJ H48 H49 H50 CONECT H1 1 CBP CONECT H2 1 CBP CONECT H3 1 CBO CONECT H4 1 CBN CONECT H5 1 CBN CONECT H6 1 CBN CONECT H7 1 CBA CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CBD CONECT H11 1 CBD CONECT H12 1 CBD CONECT H13 1 CBI CONECT H14 1 CBF CONECT H15 1 CBE CONECT H16 1 OBK CONECT H17 1 CAY CONECT H18 1 CAW CONECT H19 1 CAB CONECT H20 1 OAA CONECT H21 1 CAC CONECT H22 1 CAD CONECT H23 1 CAD CONECT H24 1 CAD CONECT H25 1 CAR CONECT H26 1 CAT CONECT H27 1 CAT CONECT H28 1 CAT CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CAS CONECT H32 1 CAP CONECT H33 1 CAP CONECT H34 1 CAO CONECT H35 1 CAO CONECT H36 1 CAU CONECT H37 1 CAU CONECT H38 1 CAU CONECT H39 1 CAM CONECT H40 1 CAE CONECT H41 1 CAF CONECT H42 1 CAF CONECT H43 1 CAG CONECT H44 1 CAG CONECT H45 1 OBR CONECT H46 1 CAI CONECT H47 1 CAI CONECT H48 1 CAK CONECT H49 1 CAK CONECT H50 1 CAK END HET 1F5 94 HETSYN 1F5 Cotylenin A HETNAM 1F5 (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5- HETNAM 2 1F5 hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl] HETNAM 3 1F5 -3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}ox HETNAM 4 1F5 y)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2, HETNAM 5 1F5 3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulen HETNAM 6 1F5 e-1,5-diol FORMUL 1F5 C33 H50 O11 RESIDUE 1F6 50 CONECT C1 3 C2 C6 C25 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 C5 N11 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT N7 3 C3 C8 C18 CONECT C8 3 N7 C9 O29 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 N11 O30 CONECT N11 3 C4 C10 C24 CONECT C12 3 C9 N13 H5 CONECT N13 3 C12 C14 H4 CONECT C14 4 N13 C15 H6 H7 CONECT C15 4 C14 O16 H8 H9 CONECT O16 2 C15 C17 CONECT C17 4 O16 H10 H11 H12 CONECT C18 3 N7 C19 C23 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C18 C22 H17 CONECT C24 4 N11 H18 H19 H20 CONECT C25 4 C1 F26 F27 F28 CONECT F26 1 C25 CONECT F27 1 C25 CONECT F28 1 C25 CONECT O29 1 C8 CONECT O30 1 C10 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H5 1 C12 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H4 1 N13 END HET 1F6 50 HETNAM 1F6 (3Z)-3-{[(2-methoxyethyl)amino]methylidene}-1-methyl-5- HETNAM 2 1F6 phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H HETNAM 3 1F6 ,5H)-dione FORMUL 1F6 C21 H20 F3 N3 O3 RESIDUE 1F7 87 CONECT O1P 1 P CONECT P 4 O1P O2P O3P O1 CONECT O2P 2 P H1 CONECT O3P 2 P C28 CONECT C1 3 O1C C2 S44 CONECT O1C 1 C1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 O3C C4 H4 CONECT O3C 2 C3 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C6 C8 H12 H13 CONECT C8 4 C7 C9 H14 H15 CONECT C9 4 C8 C10 H16 H17 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 C13 H22 H23 CONECT C13 4 C12 C14 H24 H25 CONECT C14 4 C13 H26 H27 H28 CONECT C28 4 O3P C29 H29 H30 CONECT C29 4 C28 C30 C31 C32 CONECT C30 4 C29 H31 H32 H33 CONECT C31 4 C29 H34 H35 H36 CONECT C32 4 C29 O33 C34 H37 CONECT O33 2 C32 H38 CONECT C34 3 C32 O35 N36 CONECT O35 1 C34 CONECT N36 3 C34 C37 H39 CONECT C37 4 N36 C38 H40 H41 CONECT C38 4 C37 C39 H42 H43 CONECT C39 3 C38 O40 N41 CONECT O40 1 C39 CONECT N41 3 C39 C42 H44 CONECT C42 4 N41 C43 H45 H46 CONECT C43 4 C42 S44 H47 H48 CONECT S44 2 C1 C43 CONECT O1 2 P H49 CONECT H1 1 O2P CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 O3C CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C14 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H29 1 C28 CONECT H30 1 C28 CONECT H31 1 C30 CONECT H32 1 C30 CONECT H33 1 C30 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 O33 CONECT H39 1 N36 CONECT H40 1 C37 CONECT H41 1 C37 CONECT H42 1 C38 CONECT H43 1 C38 CONECT H44 1 N41 CONECT H45 1 C42 CONECT H46 1 C42 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 O1 END HET 1F7 87 HETNAM 1F7 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)b HETNAM 2 1F7 utanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxytetrade HETNAM 3 1F7 canethioate FORMUL 1F7 C25 H49 N2 O9 P S RESIDUE 1F8 29 CONECT SD 2 C15 HSD CONECT C15 4 SD C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C24 CONECT C21 3 C20 C22 C28 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 3 C20 O23 C29 CONECT C25 3 C22 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C21 C27 H28 CONECT C29 4 C24 H29 H29A H29B CONECT HSD 1 SD CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN17 1 N17 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 END HET 1F8 29 HETNAM 1F8 2-methyl-N-(2-sulfanylethyl)-1-benzofuran-3-carboxamide FORMUL 1F8 C12 H13 N O2 S RESIDUE 1FA 69 CONECT F25 1 C24 CONECT C24 4 F25 F27 F26 C21 CONECT F27 1 C24 CONECT F26 1 C24 CONECT C21 3 C24 C22 C20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C18 H23 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 H19 CONECT C18 3 C23 C19 C17 CONECT C17 2 C18 C16 CONECT C16 2 C17 C3 CONECT C3 3 C16 C4 N2 CONECT C4 3 C3 C5 H4 CONECT N2 2 C3 C1 CONECT C1 3 N2 C7 C6 CONECT C7 2 C1 C8 CONECT C8 2 C7 C9 CONECT C9 4 C8 N10 H91 H92 CONECT N10 3 C9 C11 C15 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 O13 H121 H122 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 H141 H142 CONECT C15 4 N10 C14 H151 H152 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 S28 CONECT S28 2 C5 C29 CONECT C29 3 S28 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C34 3 C29 C35 C33 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 H361 H362 CONECT C37 4 C36 C33 H371 H372 CONECT C33 3 C34 C37 C32 CONECT C32 3 C31 C33 O38 CONECT O38 2 C32 C39 CONECT C39 4 O38 C40 H391 H392 CONECT C40 3 C39 O42 O41 CONECT O42 1 C40 CONECT O41 2 C40 HO41 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H4 1 C4 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H6 1 C6 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HO41 1 O41 END HET 1FA 69 HETSYN 1FA {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETH HETSYN 2 1FA YL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY} HETSYN 3 1FA -ACETIC ACID HETNAM 1FA [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUO HETNAM 2 1FA ROMETHYL)PHENYL]ETHYNYL}PYRIDIN-4-YL]THIO}-2,3-DIHYDRO- HETNAM 3 1FA 1H-INDEN- 4-YL)OXY]ACETIC ACID FORMUL 1FA C32 H27 F3 N2 O4 S1 RESIDUE 1FB 38 CONECT CAA 4 CAV H1 H2 H3 CONECT CAV 4 CAA CAB CAC NAU CONECT CAB 4 CAV H4 H5 H6 CONECT CAC 4 CAV H7 H8 H9 CONECT NAU 3 CAV NAM C4 CONECT NAM 2 NAU CAR CONECT C4 3 NAU N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H10 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H11 H12 CONECT C5 3 C4 C6 CAR CONECT CAR 3 NAM C5 OAN CONECT OAN 2 CAR CAQ CONECT CAQ 3 OAN CAJ CAH CONECT CAJ 3 CAQ CAO H13 CONECT CAO 3 CAJ CL1 CAG CONECT CL1 1 CAO CONECT CAG 3 CAO CAF H14 CONECT CAF 3 CAG CAH H15 CONECT CAH 3 CAQ CAF H16 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 C2 CONECT H11 1 NAD CONECT H12 1 NAD CONECT H13 1 CAJ CONECT H14 1 CAG CONECT H15 1 CAF CONECT H16 1 CAH END HET 1FB 38 HETNAM 1FB 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyri HETNAM 2 1FB midin-4-amine FORMUL 1FB C15 H16 Cl1 N5 O1 RESIDUE 1FC 37 CONECT F24 1 C2' CONECT C2' 4 F24 C3' C1' H1 CONECT C3' 4 C2' O3' C4' H2 CONECT O3' 2 C3' H3 CONECT C4' 4 C3' C5' O4' H4 CONECT C5' 4 C4' O5' H5 H6 CONECT O5' 2 C5' P CONECT P 4 O5' OP2 OP1 OP3 CONECT OP2 2 P H7 CONECT OP1 1 P CONECT C1' 4 C2' O4' N1 H9 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H10 CONECT C5 3 C6 C21 C4 CONECT C21 3 C5 O23 O22 CONECT O23 2 C21 H11 CONECT O22 1 C21 CONECT C4 3 C5 N4 N3 CONECT N4 3 C4 H12 H13 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT H1 1 C2' CONECT H2 1 C3' CONECT H3 1 O3' CONECT H4 1 C4' CONECT H5 1 C5' CONECT H6 1 C5' CONECT H7 1 OP2 CONECT H9 1 C1' CONECT H10 1 C6 CONECT H11 1 O23 CONECT H12 1 N4 CONECT H13 1 N4 CONECT OP3 2 P H8 CONECT H8 1 OP3 END HET 1FC 37 HETNAM 1FC 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabin HETNAM 2 1FC ofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylic ac HETNAM 3 1FC id FORMUL 1FC C10 H13 F1 N3 O9 P1 RESIDUE 1FD 21 CONECT F3 1 C1 CONECT C1 4 F3 F1 F2 O CONECT F1 1 C1 CONECT F2 1 C1 CONECT O 2 C1 C2 CONECT C2 3 O C7 C3 CONECT C7 3 C2 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C5 3 C6 C8 C4 CONECT C8 4 C5 N H3 H4 CONECT N 3 C8 H5 H6 CONECT C4 3 C5 C3 H8 CONECT C3 3 C2 C4 H9 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 N CONECT H6 1 N CONECT H8 1 C4 CONECT H9 1 C3 END HET 1FD 21 HETNAM 1FD 1-[4-(trifluoromethoxy)phenyl]methanamine FORMUL 1FD C8 H8 F3 N1 O1 RESIDUE 1FE 25 CONECT O2 1 C6 CONECT C6 3 O2 N2 N3 CONECT N2 3 C6 C5 H1 CONECT N3 3 C6 C7 H2 CONECT C7 3 N3 C5 C8 CONECT C5 3 N2 C7 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C8 3 C7 C2 H5 CONECT C2 3 C3 C8 N1 CONECT N1 3 C2 C1 H6 CONECT C1 3 N1 O1 C9 CONECT O1 1 C1 CONECT C9 4 C1 N4 H7 H8 CONECT N4 3 C9 H9 H10 CONECT H1 1 N2 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C8 CONECT H6 1 N1 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 N4 CONECT H10 1 N4 END HET 1FE 25 HETNAM 1FE N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide FORMUL 1FE C9 H10 N4 O2 RESIDUE 1FF 25 CONECT O1 2 C11 H1 CONECT C11 3 O1 O2 C1 CONECT O2 1 C11 CONECT C1 3 C11 C3 C2 CONECT C3 3 C1 N2 H2 CONECT N2 2 C3 N1 CONECT N1 3 N2 C4 C2 CONECT C4 4 N1 H3 H4 H5 CONECT C2 3 C1 N1 C5 CONECT C5 3 C2 C10 C6 CONECT C10 3 C5 C9 H6 CONECT C9 3 C10 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C7 3 C8 C6 H9 CONECT C6 3 C5 C7 H10 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 END HET 1FF 25 HETNAM 1FF 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid FORMUL 1FF C11 H10 N2 O2 RESIDUE 1FG 49 CONECT O2 1 C15 CONECT C15 3 O2 N3 C16 CONECT N3 2 C15 C14 CONECT C16 3 C15 C21 C17 CONECT C21 3 C16 C20 N4 CONECT C20 3 C21 C19 H1 CONECT C19 3 C20 C18 H2 CONECT C18 3 C19 C17 H3 CONECT C17 3 C16 C18 H4 CONECT N4 3 C21 C14 H5 CONECT C14 3 N3 N4 C13 CONECT C13 4 C14 N1 H6 H7 CONECT N1 3 C13 C1 C2 CONECT C1 4 N1 H9 H10 H11 CONECT C2 4 N1 C3 H12 H13 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT N2 3 C3 C12 C4 CONECT C12 3 N2 C11 C7 CONECT C11 3 C12 C10 H14 CONECT C10 3 C11 C9 H15 CONECT C9 3 C10 C8 H16 CONECT C8 3 C9 C7 H17 CONECT C7 3 C12 C8 C6 CONECT C6 4 C7 C5 H18 H19 CONECT C5 4 C6 C4 H20 H21 CONECT C4 4 N2 C5 H22 H23 CONECT H1 1 C20 CONECT H2 1 C19 CONECT H3 1 C18 CONECT H4 1 C17 CONECT H5 1 N4 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C8 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C4 CONECT H23 1 C4 END HET 1FG 49 HETNAM 1FG 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methy HETNAM 2 1FG l)amino}methyl)quinazolin-4(1H)-one FORMUL 1FG C21 H22 N4 O2 RESIDUE 1FH 87 CONECT FE 4 NA NB NC ND CONECT NA 3 FE C1A C4A CONECT NB 3 FE C1B C4B CONECT NC 3 FE C1C C4C CONECT ND 3 FE C4D C1D CONECT C1A 3 NA CHA C2A CONECT CHA 3 C1A C4D HHA CONECT C4D 3 ND CHA C3D CONECT C1B 3 NB CHB C2B CONECT CHB 3 C1B C4A HHB CONECT C4A 3 NA CHB C3A CONECT C1C 3 NC CHC C2C CONECT CHC 3 C1C C4B CG CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D C4C HHD CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A CAA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B CMB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT C2C 4 C1C CMC C3C H2C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT C3C 4 C4C C2C CAC H3C CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT C2D 3 C1D CMD C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHC CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H2A 1 O2A CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT H2C 1 C2C CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT H3C 1 C3C CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 1FH 87 HETNAM 1FH 12-PHENYLHEME FORMUL 1FH C40 H38 Fe N4 O4 RESIDUE 1FI 32 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 N10 N4 CONECT C11 4 C12 N10 H1 H2 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C16 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C12 C16 H6 CONECT C18 4 C13 F19 F20 F21 CONECT C5 3 C6 N4 H7 CONECT C6 3 N1 C5 H8 CONECT C7 3 C2 N9 O8 CONECT F19 1 C18 CONECT F20 1 C18 CONECT F21 1 C18 CONECT N10 3 C3 C11 H9 CONECT N4 2 C3 C5 CONECT N9 3 C7 H10 H11 CONECT O8 1 C7 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 N10 CONECT H10 1 N9 CONECT H11 1 N9 END HET 1FI 32 HETNAM 1FI 3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazine-2-ca HETNAM 2 1FI rboxamide FORMUL 1FI C13 H11 F3 N4 O1 RESIDUE 1FJ 38 CONECT C10 3 C03 N11 O19 CONECT C13 3 C17 C05 H1 CONECT C17 3 C13 S12 H2 CONECT C20 3 C24 C16 C25 CONECT C21 3 C22 C14 H3 CONECT C22 3 C21 C24 H4 CONECT C24 3 C20 C22 H5 CONECT N01 3 C02 C04 C05 CONECT C02 3 N01 C03 N07 CONECT C03 3 C10 C02 S08 CONECT C04 3 N01 S08 S15 CONECT C05 3 C13 N01 C06 CONECT C06 3 C05 C09 S12 CONECT N07 3 C02 C09 H13 CONECT S08 2 C03 C04 CONECT C09 3 C06 N07 O18 CONECT N11 3 C10 C14 H6 CONECT S12 2 C17 C06 CONECT C14 3 C21 N11 C16 CONECT S15 1 C04 CONECT C16 3 C20 C14 C23 CONECT O18 1 C09 CONECT O19 1 C10 CONECT C23 4 C16 H7 H8 H9 CONECT C25 4 C20 H10 H11 H12 CONECT H1 1 C13 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C22 CONECT H5 1 C24 CONECT H6 1 N11 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 N07 END HET 1FJ 38 HETNAM 1FJ ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylid HETNAM 2 1FJ ene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca- HETNAM 3 1FJ 2(6),3,9-triene-10-carboxamide FORMUL 1FJ C17 H13 N3 O2 S3 RESIDUE 1FK 31 CONECT O 1 C1 CONECT C1 3 O C C2 CONECT C 4 C1 H1 H2 H3 CONECT C2 3 C1 N3 C3 CONECT N3 3 C2 C13 C9 CONECT C13 3 N3 C12 H4 CONECT C12 3 C13 C11 H5 CONECT C11 3 C12 N2 C10 CONECT N2 3 C11 H6 H7 CONECT C10 3 C11 C9 H8 CONECT C9 3 N3 C10 C4 CONECT C4 3 C9 C3 C5 CONECT C3 3 C2 C4 H9 CONECT C5 3 C4 N1 N CONECT N1 2 C5 C8 CONECT C8 3 N1 C7 H10 CONECT C7 3 C8 C6 H11 CONECT C6 3 C7 N H12 CONECT N 2 C5 C6 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C13 CONECT H5 1 C12 CONECT H6 1 N2 CONECT H7 1 N2 CONECT H8 1 C10 CONECT H9 1 C3 CONECT H10 1 C8 CONECT H11 1 C7 CONECT H12 1 C6 END HET 1FK 31 HETNAM 1FK 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone FORMUL 1FK C14 H12 N4 O1 RESIDUE 1FL 26 CONECT FAT 1 CAN CONECT CAN 3 FAT CAM CAO CONECT CAM 3 CAN CAF HAM CONECT CAF 3 CAM FAE CAG CONECT FAE 1 CAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAG CAO HAH CONECT CAO 3 CAN CAH CAP CONECT CAP 3 CAO CAI CAQ CONECT CAI 3 CAP CAJ HAI CONECT CAJ 3 CAI CAC CAK CONECT CAC 3 CAJ OAD OAB CONECT OAD 2 CAC HAD CONECT OAB 1 CAC CONECT CAQ 3 CAP CAR HAQ CONECT CAR 3 CAQ CAK HAR CONECT CAK 3 CAJ CAR OAL CONECT OAL 2 CAK HAL CONECT HAM 1 CAM CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAD 1 OAD CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAL 1 OAL END HET 1FL 26 HETSYN 1FL Diflunisal HETNAM 1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID FORMUL 1FL C13 H8 F2 O3 RESIDUE 1FM 48 CONECT C2 3 C3 C11 C26 CONECT C3 3 C2 C14 C23 CONECT C11 3 C2 C16 O46 CONECT C14 3 C3 C15 H14 CONECT C15 3 C14 C16 O48 CONECT O15 2 C26 C31 CONECT C16 3 C11 C15 H16 CONECT C17 3 C23 C34 H17 CONECT C18 4 C31 C42 H18 H18A CONECT C23 3 C3 C17 H23 CONECT C24 4 C34 C39 O42 H24 CONECT C26 3 C2 O15 O38 CONECT C31 4 O15 C18 C62 H31 CONECT C34 4 C17 C24 H34 H34A CONECT O38 1 C26 CONECT C39 4 C24 C40 O44 H39 CONECT C40 3 C39 O40 C41 CONECT O40 1 C40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C18 C41 H42 CONECT O42 2 C24 HO42 CONECT O44 2 C39 HO44 CONECT O46 2 C11 HO46 CONECT O48 2 C15 C59 CONECT C59 4 O48 H59 H59A H59B CONECT C62 4 C31 H62 H62A H62B CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H39 1 C39 CONECT H41 1 C41 CONECT H42 1 C42 CONECT HO42 1 O42 CONECT HO44 1 O44 CONECT HO46 1 O46 CONECT H59 1 C59 CONECT H59A 1 C59 CONECT H59B 1 C59 CONECT H62 1 C62 CONECT H62A 1 C62 CONECT H62B 1 C62 END HET 1FM 48 HETSYN 1FM (5Z)-7-Oxozeaenol HETNAM 1FM (3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl HETNAM 2 1FM -3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8 HETNAM 3 1FM H)-dione FORMUL 1FM C19 H22 O7 RESIDUE 1FN 50 CONECT C13 3 C12 C8 F14 CONECT C18 3 C17 C20 C24 CONECT C17 3 C18 N15 O19 CONECT C20 3 C18 N21 O25 CONECT C22 3 C23 N21 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C18 C23 H24 CONECT C11 3 C12 C10 N15 CONECT C12 3 C13 C11 H12 CONECT C34 3 C33 C26 H34 CONECT C27 3 C1 C28 H27 CONECT C33 3 C34 C32 H33 CONECT C1 3 C27 C2 C6 CONECT C2 3 C1 N3 N29 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O7 CONECT O7 2 C6 C8 CONECT C8 3 C13 O7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C11 C9 H10 CONECT F14 1 C13 CONECT N15 3 C17 C11 HN15 CONECT O19 1 C17 CONECT N21 3 C20 C22 C26 CONECT O25 1 C20 CONECT C26 3 C34 N21 C30 CONECT C28 3 C27 N29 H28 CONECT N29 3 C2 C28 HN29 CONECT C30 3 C26 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C33 C31 F35 CONECT F35 1 C32 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H12 1 C12 CONECT H34 1 C34 CONECT H27 1 C27 CONECT H33 1 C33 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN15 1 N15 CONECT H28 1 C28 CONECT HN29 1 N29 CONECT H30 1 C30 CONECT H31 1 C31 END HET 1FN 50 HETNAM 1FN 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyri HETNAM 2 1FN din-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxa HETNAM 3 1FN mide FORMUL 1FN C25 H16 F2 N4 O3 RESIDUE 1FO 36 CONECT OAA 1 CAQ CONECT OAB 1 CAR CONECT OAC 1 CAT CONECT OAD 2 CAR HOAD CONECT OAE 2 CAS H12 CONECT FAF 1 CAU CONECT CAG 3 CAH CAQ HAG CONECT CAH 3 CAG CAV HAH CONECT CAI 3 CAQ CAS HAI CONECT CAJ 3 CAK CAL HAJ CONECT CAK 3 CAJ CAU HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 NAP CAX HAM CONECT CAN 3 CAU CAW HAN CONECT CAO 3 CAV CAX HAO CONECT NAP 3 CAM CAV HNAP CONECT CAQ 3 OAA CAG CAI CONECT CAR 3 OAB OAD CAS CONECT CAS 3 OAE CAI CAR CONECT CAT 3 OAC CAW CAX CONECT CAU 3 FAF CAK CAN CONECT CAV 3 CAH CAO NAP CONECT CAW 3 CAL CAN CAT CONECT CAX 3 CAM CAO CAT CONECT HOAD 1 OAD CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT H12 1 OAE END HET 1FO 36 HETNAM 1FO 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxoh HETNAM 2 1FO exa-2,5-dienoic acid FORMUL 1FO C17 H12 F1 N1 O5 RESIDUE 1FP 18 CONECT OAA 1 CAB CONECT CAB 3 OAA NAH HAB CONECT CAC 4 CAE NAG HAC HACA CONECT CAD 4 CAF NAG HAD HADA CONECT CAE 4 CAC NAH HAE HAEA CONECT CAF 4 CAD NAH HAF HAFA CONECT NAG 3 CAC CAD HNAG CONECT NAH 3 CAB CAE CAF CONECT HAB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HNAG 1 NAG END HET 1FP 18 HETNAM 1FP piperazine-1-carbaldehyde FORMUL 1FP C5 H10 N2 O1 RESIDUE 1FQ 36 CONECT OAA 1 CAQ CONECT OAB 2 CAR HOAB CONECT OAC 1 CAT CONECT OAD 1 CAR CONECT OAE 2 CAS H12 CONECT FAF 1 CAU CONECT CAG 3 CAH CAQ HAG CONECT CAH 3 CAG CAV HAH CONECT CAI 3 CAQ CAS HAI CONECT CAJ 3 CAL CAU HAJ CONECT CAK 3 CAM CAU HAK CONECT CAL 3 CAJ CAW HAL CONECT CAM 3 CAK CAW HAM CONECT CAN 3 NAP CAX HAN CONECT CAO 3 CAV CAX HAO CONECT NAP 3 CAN CAV HNAP CONECT CAQ 3 OAA CAG CAI CONECT CAR 3 OAB OAD CAS CONECT CAS 3 OAE CAI CAR CONECT CAT 3 OAC CAW CAX CONECT CAU 3 FAF CAJ CAK CONECT CAV 3 CAH CAO NAP CONECT CAW 3 CAL CAM CAT CONECT CAX 3 CAN CAO CAT CONECT HOAB 1 OAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HNAP 1 NAP CONECT H12 1 OAE END HET 1FQ 36 HETNAM 1FQ (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydrox HETNAM 2 1FQ y-4-oxohexa-2,5-dienoic acid FORMUL 1FQ C17 H12 F1 N1 O5 RESIDUE 1FR 51 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 3 C23 C25 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 N7 C29 H22 CONECT C17 4 C14 C18 H17 H17A CONECT C15 3 C14 C10 H15 CONECT C12 3 C13 C11 CL CONECT C13 3 C12 C14 H13 CONECT C14 3 C17 C15 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C15 C11 C8 CONECT C8 3 C10 C4 N9 CONECT C4 3 C8 C5 C3 CONECT C5 3 C4 C6 O21 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 N7 CONECT CL 1 C12 CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 O20 H19 H19A CONECT O20 2 C19 HO20 CONECT O21 2 C5 N9 CONECT N9 2 C8 O21 CONECT N1 2 C6 C2 CONECT N7 3 C22 C2 HN7 CONECT C29 4 C22 H29 H29A H29B CONECT C25 3 C26 C24 H25 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H22 1 C22 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT HN7 1 N7 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H25 1 C25 END HET 1FR 51 HETSYN 1FR 3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c] HETSYN 2 1FR pyridin-3-yl]-phenyl}-propan-1-ol HETNAM 1FR 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5 HETNAM 2 1FR ,4-c]pyridin-3-yl)phenyl]propan-1-ol FORMUL 1FR C23 H22 Cl1 N3 O2 RESIDUE 1FS 40 CONECT O3 2 C7 C8 CONECT O5 1 N3 CONECT C1 2 C2 N1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 N2 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 O3 C2 C6 CONECT C8 3 O3 C9 C13 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 CL CONECT C12 3 C11 C13 H6 CONECT C17 3 C16 C18 N3 CONECT C16 3 C17 C15 H7 CONECT C15 3 C16 C14 H8 CONECT C14 3 C15 C19 O4 CONECT C13 3 C8 C12 O4 CONECT C18 3 C17 C19 H9 CONECT C19 3 C14 C18 C20 CONECT C20 2 C19 N4 CONECT N3 3 O5 C17 O6 CONECT O6 1 N3 CONECT N4 1 C20 CONECT O4 2 C14 C13 CONECT CL 1 C11 CONECT N2 3 C4 O2 O1 CONECT O2 1 N2 CONECT O1 1 N2 CONECT N1 1 C1 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C16 CONECT H8 1 C15 CONECT H9 1 C18 END HET 1FS 40 HETNAM 1FS 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitroben HETNAM 2 1FS zonitrile) FORMUL 1FS C20 H9 Cl1 N4 O6 RESIDUE 1FT 50 CONECT CAQ 4 OAB CAT OAN H18 CONECT OAB 2 CAQ H19 CONECT CAT 4 CAQ OAC CAX H16 CONECT OAC 2 CAT H17 CONECT CAX 4 CAT OAG CAZ H14 CONECT OAG 2 CAX H15 CONECT CAZ 4 CAX CAR SAP H13 CONECT CAR 4 CAZ OAN CAK H20 CONECT OAN 2 CAQ CAR CONECT CAK 4 CAR OAA H22 H21 CONECT OAA 2 CAK H23 CONECT SAP 2 CAZ C1 CONECT OAH 1 PBA CONECT PBA 4 OAH OAI OAJ O6 CONECT OAI 2 PBA H1 CONECT OAJ 2 PBA H2 CONECT O6 2 PBA C6 CONECT C6 4 O6 C5 H3 H4 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H6 CONECT O4 2 C4 H7 CONECT C3 4 C4 O3 C2 H8 CONECT O3 2 C3 H9 CONECT C2 4 C3 O2 C1 H10 CONECT O2 2 C2 H11 CONECT C1 4 SAP O5 C2 H12 CONECT H18 1 CAQ CONECT H19 1 OAB CONECT H16 1 CAT CONECT H17 1 OAC CONECT H14 1 CAX CONECT H15 1 OAG CONECT H13 1 CAZ CONECT H20 1 CAR CONECT H22 1 CAK CONECT H21 1 CAK CONECT H23 1 OAA CONECT H1 1 OAI CONECT H2 1 OAJ CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C5 CONECT H6 1 C4 CONECT H7 1 O4 CONECT H8 1 C3 CONECT H9 1 O3 CONECT H10 1 C2 CONECT H11 1 O2 CONECT H12 1 C1 END HET 1FT 50 HETSYN 1FT thiocellobiose-6P HETNAM 1FT 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D- HETNAM 2 1FT glucopyranose FORMUL 1FT C12 H23 O13 P1 S1 RESIDUE 1FV 70 CONECT CAM 4 CAH CBF H1 H2 CONECT CAH 4 CAM CAN H3 H4 CONECT CAN 4 CAH CBF H5 H6 CONECT CBF 4 CAM CAN CAZ H7 CONECT CAZ 3 CBF OAA NAV CONECT OAA 1 CAZ CONECT NAV 3 CAZ CAI H8 CONECT CAI 4 NAV CAG H9 H10 CONECT CAG 4 CAI CAJ H11 H12 CONECT CAJ 4 CAG NAW H13 H14 CONECT NAW 3 CAJ C4 H15 CONECT C4 3 NAW N3 C5 CONECT N3 2 C4 C2 CONECT C5 3 C4 CBG C6 CONECT CBG 4 C5 CAO CAP H16 CONECT CAO 4 CBG CAP H17 H18 CONECT CAP 4 CBG CAO H19 H20 CONECT C6 3 C5 N1 H21 CONECT N1 2 C6 C2 CONECT C2 3 N3 N1 NAX CONECT NAX 3 C2 CBB H22 CONECT CBB 3 NAX CAF CAD CONECT CAF 3 CBB CBA H23 CONECT CAD 3 CBB CAB H24 CONECT CAB 3 CAD CAC H25 CONECT CAC 3 CAB CBA H26 CONECT CBA 3 CAF CAC CAS CONECT CAS 4 CBA NBH H27 H28 CONECT NBH 3 CAS CAQ CAR CONECT CAQ 4 NBH CAK H30 H31 CONECT CAK 4 CAQ OAY H32 H33 CONECT OAY 2 CAK CAL CONECT CAL 4 OAY CAR H34 H35 CONECT CAR 4 NBH CAL H36 H37 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAN CONECT H6 1 CAN CONECT H7 1 CBF CONECT H8 1 NAV CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAG CONECT H12 1 CAG CONECT H13 1 CAJ CONECT H14 1 CAJ CONECT H15 1 NAW CONECT H16 1 CBG CONECT H17 1 CAO CONECT H18 1 CAO CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 C6 CONECT H22 1 NAX CONECT H23 1 CAF CONECT H24 1 CAD CONECT H25 1 CAB CONECT H26 1 CAC CONECT H27 1 CAS CONECT H28 1 CAS CONECT H30 1 CAQ CONECT H31 1 CAQ CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAL CONECT H35 1 CAL CONECT H36 1 CAR CONECT H37 1 CAR END HET 1FV 70 HETSYN 1FV MRT67307 HETNAM 1FV N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl HETNAM 2 1FV ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami HETNAM 3 1FV de FORMUL 1FV C26 H36 N6 O2 RESIDUE 1FW 49 CONECT O26 1 C25 CONECT C25 3 O26 C27 N8 CONECT C27 3 C25 C28 C5 CONECT C28 3 C27 C2 H1 CONECT C5 3 C27 N6 C4 CONECT N6 2 C5 C7 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C28 C3 F1 CONECT F1 1 C2 CONECT N8 3 C25 C7 C9 CONECT C7 3 N6 N8 H4 CONECT C9 4 N8 C17 C10 H5 CONECT C17 3 C9 N19 O18 CONECT N19 3 C17 C20 H6 CONECT C20 3 N19 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H7 CONECT C23 3 C22 S24 H8 CONECT S24 2 C20 C23 CONECT O18 1 C17 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H12 H13 CONECT C13 4 C12 C14 H14 H15 CONECT C14 4 C13 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 4 C11 C15 H20 H21 CONECT H1 1 C28 CONECT H2 1 C4 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 N19 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C16 END HET 1FW 49 HETNAM 1FW (2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl) HETNAM 2 1FW -N-(1,3-thiazol-2-yl)propanamide FORMUL 1FW C20 H21 F1 N4 O2 S1 RESIDUE 1FX 50 CONECT O28 1 C27 CONECT C27 3 O28 C29 N10 CONECT C29 3 C27 C30 C5 CONECT C30 3 C29 C2 H1 CONECT C5 3 C29 N6 C4 CONECT N6 3 C5 C8 H2 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C30 C3 F1 CONECT F1 1 C2 CONECT N10 3 C27 C8 C11 CONECT C8 3 N6 N10 O9 CONECT O9 1 C8 CONECT C11 4 N10 C19 C12 H5 CONECT C19 3 C11 N21 O20 CONECT N21 3 C19 C22 H6 CONECT C22 3 N21 N23 S26 CONECT N23 2 C22 C24 CONECT C24 3 N23 C25 H7 CONECT C25 3 C24 S26 H8 CONECT S26 2 C22 C25 CONECT O20 1 C19 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C12 C14 C18 H11 CONECT C14 4 C13 C15 H12 H13 CONECT C15 4 C14 C16 H14 H15 CONECT C16 4 C15 C17 H16 H17 CONECT C17 4 C16 C18 H18 H19 CONECT C18 4 C13 C17 H20 H21 CONECT H1 1 C30 CONECT H2 1 N6 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C11 CONECT H6 1 N21 CONECT H7 1 C24 CONECT H8 1 C25 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 END HET 1FX 50 HETNAM 1FX (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquin HETNAM 2 1FX azolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide FORMUL 1FX C20 H21 F1 N4 O3 S1 RESIDUE 1FY 53 CONECT O18 1 C17 CONECT C17 3 O18 N19 C9 CONECT N19 3 C17 C20 H1 CONECT C20 3 N19 N21 S24 CONECT N21 2 C20 C22 CONECT C22 3 N21 C23 H2 CONECT C23 3 C22 S24 H3 CONECT S24 2 C20 C23 CONECT C9 4 C17 N8 C10 H4 CONECT N8 3 C9 C7 C25 CONECT C7 4 N8 C6 H5 H6 CONECT C6 4 C7 N5 H7 H8 CONECT N5 3 C6 S2 C27 CONECT S2 4 N5 O4 C1 O3 CONECT O4 1 S2 CONECT C1 4 S2 H9 H10 H11 CONECT O3 1 S2 CONECT C27 4 N5 C25 H12 H13 CONECT C25 3 N8 C27 O26 CONECT O26 1 C25 CONECT C10 4 C9 C11 H14 H15 CONECT C11 4 C10 C12 C16 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C14 C16 H23 H24 CONECT C16 4 C11 C15 H25 H26 CONECT H1 1 N19 CONECT H2 1 C22 CONECT H3 1 C23 CONECT H4 1 C9 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 END HET 1FY 53 HETNAM 1FY (2S)-3-cyclohexyl-2-[4-(methylsulfonyl)-2-oxopiperazin- HETNAM 2 1FY 1-yl]-N-(1,3-thiazol-2-yl)propanamide FORMUL 1FY C17 H26 N4 O4 S2 RESIDUE 1FZ 47 CONECT O2 1 C2 CONECT O4 1 C4 CONECT C4 3 O4 C5 N3 CONECT C5 3 C4 C6 C5M CONECT C6 3 C5 N1 H1 CONECT C5M 4 C5 H2 H3 H4 CONECT N3 3 C4 C2 H5 CONECT C2 3 O2 N3 N1 CONECT N1 3 C6 C2 C1' CONECT C1' 4 N1 C2' O4' H6 CONECT C2' 4 C1' C3' H7 H8 CONECT C3' 4 C2' O3' C4' H9 CONECT O3' 2 C3' H10 CONECT O4' 2 C1' C4' CONECT C4' 4 C3' O4' C5' H11 CONECT C5' 4 C4' O5' H12 H13 CONECT O5' 2 C5' PA CONECT PA 4 O5' O1A O2A N3A CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT N3A 3 PA PB H15 CONECT PB 4 N3A O1B O2B O3B CONECT O1B 2 PB H16 CONECT O2B 1 PB CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O3G O2G CONECT O1G 2 PG H17 CONECT O3G 1 PG CONECT O2G 2 PG H18 CONECT H1 1 C6 CONECT H2 1 C5M CONECT H3 1 C5M CONECT H4 1 C5M CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C3' CONECT H10 1 O3' CONECT H11 1 C4' CONECT H12 1 C5' CONECT H13 1 C5' CONECT H14 1 O2A CONECT H15 1 N3A CONECT H16 1 O1B CONECT H17 1 O1G CONECT H18 1 O2G END HET 1FZ 47 HETNAM 1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl] HETNAM 2 1FZ amino}phosphoryl]thymidine FORMUL 1FZ C10 H18 N3 O13 P3 RESIDUE 1G0 48 CONECT O1 2 C2 H1 CONECT C2 4 O1 C4 C7 H2 CONECT C4 4 C2 C5 H3 H4 CONECT C5 4 C4 C7 C8 H5 CONECT C7 4 C2 C5 H6 H7 CONECT C8 3 C5 N9 N17 CONECT N9 2 C8 C10 CONECT C10 3 N9 C11 C18 CONECT C11 3 C10 C12 N17 CONECT C12 3 C11 N13 N14 CONECT N13 3 C12 H8 H9 CONECT N14 2 C12 C15 CONECT C15 3 N14 C16 H10 CONECT C16 3 C15 N17 H11 CONECT N17 3 C8 C11 C16 CONECT C18 3 C10 C19 C30 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 O22 C29 CONECT O22 2 C21 C23 CONECT C23 3 O22 C24 C28 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 C27 H16 CONECT C27 3 C26 C28 H17 CONECT C28 3 C23 C27 H18 CONECT C29 3 C21 C30 H19 CONECT C30 3 C18 C29 H20 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 N13 CONECT H9 1 N13 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 END HET 1G0 48 HETNAM 1G0 cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin HETNAM 2 1G0 -3-yl]cyclobutanol FORMUL 1G0 C22 H20 N4 O2 RESIDUE 1G1 95 CONECT C12 3 O13 C8 N14 CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H43 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H45 H46 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H47 CONECT C1 3 C2 C6 H48 CONECT C4 3 C3 C5 H49 CONECT C5 3 C4 C6 H50 CONECT C6 3 C1 C5 H51 CONECT N14 3 C12 C15 H42 CONECT C15 4 N14 C25 C16 H32 CONECT C25 3 C15 O26 N27 CONECT O26 1 C25 CONECT C16 4 C15 C17 H33 H34 CONECT C17 4 C16 C18 C19 H35 CONECT C18 4 C17 H39 H40 H41 CONECT C19 4 C17 H36 H37 H38 CONECT N27 3 C25 C28 H31 CONECT C28 4 N27 C33 C29 H21 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT C29 4 C28 C30 H22 H23 CONECT C30 4 C29 C31 C32 H24 CONECT C31 4 C30 H28 H29 H30 CONECT C32 4 C30 H25 H26 H27 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C33 C36 H20 CONECT H43 1 C8 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C2 CONECT H48 1 C1 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT H42 1 N14 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C17 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C19 CONECT H31 1 N27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 END HET 1G1 95 HETNAM 1G1 N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound HETNAM 2 1G1 form FORMUL 1G1 C33 H49 N7 O5 S RESIDUE 1G2 23 CONECT C12 3 O13 C8 OXT CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H43 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H45 H46 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H47 CONECT C1 3 C2 C6 H48 CONECT C4 3 C3 C5 H49 CONECT C5 3 C4 C6 H50 CONECT C6 3 C1 C5 H51 CONECT H43 1 C8 CONECT H45 1 C7 CONECT H46 1 C7 CONECT H47 1 C2 CONECT H48 1 C1 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT OXT 2 C12 HXT CONECT HXT 1 OXT END HET 1G2 23 HETNAM 1G2 (2S)-2-azido-3-phenylpropanoic acid FORMUL 1G2 C9 H9 N3 O2 RESIDUE 1G3 37 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C36 H20 H21 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 CONECT H21 1 N35 END HET 1G3 37 HETNAM 1G3 (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan- HETNAM 2 1G3 2-amine FORMUL 1G3 C12 H20 N2 O2 S1 RESIDUE 1G4 43 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 4 NB CAA H11 H12 CONECT CAA 4 CA NA CBA H13 CONECT NA 3 CB CAA H14 CONECT CBA 4 CAA CGA H15 H16 CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 H17 CONECT CE2 3 CD2 CZA H18 CONECT CZA 3 CE2 OHA CE1 CONECT OHA 2 CZA H19 CONECT CE1 3 CZA CD1 H20 CONECT CD1 3 CGA CE1 H21 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H11 1 CA CONECT H12 1 CA CONECT H13 1 CAA CONECT H14 1 NA CONECT H15 1 CBA CONECT H16 1 CBA CONECT H17 1 CD2 CONECT H18 1 CE2 CONECT H19 1 OHA CONECT H20 1 CE1 CONECT H21 1 CD1 END HET 1G4 43 HETNAM 1G4 (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one FORMUL 1G4 C18 H20 N2 O3 RESIDUE 1G5 80 CONECT C1 3 C6 C2 H5 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H7 CONECT C4 3 C5 C3 C9 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 O8 CONECT C7 4 C3 H1 H2 H3 CONECT C9 3 C4 O32 N10 CONECT O8 2 C2 H4 CONECT O32 1 C9 CONECT N10 3 C9 C11 H8 CONECT C11 4 N10 C15 C12 H9 CONECT C15 3 C11 O16 N17 CONECT O16 1 C15 CONECT C12 4 C11 C13 C14 H10 CONECT C13 4 C12 H11 H12 H13 CONECT C14 4 C12 H14 H15 H16 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C40 H18 CONECT C19 3 C18 O33 N20 CONECT O33 1 C19 CONECT C40 4 C18 O41 H19 H20 CONECT O41 2 C40 H21 CONECT O38 1 S36 CONECT S36 4 O38 O37 C39 C35 CONECT O37 1 S36 CONECT C39 4 S36 H28 H29 H30 CONECT C35 4 S36 C23 H26 H27 CONECT C23 4 C35 C21 H24 H25 CONECT C21 4 C23 C22 N20 H23 CONECT C22 4 C21 C24 H31 H32 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H33 CONECT C26 3 C25 C27 H34 CONECT C27 3 C26 C30 C28 CONECT C30 4 C27 N31 H35 H36 CONECT N31 3 C30 H37 H38 CONECT C28 3 C27 C29 H40 CONECT C29 3 C24 C28 H41 CONECT N20 3 C19 C21 H22 CONECT H5 1 C1 CONECT H6 1 C6 CONECT H7 1 C5 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 O8 CONECT H8 1 N10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 C40 CONECT H20 1 C40 CONECT H21 1 O41 CONECT H28 1 C39 CONECT H29 1 C39 CONECT H30 1 C39 CONECT H26 1 C35 CONECT H27 1 C35 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H23 1 C21 CONECT H31 1 C22 CONECT H32 1 C22 CONECT H33 1 C25 CONECT H34 1 C26 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 N31 CONECT H38 1 N31 CONECT H40 1 C28 CONECT H41 1 C29 CONECT H22 1 N20 END HET 1G5 80 HETNAM 1G5 HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound f HETNAM 2 1G5 orm FORMUL 1G5 C28 H40 N4 O7 S RESIDUE 1G6 101 CONECT C12 3 O13 C8 N14 CONECT O13 1 C12 CONECT C8 4 C12 N9 C7 H45 CONECT N9 2 C8 N10 CONECT N10 2 N9 N11 CONECT N11 1 N10 CONECT C7 4 C8 C3 H47 H48 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C1 H49 CONECT C1 3 C2 C6 H53 CONECT C4 3 C3 C5 H50 CONECT C5 3 C4 C6 H51 CONECT C6 3 C1 C5 H52 CONECT C25 3 O26 C15 N27 CONECT O26 1 C25 CONECT C15 4 C25 C16 N14 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H35 CONECT C21 3 C22 C20 H36 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 N24 H37 H38 CONECT N24 3 C23 H39 H40 CONECT C19 3 C20 C18 H42 CONECT C18 3 C17 C19 H43 CONECT N14 3 C12 C15 H44 CONECT N27 3 C25 C28 H31 CONECT C28 4 N27 C33 C29 H21 CONECT C33 3 C28 O34 N35 CONECT O34 1 C33 CONECT C29 4 C28 C30 H22 H23 CONECT C30 4 C29 C31 C32 H24 CONECT C31 4 C30 H28 H29 H30 CONECT C32 4 C30 H25 H26 H27 CONECT O50 1 S48 CONECT S48 4 O50 O49 C51 C47 CONECT O49 1 S48 CONECT C51 4 S48 H1 H2 H3 CONECT C47 4 S48 C46 H4 H5 CONECT C46 4 C47 C36 H6 H7 CONECT C36 4 C46 C37 N35 H8 CONECT C37 4 C36 C38 H9 H10 CONECT C38 3 C37 C43 C39 CONECT C43 3 C38 C42 H11 CONECT C42 3 C43 C41 H12 CONECT C41 3 C42 C44 C40 CONECT C44 4 C41 N45 H13 H14 CONECT N45 3 C44 H15 H16 CONECT C40 3 C41 C39 H18 CONECT C39 3 C38 C40 H19 CONECT N35 3 C33 C36 H20 CONECT H45 1 C8 CONECT H47 1 C7 CONECT H48 1 C7 CONECT H49 1 C2 CONECT H53 1 C1 CONECT H50 1 C4 CONECT H51 1 C5 CONECT H52 1 C6 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C21 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 N24 CONECT H40 1 N24 CONECT H42 1 C19 CONECT H43 1 C18 CONECT H44 1 N14 CONECT H31 1 N27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H1 1 C51 CONECT H2 1 C51 CONECT H3 1 C51 CONECT H4 1 C47 CONECT H5 1 C47 CONECT H6 1 C46 CONECT H7 1 C46 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C43 CONECT H12 1 C42 CONECT H13 1 C44 CONECT H14 1 C44 CONECT H15 1 N45 CONECT H16 1 N45 CONECT H18 1 C40 CONECT H19 1 C39 CONECT H20 1 N35 END HET 1G6 101 HETNAM 1G6 N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulf HETNAM 2 1G6 one, bound form FORMUL 1G6 C37 H50 N8 O5 S RESIDUE 1G7 43 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 OH4 CZB CONECT OH4 2 CE4 H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD1 CD2 CONECT CD1 3 CGA CE1 H14 CONECT CE1 3 CD1 CZA H15 CONECT CZA 3 CE1 OHA CE2 CONECT OHA 2 CZA H16 CONECT CE2 3 CZA CD2 H17 CONECT CD2 3 CGA CE2 H18 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 OH4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CD1 CONECT H15 1 CE1 CONECT H16 1 OHA CONECT H17 1 CE2 CONECT H18 1 CD2 END HET 1G7 43 HETNAM 1G7 (3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)pipe HETNAM 2 1G7 razine-2,5-dione FORMUL 1G7 C18 H18 N2 O5 RESIDUE 1G8 28 CONECT C25 3 O26 C15 OXT CONECT O26 1 C25 CONECT C15 4 C25 C16 N14 H32 CONECT C16 4 C15 C17 H33 H34 CONECT C17 3 C16 C22 C18 CONECT C22 3 C17 C21 H35 CONECT C21 3 C22 C20 H36 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 N24 H37 H38 CONECT N24 3 C23 H39 H40 CONECT C19 3 C20 C18 H42 CONECT C18 3 C17 C19 H43 CONECT N14 3 C15 H44 H2 CONECT H32 1 C15 CONECT H33 1 C16 CONECT H34 1 C16 CONECT H35 1 C22 CONECT H36 1 C21 CONECT H37 1 C23 CONECT H38 1 C23 CONECT H39 1 N24 CONECT H40 1 N24 CONECT H42 1 C19 CONECT H43 1 C18 CONECT H44 1 N14 CONECT OXT 2 C25 HXT CONECT HXT 1 OXT CONECT H2 1 N14 END HET 1G8 28 HETNAM 1G8 4-(aminomethyl)-D-phenylalanine FORMUL 1G8 C10 H14 N2 O2 RESIDUE 1G9 31 CONECT OB 1 CB CONECT CB 3 OB NA CAB CONECT NA 3 CB CAA H1 CONECT CAA 4 NA CBA CA H2 CONECT CBA 4 CAA H3 H4 H5 CONECT CAB 4 CB NB CBB H6 CONECT NB 3 CAB CA H7 CONECT CA 3 CAA NB OA CONECT OA 1 CA CONECT CBB 4 CAB CGB H8 H9 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H10 CONECT CE4 3 CD4 CZB H11 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H12 CONECT CE3 3 CZB CD3 H13 CONECT CD3 3 CGB CE3 H14 CONECT H1 1 NA CONECT H2 1 CAA CONECT H3 1 CBA CONECT H4 1 CBA CONECT H5 1 CBA CONECT H6 1 CAB CONECT H7 1 NB CONECT H8 1 CBB CONECT H9 1 CBB CONECT H10 1 CD4 CONECT H11 1 CE4 CONECT H12 1 OHB CONECT H13 1 CE3 CONECT H14 1 CD3 END HET 1G9 31 HETNAM 1G9 (3S,6S)-3-(4-hydroxybenzyl)-6-methylpiperazine-2,5-dion HETNAM 2 1G9 e FORMUL 1G9 C12 H14 N2 O3 RESIDUE 1GA 38 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 C04 H5 CONECT C04 4 C03 C05 H7 H8 CONECT C05 3 C04 C06 C17 CONECT C06 3 C05 C07 H9 CONECT C07 3 C06 C08 H10 CONECT C08 3 C07 N09 C16 CONECT N09 3 C08 C10 H11 CONECT C10 4 N09 C11 H12 H13 CONECT C11 3 C10 C12 C15 CONECT C12 3 C11 C13 H15 CONECT C13 4 C12 C14 H17 H18 CONECT C14 4 C02 C13 H19 H20 CONECT C15 4 C11 H21 H22 H23 CONECT C16 3 C08 C17 H24 CONECT C17 3 C05 C16 H25 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H5 1 C03 CONECT H7 1 C04 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 N09 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H15 1 C12 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 END HET 1GA 38 HETSYN 1GA (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13) HETSYN 2 1GA ,4,8,11,14-pentaene HETNAM 1GA Geraniline FORMUL 1GA C16 H21 N1 RESIDUE 1GB 45 CONECT OB 1 CB CONECT CB 3 OB CAB NA CONECT CAB 4 CB CBB NB H1 CONECT CBB 4 CAB CGB H2 H3 CONECT CGB 3 CBB CD4 CD3 CONECT CD4 3 CGB CE4 H4 CONECT CE4 3 CD4 CZB H5 CONECT CZB 3 CE4 OHB CE3 CONECT OHB 2 CZB H6 CONECT CE3 3 CZB CD3 H7 CONECT CD3 3 CGB CE3 H8 CONECT NB 3 CAB CA H9 CONECT CA 3 NB OA CAA CONECT OA 1 CA CONECT NA 3 CB CAA H10 CONECT CAA 4 CA NA CBA H11 CONECT CBA 4 CAA CGA H12 H13 CONECT CGA 3 CBA CD2 CD1 CONECT CD2 3 CGA CE2 CE1 CONECT CE2 3 CD2 CZ3 H14 CONECT CZ3 3 CE2 CH2 H15 CONECT CH2 3 CZ3 CZ2 H16 CONECT CZ2 3 CH2 CE1 H17 CONECT CE1 3 CD2 CZ2 NE1 CONECT NE1 3 CE1 CD1 H18 CONECT CD1 3 CGA NE1 H19 CONECT H1 1 CAB CONECT H2 1 CBB CONECT H3 1 CBB CONECT H4 1 CD4 CONECT H5 1 CE4 CONECT H6 1 OHB CONECT H7 1 CE3 CONECT H8 1 CD3 CONECT H9 1 NB CONECT H10 1 NA CONECT H11 1 CAA CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CE2 CONECT H15 1 CZ3 CONECT H16 1 CH2 CONECT H17 1 CZ2 CONECT H18 1 NE1 CONECT H19 1 CD1 END HET 1GB 45 HETNAM 1GB (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)pipe HETNAM 2 1GB razine-2,5-dione FORMUL 1GB C20 H19 N3 O3 RESIDUE 1GC 49 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PA 4 O1A O2A C3A O5' CONECT PB 4 O1B O2B C3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT C1' 4 N9 C2' O4' H1' CONECT O1A 2 PA HO1A CONECT O1B 1 PB CONECT O1G 2 PG HO1G CONECT C2' 4 C1' C3' H2' H2'A CONECT O2A 1 PA CONECT O2B 2 PB HO2B CONECT O2G 2 PG HO2G CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C3A 4 PA PB H3A H3AA CONECT O3B 2 PB PG CONECT O3G 1 PG CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 PA C5' CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO1A 1 O1A CONECT HO1G 1 O1G CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT HO2B 1 O2B CONECT HO2G 1 O2G CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3A 1 C3A CONECT H3AA 1 C3A CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' END HET 1GC 49 HETNAM 1GC 2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)ph HETNAM 2 1GC osphoryl]methyl}phosphoryl]guanosine FORMUL 1GC C11 H18 N5 O12 P3 RESIDUE 1GD 37 CONECT C13 4 C11 C14 H1 H2 CONECT C15 3 C14 C16 H3 CONECT C17 3 C16 C18 H4 CONECT C20 3 C21 C8 H5 CONECT C21 3 C20 C5 H6 CONECT N1 3 S02 H7 H8 CONECT S02 4 N1 O3 O4 C5 CONECT O3 1 S02 CONECT O4 1 S02 CONECT C5 3 C21 S02 C6 CONECT C6 3 C5 C7 H9 CONECT C7 3 C6 C8 H10 CONECT C8 3 C20 C7 C9 CONECT C9 4 C8 N10 H11 H12 CONECT N10 3 C9 C11 H13 CONECT C11 3 C13 N10 O12 CONECT O12 1 C11 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 C17 H14 CONECT C18 3 C17 C19 H15 CONECT C19 3 C14 C18 H16 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 N1 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 N10 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C19 END HET 1GD 37 HETNAM 1GD 2-phenyl-N-(4-sulfamoylbenzyl)acetamide FORMUL 1GD C15 H16 N2 O3 S1 RESIDUE 1GE 65 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 C16 CONECT C6 3 C1 C5 H3 CONECT C10 3 C1 N11 N12 CONECT N11 2 C10 H4 CONECT N12 3 C10 H5 H6 CONECT N13 3 C4 C14 H7 CONECT C14 4 N13 C15 C32 H8 CONECT C15 4 C14 C16 C17 H9 CONECT C16 4 C5 C15 C19 H10 CONECT C17 4 C15 C18 H11 H12 CONECT C18 3 C17 C19 C24 CONECT C19 3 C16 C18 C27 CONECT C24 3 C18 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 H15 CONECT C27 3 C19 C26 H16 CONECT C32 3 C14 C34 C38 CONECT C34 3 C32 C35 C41 CONECT C35 3 C34 C36 H17 CONECT C36 3 C35 C37 O59 CONECT C37 3 C36 C38 O54 CONECT C38 3 C32 C37 H18 CONECT C41 3 C34 C42 C46 CONECT C42 3 C41 C43 H19 CONECT C43 3 C42 C44 H20 CONECT C44 3 C43 C45 C51 CONECT C45 3 C44 C46 H21 CONECT C46 3 C41 C45 H22 CONECT C51 3 C44 O52 O53 CONECT O52 2 C51 H23 CONECT O53 1 C51 CONECT O54 2 C37 C55 CONECT C55 4 O54 H24 H25 H26 CONECT O59 2 C36 H27 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N11 CONECT H5 1 N12 CONECT H6 1 N12 CONECT H7 1 N13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C35 CONECT H18 1 C38 CONECT H19 1 C42 CONECT H20 1 C43 CONECT H21 1 C45 CONECT H22 1 C46 CONECT H23 1 O52 CONECT H24 1 C55 CONECT H25 1 C55 CONECT H26 1 C55 CONECT H27 1 O59 END HET 1GE 65 HETNAM 1GE 2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro HETNAM 2 1GE -5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybi HETNAM 3 1GE phenyl-4-carboxylic acid FORMUL 1GE C31 H27 N3 O4 RESIDUE 1GF 77 CONECT C1 3 C2 C6 O19 CONECT C2 3 C1 C3 O21 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 O18 CONECT C11 3 C12 C8 H2 CONECT C12 3 C11 C13 O15 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C9 O27 CONECT C36 3 C37 C35 H3 CONECT C37 3 C36 C32 H4 CONECT C39 4 O27 C40 H5 H6 CONECT C43 3 C44 O41 O42 CONECT C44 3 C43 C40 H7 CONECT C24 3 C25 C23 C26 CONECT C25 4 C24 H8 H9 H10 CONECT C6 3 C1 C5 C22 CONECT C16 3 C17 C28 H11 CONECT O7 2 C4 C8 CONECT C8 3 C11 O7 C9 CONECT C9 3 C10 C14 C8 CONECT O15 2 C12 C28 CONECT C17 3 C13 C16 H12 CONECT O18 1 C10 CONECT O19 2 C1 C20 CONECT C20 4 O19 H13 H14 H15 CONECT O21 2 C2 C31 CONECT C22 4 C6 C23 H16 H17 CONECT C23 3 C24 C22 H18 CONECT C26 4 C24 H19 H20 H21 CONECT O27 2 C14 C39 CONECT C28 4 C16 O15 C29 C30 CONECT C29 4 C28 H22 H23 H24 CONECT C30 4 C28 H25 H26 H27 CONECT C31 4 O21 C32 H28 H29 CONECT C32 3 C37 C31 C33 CONECT C33 3 C32 C34 H30 CONECT C34 3 C33 C35 H31 CONECT C35 3 C36 C34 F38 CONECT F38 1 C35 CONECT C40 3 C39 C44 H32 CONECT O41 1 C43 CONECT O42 2 C43 H33 CONECT H1 1 C3 CONECT H2 1 C11 CONECT H3 1 C36 CONECT H4 1 C37 CONECT H5 1 C39 CONECT H6 1 C39 CONECT H7 1 C44 CONECT H8 1 C25 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C31 CONECT H29 1 C31 CONECT H30 1 C33 CONECT H31 1 C34 CONECT H32 1 C40 CONECT H33 1 O42 END HET 1GF 77 HETNAM 1GF (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dim HETNAM 2 1GF ethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2 HETNAM 3 1GF -b]xanthen-5-yl]oxybut-2-enoic acid FORMUL 1GF C35 H33 F1 O8 RESIDUE 1GG 64 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT CL4 1 C42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C11 3 C1 N12 N13 CONECT N12 2 C11 HN12 CONECT N13 3 C11 HN13 HN1A CONECT C14 4 C4 N15 H14 H14A CONECT N15 3 C14 C18 HN15 CONECT C18 3 N15 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 C21 N24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 C28 C29 CONECT C23 3 C22 N24 C42 CONECT N24 3 C20 C23 C45 CONECT C28 4 C22 C30 H28 H27 CONECT C29 4 C22 C36 H29 H281 CONECT C30 4 C28 H30 H30A H291 CONECT C36 4 C29 H36 H36A H301 CONECT C42 3 CL4 C23 N43 CONECT N43 2 C42 C44 CONECT C44 3 N43 C45 N48 CONECT C45 3 N24 C44 O46 CONECT O46 1 C45 CONECT N48 3 C44 C49 H31 CONECT C49 4 N48 C50 C52 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 C50 C52 H51 H51A CONECT C52 4 C49 C51 H52 H52A CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN12 1 N12 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN15 1 N15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H52 1 C52 CONECT H52A 1 C52 CONECT H27 1 C28 CONECT H281 1 C29 CONECT H291 1 C30 CONECT H301 1 C36 CONECT H31 1 N48 END HET 1GG 64 HETNAM 1GG (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylam HETNAM 2 1GG ino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a] HETNAM 3 1GG pyrazine-6-carboxamide FORMUL 1GG C24 H31 Cl1 N6 O2 RESIDUE 1GH 52 CONECT O2 1 C13 CONECT C13 3 O2 N1 N3 CONECT N1 3 C13 C6 C5 CONECT C6 4 N1 C8 C7 H6 CONECT C8 3 C6 N2 C9 CONECT N2 2 C8 C12 CONECT C12 3 N2 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT C7 4 C6 H71C H72C H73C CONECT N3 3 C13 C14 H3 CONECT C14 3 N3 C5 C15 CONECT C5 3 N1 C14 C4 CONECT C15 3 C14 N4 H15 CONECT N4 2 C15 C16 CONECT C16 3 N4 C4 C17 CONECT C4 3 C5 C16 C3 CONECT C3 3 C4 C2 HA CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C2 C19 CONECT C2 3 C3 C18 O1 CONECT O1 2 C2 C1 CONECT C1 4 O1 H11C H12C H13C CONECT C19 3 C18 C22 C20 CONECT C22 3 C19 C23 O3 CONECT C23 4 C22 H231 H232 H233 CONECT O3 2 C22 N5 CONECT N5 2 O3 C20 CONECT C20 3 C19 N5 C21 CONECT C21 4 C20 H211 H212 H213 CONECT H3 1 N3 CONECT H6 1 C6 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT HA 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 END HET 1GH 52 HETNAM 1GH 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(P HETNAM 2 1GH YRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ON HETNAM 3 1GH E FORMUL 1GH C23 H21 N5 O3 RESIDUE 1GI 57 CONECT C17 3 C18 C16 H1 CONECT C12 3 C11 C14 C18 CONECT C11 4 C12 N10 H2 H3 CONECT C1 3 C6 N2 N28 CONECT C6 3 C1 C5 N10 CONECT C5 3 C6 N8 N4 CONECT C3 3 C7 N4 N2 CONECT C13 3 C23 C19 C9 CONECT C23 3 C13 C22 H4 CONECT C25 3 C26 C20 H5 CONECT C30 4 C29 C31 C32 H6 CONECT C29 4 C30 C33 N28 H7 CONECT C26 3 C25 S27 H8 CONECT C14 3 C12 C15 H9 CONECT C18 3 C17 C12 H10 CONECT C22 3 C23 C21 H11 CONECT C15 3 C14 C16 H12 CONECT C19 3 C13 C20 H13 CONECT C20 3 C25 C19 C21 CONECT C21 3 C22 C20 S27 CONECT C16 3 C17 C15 CL24 CONECT C9 3 C13 N8 N10 CONECT C7 3 C3 O35 O34 CONECT C31 4 C30 C32 H14 H15 CONECT C32 4 C30 C31 H16 H17 CONECT C33 4 C29 H18 H19 H20 CONECT N8 2 C5 C9 CONECT N4 2 C5 C3 CONECT N2 2 C1 C3 CONECT N10 3 C11 C6 C9 CONECT N28 3 C1 C29 H21 CONECT O35 1 C7 CONECT O34 2 C7 H22 CONECT S27 2 C26 C21 CONECT CL24 1 C16 CONECT H1 1 C17 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C23 CONECT H5 1 C25 CONECT H6 1 C30 CONECT H7 1 C29 CONECT H8 1 C26 CONECT H9 1 C14 CONECT H10 1 C18 CONECT H11 1 C22 CONECT H12 1 C15 CONECT H13 1 C19 CONECT H14 1 C31 CONECT H15 1 C31 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 N28 CONECT H22 1 O34 END HET 1GI 57 HETNAM 1GI 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{ HETNAM 2 1GI [(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic HETNAM 3 1GI acid FORMUL 1GI C26 H22 Cl1 N5 O2 S1 RESIDUE 1GJ 43 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C28 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 C26 CONECT C06 3 C05 C07 N18 CONECT C07 3 C06 C08 C16 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 C16 CONECT C12 4 C11 F13 F14 F15 CONECT F13 1 C12 CONECT F14 1 C12 CONECT F15 1 C12 CONECT C16 3 C07 C11 N17 CONECT N17 2 C16 N18 CONECT N18 3 C06 N17 C19 CONECT C19 4 N18 C20 H7 H8 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C20 C24 H13 CONECT C26 3 C05 O27 C28 CONECT O27 2 C26 H14 CONECT C28 3 C02 C26 H15 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 O27 CONECT H15 1 C28 END HET 1GJ 43 HETNAM 1GJ 4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene HETNAM 2 1GJ -1,3-diol FORMUL 1GJ C21 H15 F3 N2 O2 RESIDUE 1GK 39 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 N12 H11 CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 C14 C15 CONECT C14 3 C10 C13 H14 CONECT C15 3 C13 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 C18 HN17 CONECT C18 4 N17 C19 H18 H18A CONECT C19 3 C18 C20 O23 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 O23 H22 CONECT O23 2 C19 C22 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HN12 1 N12 END HET 1GK 39 HETNAM 1GK N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-py HETNAM 2 1GK rrole-2-carboxamide FORMUL 1GK C18 H16 N2 O3 RESIDUE 1GL 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 H2 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CME CONECT CME 4 O4 HM41 HM42 HM43 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 1GL 25 HETSYN 1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE; 2- HETSYN 2 1GL deoxy-4-O-methyl-alpha-D-fucopyranose; 2,6-dideoxy-4-O- HETSYN 3 1GL methyl-alpha-D-galactose; 2,6-dideoxy-4-O-methyl-D-gala HETSYN 4 1GL ctose; 2,6-dideoxy-4-O-methyl-galactose HETNAM 1GL 2,6-dideoxy-4-O-methyl-alpha-D-galactopyranose FORMUL 1GL C7 H14 O4 RESIDUE 1GM 36 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 N01 H4 H5 CONECT N01 3 C02 N02 C10 CONECT N02 2 N01 C03 CONECT C03 3 N02 C04 C09 CONECT C04 3 C03 C05 C06 CONECT C05 4 C04 F01 F02 F03 CONECT F01 1 C05 CONECT F02 1 C05 CONECT F03 1 C05 CONECT C06 3 C04 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C03 C08 C10 CONECT C10 3 N01 C09 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 O01 C15 CONECT O01 2 C14 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C11 C15 O02 CONECT O02 2 C16 H13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 O01 CONECT H12 1 C15 CONECT H13 1 O02 END HET 1GM 36 HETNAM 1GM 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene- HETNAM 2 1GM 1,3-diol FORMUL 1GM C16 H13 F3 N2 O2 RESIDUE 1GN 25 CONECT C2 4 C3 C1 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT O5 2 C1 C5 CONECT C1 4 C2 O5 O1 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C2 HN21 HN22 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 1GN 25 HETSYN 1GN beta-D-galactosamine; 2-amino-2-deoxy-beta-D-galactose; HETSYN 2 1GN 2-amino-2-deoxy-D-galactose; 2-amino-2-deoxy-galactose HETSYN 3 1GN ; 2-DEOXY-2-AMINOGALACTOSE HETNAM 1GN 2-amino-2-deoxy-beta-D-galactopyranose FORMUL 1GN C6 H13 N1 O5 RESIDUE 1GO 26 CONECT C10 3 N09 O11 C12 CONECT C13 3 C12 C14 S17 CONECT C15 3 C14 C16 H1 CONECT N01 3 S02 H2 H3 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 N06 S18 CONECT N06 2 C05 N07 CONECT N07 2 N06 C08 CONECT C08 3 N07 N09 S18 CONECT N09 3 C10 C08 H4 CONECT O11 1 C10 CONECT C12 4 C10 C13 H5 H6 CONECT C14 3 C13 C15 H7 CONECT C16 3 C15 S17 H8 CONECT S17 2 C13 C16 CONECT S18 2 C05 C08 CONECT H1 1 C15 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 N09 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C16 END HET 1GO 26 HETNAM 1GO N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl) HETNAM 2 1GO acetamide FORMUL 1GO C8 H8 N4 O3 S3 RESIDUE 1GP 19 CONECT C3 4 C2 O2 H31 H32 CONECT O3 2 C2 HO3 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C1 4 C2 O1P H11 H12 CONECT O1P 2 C1 P CONECT O2P 1 P CONECT O3P 2 P HO3P CONECT O4P 2 P HO4P CONECT P 4 O1P O2P O3P O4P CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HO3P 1 O3P CONECT HO4P 1 O4P END HET 1GP 19 HETNAM 1GP SN-GLYCEROL-1-PHOSPHATE FORMUL 1GP C3 H9 O6 P RESIDUE 1GQ 42 CONECT C10 3 C09 C11 H1 CONECT C13 3 C11 C14 H2 CONECT C17 3 C16 C18 H3 CONECT C20 3 C21 C19 C25 CONECT C21 4 C20 F22 F23 F24 CONECT C01 4 C02 H4 H5 H6 CONECT C02 4 C01 C03 H7 H8 CONECT C03 4 C02 C04 H9 H10 CONECT C04 4 C03 N05 H11 H12 CONECT N05 3 C04 N06 C25 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C14 CONECT C09 3 C10 C08 H13 CONECT C11 3 C10 C13 O12 CONECT O12 2 C11 H14 CONECT C14 3 C13 C08 O15 CONECT O15 2 C14 H15 CONECT C16 3 C17 C07 C25 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C25 3 C20 N05 C16 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C04 CONECT H12 1 C04 CONECT H13 1 C09 CONECT H14 1 O12 CONECT H15 1 O15 CONECT H16 1 C18 CONECT H17 1 C19 END HET 1GQ 42 HETNAM 1GQ 4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene- HETNAM 2 1GQ 1,3-diol FORMUL 1GQ C18 H17 F3 N2 O2 RESIDUE 1GR 42 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 H4 CONECT C03 4 C02 H5 H6 H7 CONECT C04 4 C02 N01 H8 H9 CONECT N01 3 C04 N02 C05 CONECT N02 2 N01 C12 CONECT C05 3 N01 C06 C11 CONECT C06 3 C05 C07 C08 CONECT C07 4 C06 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT C08 3 C06 C09 H10 CONECT C09 3 C08 C10 H11 CONECT C10 3 C09 C11 H12 CONECT C11 3 C05 C10 C12 CONECT C12 3 N02 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 O01 C17 CONECT O01 2 C16 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 O02 CONECT O02 2 C18 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 O01 CONECT H16 1 C17 CONECT H17 1 O02 END HET 1GR 42 HETNAM 1GR 4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3- HETNAM 2 1GR yl]benzene-1,3-diol FORMUL 1GR C18 H17 F3 N2 O2 RESIDUE 1GS 42 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 H4 CONECT C03 4 C02 H5 H6 H7 CONECT C04 4 C02 N01 H8 H9 CONECT N01 3 C04 N02 C12 CONECT N02 2 N01 C05 CONECT C05 3 N02 C06 C11 CONECT C06 3 C05 C07 C08 CONECT C07 4 C06 F01 F02 F03 CONECT F01 1 C07 CONECT F02 1 C07 CONECT F03 1 C07 CONECT C08 3 C06 C09 H10 CONECT C09 3 C08 C10 H11 CONECT C10 3 C09 C11 H12 CONECT C11 3 C05 C10 C12 CONECT C12 3 N01 C11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 O01 C17 CONECT O01 2 C16 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C13 C17 O02 CONECT O02 2 C18 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C10 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 O01 CONECT H16 1 C17 CONECT H17 1 O02 END HET 1GS 42 HETNAM 1GS 4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3- HETNAM 2 1GS yl]benzene-1,3-diol FORMUL 1GS C18 H17 F3 N2 O2 RESIDUE 1GT 40 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H4 CONECT C03 4 C02 C04 H5 H3 CONECT C04 4 C03 N05 H6 H7 CONECT N05 3 C04 N06 C25 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C14 CONECT C09 3 C08 C10 H8 CONECT C10 3 C09 C11 H9 CONECT C11 3 C10 O12 C13 CONECT O12 2 C11 H10 CONECT C13 3 C11 C14 H11 CONECT C14 3 C08 C13 O15 CONECT O15 2 C14 H12 CONECT C16 3 C07 C17 C25 CONECT C17 3 C16 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 H15 CONECT C20 3 C19 C21 C25 CONECT C21 4 C20 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C25 3 N05 C16 C20 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C09 CONECT H9 1 C10 CONECT H10 1 O12 CONECT H11 1 C13 CONECT H12 1 O15 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H3 1 C03 END HET 1GT 40 HETNAM 1GT 4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-y HETNAM 2 1GT l]benzene-1,3-diol FORMUL 1GT C18 H15 F3 N2 O2 RESIDUE 1GU 40 CONECT C01 3 C02 H1 H2 CONECT C02 3 C01 C03 H4 CONECT C03 4 C02 C04 H6 H7 CONECT C04 4 C03 N05 H8 H9 CONECT N05 3 C04 N06 C17 CONECT N06 2 N05 C07 CONECT C07 3 N06 C08 C16 CONECT C08 3 C07 C09 C13 CONECT C09 4 C08 F10 F11 F12 CONECT F10 1 C09 CONECT F11 1 C09 CONECT F12 1 C09 CONECT C13 3 C08 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 H12 CONECT C16 3 C07 C15 C17 CONECT C17 3 N05 C16 C18 CONECT C18 3 C17 C19 C24 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 O22 C23 CONECT O22 2 C21 H15 CONECT C23 3 C21 C24 H16 CONECT C24 3 C18 C23 O25 CONECT O25 2 C24 H17 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H4 1 C02 CONECT H6 1 C03 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 O22 CONECT H16 1 C23 CONECT H17 1 O25 END HET 1GU 40 HETNAM 1GU 4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-y HETNAM 2 1GU l]benzene-1,3-diol FORMUL 1GU C18 H15 F3 N2 O2 RESIDUE 1GV 37 CONECT C01 3 C02 C06 O02 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 C18 CONECT C06 3 C01 C05 H3 CONECT C07 3 C04 S01 C10 CONECT S01 2 C07 C08 CONECT C08 3 S01 C09 C11 CONECT C09 3 C08 C10 H4 CONECT C10 3 C07 C09 H5 CONECT C11 3 C08 C12 C16 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 O01 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 C17 CONECT O01 2 C14 H9 CONECT O02 2 C01 H10 CONECT C17 4 C16 H11 H12 H13 CONECT C18 4 C05 H14 H15 H16 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C06 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 O01 CONECT H10 1 O02 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 END HET 1GV 37 HETNAM 1GV 4,4'-thiene-2,5-diylbis(3-methylphenol) FORMUL 1GV C18 H16 O2 S1 RESIDUE 1GW 69 CONECT N1 3 C2 C6 C1D CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 CBF CONECT C6 3 N1 C5 H6 CONECT PA 4 O1A O2A O3A O5D CONECT PB 4 O1B O2B O3A O3B CONECT C1' 4 C2' O3B O5' H1' CONECT O1A 1 PA CONECT O1B 2 PB HO1B CONECT C1D 4 N1 C2D O4D H1D CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2A 2 PA HO2A CONECT O2B 1 PB CONECT C2D 4 C1D O2D C3D H2D CONECT O2D 2 C2D HO2D CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3A 2 PA PB CONECT O3B 2 PB C1' CONECT C3D 4 C2D O3D C4D H3D CONECT O3D 2 C3D HO3D CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C4' HO4' CONECT C4D 4 C3D O4D C5D H4D CONECT O4D 2 C1D C4D CONECT C5' 4 C4' O5' C6' H5' CONECT O5' 2 C1' C5' CONECT C5D 4 C4D O5D H5D H5DA CONECT O5D 2 PA C5D CONECT C6' 4 C5' O6' H6' H22 CONECT O6' 2 C6' H23 CONECT OAB 1 CBA CONECT CAP 3 CAQ CBE HAP CONECT CAQ 3 CAP CBF HAQ CONECT SAZ 2 CBE CBF CONECT CBA 3 OAB CBE HBA CONECT CBE 3 CAP SAZ CBA CONECT CBF 3 C5 CAQ SAZ CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT HO1B 1 O1B CONECT H1D 1 C1D CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT HO2A 1 O2A CONECT H2D 1 C2D CONECT HO2D 1 O2D CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H3D 1 C3D CONECT HO3D 1 O3D CONECT H4' 1 C4' CONECT HO4' 1 O4' CONECT H4D 1 C4D CONECT H5' 1 C5' CONECT H5D 1 C5D CONECT H5DA 1 C5D CONECT H6' 1 C6' CONECT H22 1 C6' CONECT H23 1 O6' CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HBA 1 CBA END HET 1GW 69 HETNAM 1GW 5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-G HETNAM 2 1GW ALACTOSE FORMUL 1GW C20 H26 N2 O18 P2 S1 RESIDUE 1GZ 94 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAA 4 SBK H2 H3 H4 CONECT SBK 2 CAA CAQ CONECT CAQ 3 SBK CAR H5 CONECT CAR 3 CAQ CBM H7 CONECT CBM 3 CAR OAE SBL CONECT OAE 1 CBM CONECT SBL 2 CBM CAV CONECT CAV 4 SBL CAT H9 H10 CONECT CAT 4 CAV NBC H11 H12 CONECT NBC 3 CAT CBN H13 CONECT CBN 3 NBC OAF CAW CONECT OAF 1 CBN CONECT CAW 4 CBN CAU H14 H15 CONECT CAU 4 CAW NBD H16 H17 CONECT NBD 3 CAU CBO H18 CONECT CBO 3 NBD OAG CBT CONECT OAG 1 CBO CONECT CBT 4 CBO OAL CBY H19 CONECT OAL 2 CBT H20 CONECT CBY 4 CBT CAB CAC CAZ CONECT CAB 4 CBY H21 H22 H23 CONECT CAC 4 CBY H24 H25 H26 CONECT CAZ 4 CBY OBG H27 H28 CONECT OBG 2 CAZ PCB CONECT PCB 4 OBG OAP OAJ OBJ CONECT OAP 1 PCB CONECT OAJ 2 PCB H29 CONECT OBJ 2 PCB PCA CONECT PCA 4 OBJ OAO OAI O5' CONECT OAO 1 PCA CONECT OAI 2 PCA H30 CONECT O5' 2 PCA C5' CONECT C5' 4 O5' C4' H31 H32 CONECT C4' 4 C5' O4' C3' H33 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H34 CONECT O3' 2 C3' PBZ CONECT PBZ 4 O3' OAM OAN OAH CONECT OAM 1 PBZ CONECT OAN 2 PBZ H35 CONECT OAH 2 PBZ H36 CONECT C2' 4 C3' O2' C1' H37 CONECT O2' 2 C2' H38 CONECT C1' 4 O4' C2' N9 H39 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H40 CONECT N6 3 C6 H41 H42 CONECT H1 1 C8 CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAQ CONECT H7 1 CAR CONECT H9 1 CAV CONECT H10 1 CAV CONECT H11 1 CAT CONECT H12 1 CAT CONECT H13 1 NBC CONECT H14 1 CAW CONECT H15 1 CAW CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 NBD CONECT H19 1 CBT CONECT H20 1 OAL CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAB CONECT H24 1 CAC CONECT H25 1 CAC CONECT H26 1 CAC CONECT H27 1 CAZ CONECT H28 1 CAZ CONECT H29 1 OAJ CONECT H30 1 OAI CONECT H31 1 C5' CONECT H32 1 C5' CONECT H33 1 C4' CONECT H34 1 C3' CONECT H35 1 OAN CONECT H36 1 OAH CONECT H37 1 C2' CONECT H38 1 O2' CONECT H39 1 C1' CONECT H40 1 C2 CONECT H41 1 N6 CONECT H42 1 N6 END HET 1GZ 94 HETNAM 1GZ methylthioacryloyl-CoA FORMUL 1GZ C25 H40 N7 O17 P3 S2 RESIDUE 1H1 22 CONECT O2 1 C3 CONECT C3 3 O2 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H1 H2 CONECT C1 4 C2 H3 H4 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 O3 C6 H8 CONECT O3 2 C5 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 2 C6 N CONECT N 1 C7 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 O3 CONECT H10 1 C6 CONECT H11 1 C6 END HET 1H1 22 HETNAM 1H1 ethyl (3R)-4-cyano-3-hydroxybutanoate FORMUL 1H1 C7 H11 N1 O3 RESIDUE 1H2 39 CONECT C4 3 C5 C3 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H3 CONECT C11 3 C10 C12 H4 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C3 H5 CONECT C9 4 C5 C10 O1 H6 CONECT C10 3 C11 C9 C15 CONECT C12 3 C11 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C3 3 C4 C8 C2 CONECT O1 2 C9 H9 CONECT C15 3 C14 C10 H10 CONECT O 2 C7 H11 CONECT C2 3 C3 C16 C1 CONECT C16 3 C2 C17 O2 CONECT C17 4 C16 H12 H13 H14 CONECT O2 2 C16 N CONECT N 2 O2 C1 CONECT C1 3 C2 N C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 O1 CONECT H10 1 C15 CONECT H11 1 O CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 1H2 39 HETNAM 1H2 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl) HETNAM 2 1H2 methyl]phenol FORMUL 1H2 C18 H17 N1 O3 RESIDUE 1H3 39 CONECT C4 3 C5 C3 H1 CONECT C14 3 C13 C15 H2 CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 C7 H3 CONECT C11 3 C10 C12 H4 CONECT C7 3 C6 C8 O CONECT C8 3 C7 C3 H5 CONECT C9 4 C5 C10 O1 H6 CONECT C10 3 C11 C9 C15 CONECT C12 3 C11 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C3 3 C4 C8 C2 CONECT O1 2 C9 H9 CONECT C15 3 C14 C10 H10 CONECT O 2 C7 H11 CONECT C2 3 C3 C16 C1 CONECT C16 3 C2 C17 O2 CONECT C17 4 C16 H12 H13 H14 CONECT O2 2 C16 N CONECT N 2 O2 C1 CONECT C1 3 C2 N C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C6 CONECT H4 1 C11 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 O1 CONECT H10 1 C15 CONECT H11 1 O CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C17 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 1H3 39 HETNAM 1H3 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl) HETNAM 2 1H3 methyl]phenol FORMUL 1H3 C18 H17 N1 O3 RESIDUE 1H4 65 CONECT C14 4 C13 C15 H1 H2 CONECT C11 3 C12 N04 H3 CONECT C10 3 N03 N04 N05 CONECT C12 3 C11 C13 C09 CONECT C13 4 C14 C12 C15 H4 CONECT C01 4 C02 C04 H5 H6 CONECT C02 4 C01 C03 H7 H8 CONECT C03 4 C02 C04 H9 H10 CONECT C04 4 C01 C03 C05 H11 CONECT C05 3 C04 O01 N01 CONECT O01 1 C05 CONECT N01 3 C05 C06 H12 CONECT C06 4 N01 C07 H13 H14 CONECT C07 4 C06 C08 H15 H16 CONECT C08 4 C07 N02 H17 H18 CONECT N02 3 C08 C09 H19 CONECT C09 3 C12 N02 N03 CONECT N03 2 C10 C09 CONECT N04 2 C11 C10 CONECT C15 4 C14 C13 H20 H21 CONECT N05 3 C10 C16 H22 CONECT C16 3 N05 C17 C21 CONECT C17 3 C16 C18 H23 CONECT C18 3 C17 C19 N CONECT C19 3 C18 C20 H24 CONECT C20 3 C19 C21 H25 CONECT C21 3 C16 C20 H26 CONECT N 3 C18 C22 C CONECT C22 4 N C23 H27 H31 CONECT C23 4 C22 C24 H28 H32 CONECT C24 4 C23 C H29 H30 CONECT C 3 N C24 O CONECT O 1 C CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C02 CONECT H9 1 C03 CONECT H10 1 C03 CONECT H11 1 C04 CONECT H12 1 N01 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C07 CONECT H17 1 C08 CONECT H18 1 C08 CONECT H19 1 N02 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 N05 CONECT H23 1 C17 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C24 CONECT H30 1 C24 CONECT H31 1 C22 CONECT H32 1 C23 END HET 1H4 65 HETNAM 1H4 N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl HETNAM 2 1H4 ]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxami HETNAM 3 1H4 de FORMUL 1H4 C25 H32 N6 O2 RESIDUE 1H5 42 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C1 H3 CONECT C8 4 C5 C9 C10 N14 CONECT C9 4 C8 F28 H4 H5 CONECT C10 4 C8 C11 F15 H6 CONECT C11 4 C10 O12 H7 H8 CONECT C13 3 N14 O12 N16 CONECT N14 2 C8 C13 CONECT C1 3 C2 C6 N17 CONECT F7 1 C4 CONECT O12 2 C11 C13 CONECT F15 1 C10 CONECT N16 3 C13 H9 H10 CONECT N17 3 C1 C18 H11 CONECT C18 3 N17 C19 O20 CONECT C19 3 C18 N21 C25 CONECT O20 1 C18 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 H12 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C19 C24 H14 CONECT C26 2 C23 N27 CONECT N27 1 C26 CONECT F28 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 N16 CONECT H10 1 N16 CONECT H11 1 N17 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 END HET 1H5 42 HETNAM 1H5 N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dih HETNAM 2 1H5 ydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridin HETNAM 3 1H5 e-2-carboxamide FORMUL 1H5 C18 H14 F3 N5 O2 RESIDUE 1H6 42 CONECT C13 3 O12 N14 N16 CONECT C3 3 C2 C4 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C6 N17 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H3 CONECT C10 4 C8 C11 F15 H4 CONECT C9 4 C8 H5 H6 H7 CONECT C8 4 C5 C10 C9 N14 CONECT C11 4 C10 O12 H8 H9 CONECT F7 1 C4 CONECT O12 2 C13 C11 CONECT N14 2 C13 C8 CONECT F15 1 C10 CONECT N16 3 C13 H10 H11 CONECT N17 3 C1 C18 H12 CONECT C18 3 N17 C19 O20 CONECT C19 3 C18 N21 C25 CONECT O20 1 C18 CONECT N21 2 C19 C22 CONECT C22 3 N21 C23 H13 CONECT C23 3 C22 C24 C26 CONECT C24 3 C23 C25 H14 CONECT C25 3 C19 C24 H15 CONECT C26 2 C23 N27 CONECT N27 1 C26 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 N16 CONECT H11 1 N16 CONECT H12 1 N17 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C25 END HET 1H6 42 HETNAM 1H6 N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H- HETNAM 2 1H6 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb HETNAM 3 1H6 oxamide FORMUL 1H6 C18 H15 F2 N5 O2 RESIDUE 1H7 42 CONECT C2 3 C1 C3 H1 CONECT C4 3 C7 C3 N5 CONECT C6 3 C1 N5 H2 CONECT C7 3 C4 N8 O9 CONECT C10 2 C1 N11 CONECT C1 3 C2 C6 C10 CONECT C3 3 C2 C4 H3 CONECT N5 2 C4 C6 CONECT N8 3 C7 C12 H4 CONECT O9 1 C7 CONECT N11 1 C10 CONECT C12 3 N8 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 H6 CONECT C15 3 C14 C16 F27 CONECT C16 3 C15 C17 C18 CONECT C17 3 C12 C16 H7 CONECT C18 4 C16 C19 N23 C25 CONECT C19 4 C18 H8 H9 H10 CONECT C20 4 O21 C25 H11 H12 CONECT O21 2 C20 C22 CONECT C22 3 O21 N23 N24 CONECT N23 2 C18 C22 CONECT N24 3 C22 H13 H14 CONECT C25 4 C18 C20 F26 H15 CONECT F26 1 C25 CONECT F27 1 C15 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 N8 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 N24 CONECT H14 1 N24 CONECT H15 1 C25 END HET 1H7 42 HETNAM 1H7 N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H- HETNAM 2 1H7 1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carb HETNAM 3 1H7 oxamide FORMUL 1H7 C18 H15 F2 N5 O2 RESIDUE 1H8 42 CONECT C1 3 C2 C6 C10 CONECT C2 3 C1 N3 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C10 2 C1 N11 CONECT C14 3 C16 C12 H4 CONECT C15 3 C17 C13 H5 CONECT C16 3 C14 C17 N9 CONECT C17 3 C15 C16 H6 CONECT C19 4 C12 C20 N21 C22 CONECT C23 4 C22 O24 H7 H8 CONECT C25 3 N21 O24 N26 CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C16 C7 H9 CONECT N11 1 C10 CONECT C12 3 C14 C19 C13 CONECT C13 3 C15 C12 F18 CONECT F18 1 C13 CONECT C20 4 C19 H10 H11 H12 CONECT N21 2 C19 C25 CONECT C22 4 C19 C23 H13 H14 CONECT O24 2 C23 C25 CONECT N26 3 C25 H15 H16 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 N9 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 N26 CONECT H16 1 N26 END HET 1H8 42 HETNAM 1H8 N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4 HETNAM 2 1H8 -yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide FORMUL 1H8 C18 H16 F1 N5 O2 RESIDUE 1H9 35 CONECT CAV 3 CAU CAI H1 CONECT CAU 3 CAV CAQ CAL CONECT CAQ 3 CAU CAR CAP CONECT CAR 3 CAQ CAS H2 CONECT CAS 3 CAR SAT H3 CONECT SAT 2 CAS CAP CONECT CAP 3 CAQ SAT NAO CONECT NAO 3 CAP CAM H4 CONECT CAM 3 NAO OAN CAL CONECT OAN 1 CAM CONECT CAL 3 CAU CAM CAK CONECT CAK 3 CAL CAJ H5 CONECT CAJ 3 CAK CAI H6 CONECT CAI 3 CAV CAJ OAH CONECT OAH 2 CAI CAG CONECT CAG 4 OAH CAF H7 H8 CONECT CAF 3 CAG CAW CAE CONECT CAW 3 CAF CAB H9 CONECT CAB 3 CAW BR1 CAC CONECT BR1 1 CAB CONECT CAC 3 CAB CAD H10 CONECT CAD 3 CAC CAE H11 CONECT CAE 3 CAF CAD H12 CONECT H1 1 CAV CONECT H2 1 CAR CONECT H3 1 CAS CONECT H4 1 NAO CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAW CONECT H10 1 CAC CONECT H11 1 CAD CONECT H12 1 CAE END HET 1H9 35 HETNAM 1H9 8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinol HETNAM 2 1H9 in-5-one FORMUL 1H9 C18 H12 Br1 N1 O2 S1 RESIDUE 1HA 103 CONECT OAJ 2 CBT H1 CONECT CBT 3 OAJ CBW CBU CONECT CBW 3 CBT CAV CBV CONECT CAV 3 CBW CAR H2 CONECT CAR 3 CAV CAQ H3 CONECT CAQ 3 CAR CAU H4 CONECT CAU 3 CAQ CBV H5 CONECT CBV 3 CBW CAU CAW CONECT CAW 3 CBV CAT H6 CONECT CAT 3 CAW CBU H7 CONECT CBU 3 CBT CAT CBR CONECT CBR 3 CBU OAF SBO CONECT OAF 1 CBR CONECT SBO 2 CBR CBA CONECT CBA 4 SBO CAY H8 H9 CONECT CAY 4 CBA NBH H10 H11 CONECT NBH 3 CAY CBP H12 CONECT CBP 3 NBH OAD CBB CONECT OAD 1 CBP CONECT CBB 4 CBP CAZ H13 H14 CONECT CAZ 4 CBB NBI H15 H16 CONECT NBI 3 CAZ CBQ H17 CONECT CBQ 3 NBI OAE CBZ CONECT OAE 1 CBQ CONECT CBZ 4 CBQ OAK CCF H18 CONECT OAK 2 CBZ H19 CONECT CCF 4 CBZ CAA CAB CBD CONECT CAA 4 CCF H20 H21 H22 CONECT CAB 4 CCF H23 H24 H25 CONECT CBD 4 CCF OBK H26 H27 CONECT OBK 2 CBD PCI CONECT PCI 4 OBK OAP OAI OBN CONECT OAP 2 PCI H28 CONECT OAI 1 PCI CONECT OBN 2 PCI PCH CONECT PCH 4 OBN OAO OAH O5' CONECT OAO 1 PCH CONECT OAH 2 PCH H29 CONECT O5' 2 PCH C5' CONECT C5' 4 O5' C4' H30 H31 CONECT C4' 4 C5' O4' C3' H32 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H33 CONECT O3' 2 C3' PCG CONECT PCG 4 O3' OAM OAN OAG CONECT OAM 1 PCG CONECT OAN 2 PCG H34 CONECT OAG 2 PCG H35 CONECT C2' 4 C3' O2' C1' H36 CONECT O2' 2 C2' H37 CONECT C1' 4 O4' C2' N9 H38 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H39 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H40 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H41 H42 CONECT H1 1 OAJ CONECT H2 1 CAV CONECT H3 1 CAR CONECT H4 1 CAQ CONECT H5 1 CAU CONECT H6 1 CAW CONECT H7 1 CAT CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 CAY CONECT H11 1 CAY CONECT H12 1 NBH CONECT H13 1 CBB CONECT H14 1 CBB CONECT H15 1 CAZ CONECT H16 1 CAZ CONECT H17 1 NBI CONECT H18 1 CBZ CONECT H19 1 OAK CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CBD CONECT H27 1 CBD CONECT H28 1 OAP CONECT H29 1 OAH CONECT H30 1 C5' CONECT H31 1 C5' CONECT H32 1 C4' CONECT H33 1 C3' CONECT H34 1 OAN CONECT H35 1 OAG CONECT H36 1 C2' CONECT H37 1 O2' CONECT H38 1 C1' CONECT H39 1 C8 CONECT H40 1 C2 CONECT H41 1 N6 CONECT H42 1 N6 END HET 1HA 103 HETNAM 1HA 1-hydroxy-2-naphthoyl-CoA FORMUL 1HA C32 H42 N7 O18 P3 S1 RESIDUE 1HB 27 CONECT C 4 CA O H16 H17 CONECT CD 3 CG OE1 NE2 CONECT CG 4 CD CB H1 H3 CONECT N 3 CA H H2 CONECT OE1 1 CD CONECT NE2 3 CD CH1 CH2 CONECT CH1 4 NE2 H6 H7 H8 CONECT CH2 4 NE2 H9 H10 H11 CONECT CA 4 C N CB HA CONECT CB 4 CG CA H13 H14 CONECT O 2 C H15 CONECT H1 1 CG CONECT H3 1 CG CONECT H 1 N CONECT H2 1 N CONECT H6 1 CH1 CONECT H7 1 CH1 CONECT H8 1 CH1 CONECT H9 1 CH2 CONECT H10 1 CH2 CONECT H11 1 CH2 CONECT HA 1 CA CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 O CONECT H16 1 C CONECT H17 1 C END HET 1HB 27 HETSYN 1HB N,N-dimethyl-L-glutamine aldehyde, bound form HETNAM 1HB (4S)-4-amino-5-hydroxy-N,N-dimethylpentanamide FORMUL 1HB C7 H16 N2 O2 RESIDUE 1HC 10 CONECT C3 3 C2 H1 H2 CONECT C2 3 C3 C1 H3 CONECT C1 3 C2 O N CONECT O 1 C1 CONECT N 3 C1 H4 H5 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 N CONECT H5 1 N END HET 1HC 10 HETNAM 1HC prop-2-enamide FORMUL 1HC C3 H5 N1 O1 RESIDUE 1HD 21 CONECT C 4 CA O H12 H13 CONECT CD 3 OE1 C1 N1 CONECT N 3 CA H H2 CONECT OE1 1 CD CONECT CA 4 C N CB HA CONECT CB 4 CA N1 H5 H6 CONECT C1 4 CD H7 H8 H9 CONECT N1 3 CD CB H10 CONECT O 2 C H11 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 N1 CONECT H11 1 O CONECT H12 1 C CONECT H13 1 C END HET 1HD 21 HETNAM 1HD N-[(2S)-2-amino-3-hydroxypropyl]acetamide FORMUL 1HD C5 H12 N2 O2 RESIDUE 1HE 96 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 N6 CONECT C8 3 N9 N7 H1 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT NBC 3 CBN CAT H2 CONECT CBN 3 NBC OAF CAW CONECT OAF 1 CBN CONECT CAW 4 CBN CAU H3 H4 CONECT CAU 4 CAW NBD H5 H6 CONECT NBD 3 CAU CBO H7 CONECT CBO 3 NBD OAG CBT CONECT OAG 1 CBO CONECT CBT 4 CBO OAL CBY H8 CONECT OAL 2 CBT H9 CONECT CBY 4 CBT CAB CAC CAZ CONECT CAB 4 CBY H10 H11 H12 CONECT CAC 4 CBY H13 H14 H15 CONECT CAZ 4 CBY OBG H16 H17 CONECT OBG 2 CAZ PCB CONECT PCB 4 OBG OAP OAJ OBJ CONECT OAP 2 PCB H18 CONECT OAJ 1 PCB CONECT OBJ 2 PCB PCA CONECT PCA 4 OBJ OAO OAI O5' CONECT OAO 2 PCA H19 CONECT OAI 1 PCA CONECT O5' 2 PCA C5' CONECT C5' 4 O5' C4' H20 H21 CONECT C4' 4 C5' O4' C3' H22 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H23 CONECT O3' 2 C3' PBZ CONECT PBZ 4 O3' OAM OAN OAH CONECT OAM 2 PBZ H24 CONECT OAN 1 PBZ CONECT OAH 2 PBZ H25 CONECT C2' 4 C3' O2' C1' H26 CONECT O2' 2 C2' H27 CONECT C1' 4 O4' C2' N9 H28 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT C2 3 N1 N3 H29 CONECT N6 3 C6 H30 H31 CONECT CAA 4 SBK H32 H33 H34 CONECT SBK 2 CAA CAQ CONECT CAQ 4 SBK CAR H35 H36 CONECT CAR 4 CAQ CBM H37 H38 CONECT CBM 3 CAR OAE SBL CONECT OAE 1 CBM CONECT SBL 2 CBM CAV CONECT CAV 4 SBL CAT H39 H40 CONECT CAT 4 NBC CAV H41 H42 CONECT H1 1 C8 CONECT H2 1 NBC CONECT H3 1 CAW CONECT H4 1 CAW CONECT H5 1 CAU CONECT H6 1 CAU CONECT H7 1 NBD CONECT H8 1 CBT CONECT H9 1 OAL CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAZ CONECT H17 1 CAZ CONECT H18 1 OAP CONECT H19 1 OAO CONECT H20 1 C5' CONECT H21 1 C5' CONECT H22 1 C4' CONECT H23 1 C3' CONECT H24 1 OAM CONECT H25 1 OAH CONECT H26 1 C2' CONECT H27 1 O2' CONECT H28 1 C1' CONECT H29 1 C2 CONECT H30 1 N6 CONECT H31 1 N6 CONECT H32 1 CAA CONECT H33 1 CAA CONECT H34 1 CAA CONECT H35 1 CAQ CONECT H36 1 CAQ CONECT H37 1 CAR CONECT H38 1 CAR CONECT H39 1 CAV CONECT H40 1 CAV CONECT H41 1 CAT CONECT H42 1 CAT END HET 1HE 96 HETNAM 1HE 3-methylmercaptopropionate-CoA (MMPA-CoA) FORMUL 1HE C25 H42 N7 O17 P3 S2 RESIDUE 1HF 38 CONECT C9 3 C10 S C12 CONECT C10 3 C9 C11 H9 CONECT C13 3 O2 C14 H12 CONECT C6 3 C5 N C8 CONECT C4 3 C3 C5 H4 CONECT C3 3 C4 C2 S1 CONECT N1 2 N C7 CONECT C2 3 C3 C1 H6 CONECT C 3 C1 C5 N2 CONECT C1 3 C2 C H7 CONECT C5 3 C6 C4 C CONECT N 2 C6 N1 CONECT C7 3 N1 S N3 CONECT C8 3 C6 O N2 CONECT O 1 C8 CONECT N2 3 C C8 H1 CONECT S 2 C9 C7 CONECT C11 3 C10 O2 C15 CONECT C12 3 C9 O1 N3 CONECT O1 1 C12 CONECT N3 3 C7 C12 H8 CONECT O2 2 C13 C11 CONECT C14 3 C13 C15 H11 CONECT C15 3 C11 C14 H10 CONECT S1 4 C3 O3 O4 O5 CONECT O3 1 S1 CONECT O4 2 S1 H2 CONECT O5 1 S1 CONECT H9 1 C10 CONECT H12 1 C13 CONECT H4 1 C4 CONECT H6 1 C2 CONECT H7 1 C1 CONECT H1 1 N2 CONECT H8 1 N3 CONECT H11 1 C14 CONECT H10 1 C15 CONECT H2 1 O4 END HET 1HF 38 HETNAM 1HF (3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3- HETNAM 2 1HF thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydr HETNAM 3 1HF o-1H-indole-5-sulfonic acid FORMUL 1HF C16 H10 N4 O6 S2 RESIDUE 1HG 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 F31 H2 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H6 H7 CONECT C15 4 C6 H8 H9 H10 CONECT N16 3 C9 C17 H11 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H12 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C18 C23 H14 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 N14 CONECT H7 1 N14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 N16 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 END HET 1HG 45 HETNAM 1HG N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoro HETNAM 2 1HG methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl} HETNAM 3 1HG -5-cyanopyridine-2-carboxamide FORMUL 1HG C19 H14 F5 N5 O2 RESIDUE 1HH 45 CONECT C8 3 C9 C7 H1 CONECT C3 4 C2 O4 C31 H2 CONECT C5 3 O4 N6 N19 CONECT C9 3 C8 C10 H3 CONECT C11 3 C14 C7 H4 CONECT C14 3 C11 C10 C1 CONECT C7 3 C8 C11 N20 CONECT C2 4 C3 C1 F18 H5 CONECT C21 3 C22 N20 O23 CONECT C22 3 C21 C24 N28 CONECT C12 4 C1 H6 H7 H8 CONECT C10 3 C9 C14 F13 CONECT C1 4 C14 C2 C12 N6 CONECT O4 2 C3 C5 CONECT N6 2 C5 C1 CONECT F13 1 C10 CONECT F15 1 C31 CONECT F16 1 C31 CONECT F17 1 C31 CONECT F18 1 C2 CONECT N19 3 C5 H9 H10 CONECT N20 3 C7 C21 H11 CONECT O23 1 C21 CONECT C24 3 C22 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 N28 H14 CONECT N28 2 C22 C27 CONECT C29 2 C26 N30 CONECT N30 1 C29 CONECT C31 4 C3 F15 F16 F17 CONECT H1 1 C8 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C11 CONECT H5 1 C2 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N19 CONECT H10 1 N19 CONECT H11 1 N20 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C27 END HET 1HH 45 HETNAM 1HH N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoro HETNAM 2 1HH methyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl} HETNAM 3 1HH -5-cyanopyridine-2-carboxamide FORMUL 1HH C19 H14 F5 N5 O2 RESIDUE 1HI 29 CONECT C4 3 C6 C2 H1 CONECT C5 3 C6 C3 H2 CONECT C6 3 C4 C5 H3 CONECT C8 3 C10 N7 O9 CONECT C10 4 C8 C15 C11 H4 CONECT C13 4 C12 N14 H5 H6 CONECT C15 4 C10 N14 H7 H8 CONECT C1 3 C2 C3 N7 CONECT C11 4 C10 C12 H9 H10 CONECT C12 4 C13 C11 H11 H12 CONECT C2 3 C4 C1 O9 CONECT C3 3 C5 C1 H13 CONECT N14 3 C13 C15 H14 CONECT N7 2 C8 C1 CONECT O9 2 C8 C2 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C3 CONECT H14 1 N14 END HET 1HI 29 HETNAM 1HI 2-[(3S)-piperidin-3-yl]-1,3-benzoxazole FORMUL 1HI C12 H14 N2 O RESIDUE 1HJ 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H7 H8 CONECT C15 4 C6 H9 H10 H11 CONECT N16 3 C9 C17 H12 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H13 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H14 CONECT C24 3 C18 C23 H15 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N14 CONECT H8 1 N14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1HJ 45 HETNAM 1HJ N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6- HETNAM 2 1HJ dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri HETNAM 3 1HJ dine-2-carboxamide FORMUL 1HJ C19 H15 F4 N5 O2 RESIDUE 1HK 41 CONECT O1 2 C1 H2 CONECT C1 3 O1 C18 C2 CONECT C18 3 C1 O2 C17 CONECT O2 2 C18 C19 CONECT C19 4 O2 H192 H191 H193 CONECT C17 3 C18 C4 H13 CONECT C4 3 C17 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C1 C3 H3 CONECT C5 4 C4 C6 H5 H14 CONECT C6 4 C5 C7 H6 H15 CONECT C7 3 C6 C9 N1 CONECT C9 3 C7 C10 C8 CONECT C10 4 C9 C11 H7 H8 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C8 C15 CONECT C8 3 C9 C16 N2 CONECT N2 2 C8 N1 CONECT N1 3 C7 N2 H1 CONECT C15 3 C16 C14 H12 CONECT C14 3 C15 C13 H11 CONECT C13 3 C14 C12 H10 CONECT C12 3 C11 C13 H9 CONECT H2 1 O1 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H193 1 C19 CONECT H13 1 C17 CONECT H4 1 C3 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H14 1 C5 CONECT H6 1 C6 CONECT H15 1 C6 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H1 1 N1 CONECT H12 1 C15 CONECT H11 1 C14 CONECT H10 1 C13 CONECT H9 1 C12 END HET 1HK 41 HETNAM 1HK 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-met HETNAM 2 1HK hoxyphenol FORMUL 1HK C19 H18 N2 O2 RESIDUE 1HL 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT O3 2 C1 C4 CONECT C4 3 O3 N5 N14 CONECT N5 2 C4 C6 CONECT C6 4 C2 N5 C7 C15 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C7 C11 F13 CONECT F13 1 C12 CONECT N14 3 C4 H7 H8 CONECT C15 4 C6 H9 H10 H11 CONECT N16 3 C9 C17 H12 CONECT C17 3 N16 C18 O19 CONECT C18 3 C17 N20 C24 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H13 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H14 CONECT C24 3 C18 C23 H15 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 N14 CONECT H8 1 N14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 N16 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1HL 45 HETNAM 1HL N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6- HETNAM 2 1HL dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyri HETNAM 3 1HL dine-2-carboxamide FORMUL 1HL C19 H15 F4 N5 O2 RESIDUE 1HM 45 CONECT C1 4 C2 O3 C27 H1 CONECT C2 4 C1 C6 H2 H3 CONECT C4 3 O3 N5 N14 CONECT C6 4 C2 C15 N5 C7 CONECT C12 3 C7 C11 F13 CONECT C15 4 C6 F31 H4 H5 CONECT C17 3 C18 N16 O19 CONECT C18 3 C17 N20 C24 CONECT O3 2 C1 C4 CONECT N5 2 C4 C6 CONECT C7 3 C6 C12 C8 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 N16 CONECT C10 3 C9 C11 H7 CONECT C11 3 C12 C10 H8 CONECT F13 1 C12 CONECT N14 3 C4 H9 H10 CONECT N16 3 C17 C9 H11 CONECT O19 1 C17 CONECT N20 2 C18 C21 CONECT C21 3 N20 C22 H12 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C18 C23 H14 CONECT C25 2 C22 N26 CONECT N26 1 C25 CONECT C27 4 C1 F28 F29 F30 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 N14 CONECT H10 1 N14 CONECT H11 1 N16 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 END HET 1HM 45 HETNAM 1HM N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluorometh HETNAM 2 1HM yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-c HETNAM 3 1HM yanopyridine-2-carboxamide FORMUL 1HM C19 H14 F5 N5 O2 RESIDUE 1HN 22 CONECT C1 3 O1 C2 C8A CONECT O1 2 C1 HO1 CONECT C2 3 C1 C3 C9 CONECT O2 1 C9 CONECT C3 3 C2 C4 H3 CONECT O3 2 C9 HO3 CONECT C4 3 C3 C4A H4 CONECT C5 3 C6 C4A H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C8A H8 CONECT C9 3 C2 O2 O3 CONECT C4A 3 C4 C5 C8A CONECT C8A 3 C1 C8 C4A CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 END HET 1HN 22 HETNAM 1HN 1-hydroxynaphthalene-2-carboxylic acid FORMUL 1HN C11 H8 O3 RESIDUE 1HO 42 CONECT C27 3 C26 C21 H1 CONECT C28 2 C25 N29 CONECT C26 3 C27 C25 H2 CONECT O22 1 C20 CONECT C20 3 O22 N19 C21 CONECT N19 3 C20 C14 H3 CONECT C15 3 C16 C14 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C16 C8 F18 CONECT C1 3 N2 O6 N7 CONECT C3 4 C8 C4 C9 N2 CONECT C8 3 C17 C3 C13 CONECT C4 4 C3 C5 F11 F12 CONECT C5 4 C4 O6 H6 H7 CONECT C9 4 C3 F10 H8 H9 CONECT N2 2 C1 C3 CONECT O6 2 C1 C5 CONECT N7 3 C1 H10 H11 CONECT F10 1 C9 CONECT F11 1 C4 CONECT F12 1 C4 CONECT C13 3 C8 C14 H12 CONECT C14 3 N19 C15 C13 CONECT F18 1 C17 CONECT C21 3 C27 C20 N23 CONECT N23 2 C21 C24 CONECT C24 3 N23 C25 H13 CONECT C25 3 C28 C26 C24 CONECT N29 1 C28 CONECT H1 1 C27 CONECT H2 1 C26 CONECT H3 1 N19 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N7 CONECT H11 1 N7 CONECT H12 1 C13 CONECT H13 1 C24 END HET 1HO 42 HETNAM 1HO N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-di HETNAM 2 1HO hydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridi HETNAM 3 1HO ne-2-carboxamide FORMUL 1HO C18 H13 F4 N5 O2 RESIDUE 1HP 30 CONECT CAI 3 CAQ CAO HAI CONECT CAQ 3 CAI NAR CAP CONECT NAR 3 CAQ CAA CAM CONECT CAA 4 NAR HAA1 HAA2 HAA3 CONECT CAM 3 NAR NAB NAK CONECT NAB 3 CAM HAB1 HAB2 CONECT NAK 2 CAM CAP CONECT CAP 3 CAQ NAK NAJ CONECT NAJ 2 CAP CAH CONECT CAH 3 NAJ CAO HAH CONECT CAO 3 CAI CAH CAN CONECT CAN 3 CAO CAF CAG CONECT CAF 3 CAN CAD HAF CONECT CAD 3 CAF CAL HAD CONECT CAL 3 CAD OAC CAE CONECT OAC 2 CAL HOAC CONECT CAE 3 CAL CAG HAE CONECT CAG 3 CAN CAE HAG CONECT HAI 1 CAI CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HOAC 1 OAC CONECT HAE 1 CAE CONECT HAG 1 CAG END HET 1HP 30 HETNAM 1HP 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)pheno HETNAM 2 1HP l FORMUL 1HP C13 H12 N4 O1 RESIDUE 1HQ 42 CONECT C2 3 C3 C1 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 C7 CONECT N5 2 C4 C6 CONECT C6 3 N5 C1 H3 CONECT N9 3 C7 C12 H4 CONECT C15 3 C14 C16 F18 CONECT C1 3 C2 C6 C10 CONECT C7 3 C4 N9 O8 CONECT O8 1 C7 CONECT C10 2 C1 N11 CONECT N11 1 C10 CONECT C12 3 N9 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C16 3 C15 C17 C19 CONECT C17 3 C12 C16 H7 CONECT F18 1 C15 CONECT C19 4 C16 C20 N24 C25 CONECT C20 4 C19 C21 H8 H9 CONECT C21 4 C20 O22 H10 H11 CONECT O22 2 C21 C23 CONECT C23 3 O22 N24 N28 CONECT N24 2 C19 C23 CONECT C25 4 C19 F26 F27 H12 CONECT F26 1 C25 CONECT F27 1 C25 CONECT N28 3 C23 H13 H14 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 N9 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C17 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C25 CONECT H13 1 N28 CONECT H14 1 N28 END HET 1HQ 42 HETNAM 1HQ N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1, HETNAM 2 1HQ 3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carbox HETNAM 3 1HQ amide FORMUL 1HQ C18 H14 F3 N5 O2 RESIDUE 1HR 24 CONECT OAA 2 CAJ H1 CONECT CAJ 3 OAA OAC CAO CONECT OAC 1 CAJ CONECT CAO 4 CAJ CAI CAP H2 CONECT CAI 4 CAO CAP H3 H4 CONECT CAP 4 CAO CAI CAK H5 CONECT CAK 3 CAP OAB CAN CONECT OAB 1 CAK CONECT CAN 3 CAK CAH CAG CONECT CAH 3 CAN CAM H6 CONECT CAM 3 CAH CL2 CAL CONECT CL2 1 CAM CONECT CAL 3 CAM CLA CAF CONECT CLA 1 CAL CONECT CAF 3 CAL CAG H7 CONECT CAG 3 CAN CAF H8 CONECT H1 1 OAA CONECT H2 1 CAO CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAP CONECT H6 1 CAH CONECT H7 1 CAF CONECT H8 1 CAG END HET 1HR 24 HETNAM 1HR (1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropanecarboxylic a HETNAM 2 1HR cid FORMUL 1HR C11 H8 Cl2 O3 RESIDUE 1HS 23 CONECT CAK 4 CAJ H1 H2 H3 CONECT CAJ 4 CAK OAC CAI H4 CONECT OAC 2 CAJ H5 CONECT CAI 4 CAJ SAH H6 H7 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF H8 H9 CONECT CAF 4 CAG SAE H10 H11 CONECT SAE 4 CAF OAD OAL OAB CONECT OAD 1 SAE CONECT OAL 1 SAE CONECT OAB 2 SAE H12 CONECT H1 1 CAK CONECT H2 1 CAK CONECT H3 1 CAK CONECT H4 1 CAJ CONECT H5 1 OAC CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAG CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAF CONECT H12 1 OAB END HET 1HS 23 HETNAM 1HS 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid FORMUL 1HS C5 H12 O4 S2 RESIDUE 1HT 107 CONECT CAB 4 CAR H1 H2 H3 CONECT CAR 4 CAB CAU H4 H5 CONECT CAU 4 CAR CAV H6 H63 CONECT CAV 4 CAU CAW H7 H64 CONECT CAW 4 CAV CAX H8 H9 CONECT CAX 4 CAW CBA H10 H11 CONECT CBA 4 CAX CBL H12 H13 CONECT CBL 3 CBA OAL OBD CONECT OAL 1 CBL CONECT OBD 2 CBL CBT CONECT CBT 4 OBD CBV CBS H14 CONECT CBV 4 CBT CBX CBQ H15 CONECT CBX 4 CBV OBG CAI CBB CONECT OBG 2 CBX CBI CONECT CBI 3 OBG OAJ CAE CONECT OAJ 1 CBI CONECT CAE 4 CBI H16 H17 H18 CONECT CAI 4 CBX H19 H20 H21 CONECT CBB 4 CBX CBR H22 H23 CONECT CBR 4 CBB OBC CBY H24 CONECT OBC 2 CBR CBK CONECT CBK 3 OBC OAK CAY CONECT OAK 1 CBK CONECT CAY 4 CBK CAS H27 H28 CONECT CAS 4 CAY CAC H29 H30 CONECT CAC 4 CAS H31 H32 H33 CONECT CBY 4 CBR OBH CBW CBU CONECT OBH 2 CBY CBM CONECT CBM 3 OBH OAM CAZ CONECT OAM 1 CBM CONECT CAZ 4 CBM CAT H36 H25 CONECT CAT 4 CAZ CAD H37 H26 CONECT CAD 4 CAT H38 H39 H40 CONECT CBW 4 CBY CAH OAP CBP CONECT CAH 4 CBW H41 H42 H43 CONECT OAP 2 CBW H44 CONECT CBP 3 CBW OAO OBF CONECT OAO 1 CBP CONECT OBF 2 CBP CBU CONECT CBU 4 CBY OBF CBQ H47 CONECT CBQ 3 CBV CBU CBN CONECT CBN 3 CBQ CAG CBS CONECT CAG 4 CBN H50 H51 H52 CONECT CBS 4 CBT CBN OBE H53 CONECT OBE 2 CBS CBO CONECT CBO 3 OBE OAN CBJ CONECT OAN 1 CBO CONECT CBJ 3 CBO CAF CAQ CONECT CAF 4 CBJ H55 H56 H57 CONECT CAQ 3 CBJ CAA H58 CONECT CAA 4 CAQ H60 H61 H62 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAR CONECT H5 1 CAR CONECT H6 1 CAU CONECT H7 1 CAV CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAX CONECT H11 1 CAX CONECT H12 1 CBA CONECT H13 1 CBA CONECT H14 1 CBT CONECT H15 1 CBV CONECT H16 1 CAE CONECT H17 1 CAE CONECT H18 1 CAE CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 CAI CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CBR CONECT H27 1 CAY CONECT H28 1 CAY CONECT H29 1 CAS CONECT H30 1 CAS CONECT H31 1 CAC CONECT H32 1 CAC CONECT H33 1 CAC CONECT H36 1 CAZ CONECT H37 1 CAT CONECT H38 1 CAD CONECT H39 1 CAD CONECT H40 1 CAD CONECT H41 1 CAH CONECT H42 1 CAH CONECT H43 1 CAH CONECT H44 1 OAP CONECT H47 1 CBU CONECT H50 1 CAG CONECT H51 1 CAG CONECT H52 1 CAG CONECT H53 1 CBS CONECT H55 1 CAF CONECT H56 1 CAF CONECT H57 1 CAF CONECT H58 1 CAQ CONECT H60 1 CAA CONECT H61 1 CAA CONECT H62 1 CAA CONECT H63 1 CAU CONECT H64 1 CAV CONECT H25 1 CAZ CONECT H26 1 CAT END HET 1HT 107 HETNAM 1HT (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(but HETNAM 2 1HT anoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbu HETNAM 3 1HT t-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroaz HETNAM 4 1HT uleno[4,5-b]furan-7-yl octanoate FORMUL 1HT C38 H56 O13 RESIDUE 1HU 27 CONECT CAA 4 NAI H1 H2 H3 CONECT NAI 3 CAA CAG H4 CONECT CAG 4 NAI CAH H6 H7 CONECT CAH 4 CAG CAK H8 H9 CONECT CAK 3 CAH CAM CAF CONECT CAM 3 CAK CAE CAL CONECT CAE 3 CAM CAC H10 CONECT CAC 3 CAE CAB H11 CONECT CAB 3 CAC CAD H12 CONECT CAD 3 CAB CAL H13 CONECT CAL 3 CAM CAD NAJ CONECT NAJ 3 CAL CAF H14 CONECT CAF 3 CAK NAJ H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 NAI CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAB CONECT H13 1 CAD CONECT H14 1 NAJ CONECT H15 1 CAF END HET 1HU 27 HETNAM 1HU 2-(1H-indol-3-yl)-N-methylethanamine FORMUL 1HU C11 H14 N2 RESIDUE 1HV 57 CONECT C11 3 C8 C9 H1 CONECT C12 3 C7 C10 H2 CONECT C13 3 C16 C5 H3 CONECT C14 3 C15 C16 C23 CONECT C15 3 C14 C17 H4 CONECT C16 3 C13 C14 H5 CONECT C17 3 C15 C5 H6 CONECT C18 3 C21 C6 H7 CONECT C19 3 C20 C21 C26 CONECT C20 3 C19 C22 H8 CONECT C21 3 C18 C19 H9 CONECT C22 3 C20 C6 H10 CONECT C23 3 C14 N24 O25 CONECT C26 3 C19 O27 N28 CONECT C29 4 C30 N24 H11 H12 CONECT C30 4 C29 C31 H13 H14 CONECT N1 3 C31 H15 H16 CONECT N2 2 N3 C4 CONECT N3 3 N2 C6 C7 CONECT C4 3 N2 C5 C8 CONECT C5 3 C13 C17 C4 CONECT C6 3 C18 C22 N3 CONECT C7 3 C12 N3 C8 CONECT C8 3 C11 C4 C7 CONECT C9 3 C11 C10 H18 CONECT C10 3 C12 C9 H19 CONECT N24 3 C23 C29 H20 CONECT O25 1 C23 CONECT O27 1 C26 CONECT N28 3 C26 C32 H21 CONECT C31 4 C30 N1 H22 H23 CONECT C32 4 N28 H24 H25 H26 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 N1 CONECT H16 1 N1 CONECT H18 1 C9 CONECT H19 1 C10 CONECT H20 1 N24 CONECT H21 1 N28 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 END HET 1HV 57 HETNAM 1HV 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1- HETNAM 2 1HV yl)-N-methylbenzamide FORMUL 1HV C25 H25 N5 O2 RESIDUE 1HW 49 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C10 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 O24 CONECT C10 3 C3 C9 N13 CONECT C11 4 C9 C14 N12 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C2 C8 H6 H7 CONECT C9 4 C10 C11 C8 H8 CONECT F31 1 C28 CONECT C28 4 F31 F29 F30 O27 CONECT F29 1 C28 CONECT F30 1 C28 CONECT O27 2 C28 C17 CONECT C17 3 O27 C16 C18 CONECT C16 3 C17 F26 C15 CONECT F26 1 C16 CONECT C15 3 C16 C14 H9 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C14 H11 CONECT C14 3 C11 C15 C19 CONECT C8 4 C7 C9 H12 H13 CONECT N12 3 C11 C20 N13 CONECT C20 3 N12 O23 C21 CONECT O23 1 C20 CONECT C21 4 C20 O22 H14 H15 CONECT O22 2 C21 H16 CONECT N13 2 C10 N12 CONECT O24 2 C5 C25 CONECT C25 4 O24 H18 H19 H20 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H4 1 C11 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 O22 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 1HW 49 HETNAM 1HW 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-m HETNAM 2 1HW ethoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-h HETNAM 3 1HW ydroxyethanone FORMUL 1HW C21 H18 F4 N2 O4 RESIDUE 1HX 34 CONECT C4 3 C3 C5 C7 CONECT C6 3 C1 C5 H1 CONECT C1 3 C6 C2 H2 CONECT C3 3 C4 C2 F20 CONECT C2 3 C1 C3 H3 CONECT C5 3 C4 C6 CL2 CONECT C7 4 C4 C10 N8 H4 CONECT C9 3 N8 O11 C12 CONECT CL2 1 C5 CONECT F20 1 C3 CONECT C10 4 C7 H5 H6 H7 CONECT N8 3 C7 C9 H8 CONECT O11 1 C9 CONECT C12 3 C9 C16 N13 CONECT C16 3 C12 C15 H9 CONECT C15 3 C16 C14 H10 CONECT C14 3 C15 C18 N13 CONECT C18 2 C14 N19 CONECT N19 1 C18 CONECT N13 3 C12 C14 C17 CONECT C17 4 N13 H11 H12 H13 CONECT H1 1 C6 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C7 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 N8 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 END HET 1HX 34 HETNAM 1HX N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-met HETNAM 2 1HX hyl-1H-pyrrole-2-carboxamide FORMUL 1HX C15 H13 Cl1 F1 N3 O1 RESIDUE 1HZ 54 CONECT O1P 1 S CONECT S 4 O1P O2P C22 N5' CONECT O2P 1 S CONECT C22 4 S C21 H1 H2 CONECT C21 4 C22 C19 H3 H4 CONECT C19 3 C21 C18 C14 CONECT C18 3 C19 C17 H5 CONECT C17 3 C18 C16 H6 CONECT C16 3 C17 C15 H7 CONECT C15 3 C16 O15 C14 CONECT O15 2 C15 H8 CONECT C14 3 C19 C15 O14 CONECT O14 2 C14 H9 CONECT N5' 3 S C5' H10 CONECT C5' 4 N5' C4' H11 H12 CONECT C4' 4 C5' O4' C3' H13 CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H14 CONECT C2' 4 C1' O2' C3' H15 CONECT O2' 2 C2' H16 CONECT C3' 4 C4' C2' O3' H17 CONECT O3' 2 C3' H18 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H19 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H20 H21 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C21 CONECT H4 1 C21 CONECT H5 1 C18 CONECT H6 1 C17 CONECT H7 1 C16 CONECT H8 1 O15 CONECT H9 1 O14 CONECT H10 1 N5' CONECT H11 1 C5' CONECT H12 1 C5' CONECT H13 1 C4' CONECT H14 1 C1' CONECT H15 1 C2' CONECT H16 1 O2' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C8 CONECT H20 1 N6 CONECT H21 1 N6 CONECT H22 1 C2 END HET 1HZ 54 HETNAM 1HZ 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}am HETNAM 2 1HZ ino)adenosine FORMUL 1HZ C18 H22 N6 O7 S RESIDUE 1I0 71 CONECT C1 3 C2 C34 N26 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C24 N4 CONECT C5 3 N4 N6 N15 CONECT C7 4 C8 N6 H2 H3 CONECT C8 4 C7 O9 H4 H5 CONECT O9 2 C8 C10 CONECT C11 4 C12 C10 H6 H7 CONECT C12 4 C11 C13 H8 H9 CONECT C16 4 C17 N15 H10 H11 CONECT C17 4 C16 C18 C23 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C18 C20 H15 H16 CONECT C21 4 C20 H17 H18 H19 CONECT C23 4 C17 C22 H20 H21 CONECT C24 3 C3 N15 C25 CONECT C27 3 C33 C25 C28 CONECT C30 3 C31 N29 H22 CONECT C31 3 C30 C33 CL32 CONECT C33 3 C27 C31 H23 CONECT C34 3 C1 N35 N39 CONECT C37 3 O36 O38 N39 CONECT N4 2 C3 C5 CONECT N6 3 C5 C7 C14 CONECT C10 4 O9 C11 C14 H24 CONECT C13 4 C12 C14 H25 H26 CONECT C14 4 N6 C10 C13 H27 CONECT N15 3 C5 C16 C24 CONECT C20 4 C19 C21 C22 H28 CONECT C22 4 C23 C20 H29 H30 CONECT C25 3 C24 C27 N26 CONECT N26 2 C1 C25 CONECT C28 3 C27 N29 H31 CONECT N29 2 C30 C28 CONECT CL32 1 C31 CONECT N35 2 C34 O36 CONECT O36 2 C37 N35 CONECT O38 1 C37 CONECT N39 3 C34 C37 H32 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C30 CONECT H23 1 C33 CONECT H24 1 C10 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C20 CONECT H29 1 C22 CONECT H30 1 C22 CONECT H31 1 C28 CONECT H32 1 N39 END HET 1I0 71 HETNAM 1I0 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclo HETNAM 2 1I0 penta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcycl HETNAM 3 1I0 ohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxa HETNAM 4 1I0 diazol-5(4H)-one FORMUL 1I0 C28 H32 Cl1 N7 O3 RESIDUE 1I1 39 CONECT C02 3 C07 N01 N03 CONECT C04 3 N03 N05 H1 CONECT C06 3 C07 N05 N10 CONECT C07 3 C02 C06 N08 CONECT C09 3 N08 N10 H2 CONECT C11 4 C12 N10 H3 H4 CONECT C12 4 C11 N13 H5 H6 CONECT C14 4 C15 C17 N13 H7 CONECT C15 4 C14 O16 H8 H9 CONECT C17 3 C14 N18 O23 CONECT N01 3 C02 H10 H11 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N08 2 C07 C09 CONECT N10 3 C06 C09 C11 CONECT N13 3 C12 C14 H12 CONECT N18 3 C17 P19 H14 CONECT O16 2 C15 H15 CONECT O20 1 P19 CONECT O21 2 P19 H16 CONECT O22 2 P19 H17 CONECT O23 1 C17 CONECT P19 4 N18 O20 O21 O22 CONECT H1 1 C04 CONECT H2 1 C09 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N01 CONECT H11 1 N01 CONECT H12 1 N13 CONECT H14 1 N18 CONECT H15 1 O16 CONECT H16 1 O21 CONECT H17 1 O22 END HET 1I1 39 HETNAM 1I1 ((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidi HETNAM 2 1I1 c acid FORMUL 1I1 C10 H16 N7 O5 P1 RESIDUE 1I2 68 CONECT C02 3 C03 N24 O01 CONECT C03 3 C02 C22 N04 CONECT C06 3 C07 C13 N05 CONECT C07 3 C06 C09 F08 CONECT C09 3 C07 C10 H1 CONECT C10 3 C09 C12 F11 CONECT C12 3 C10 C13 H2 CONECT C13 3 C06 C12 H3 CONECT C14 3 C15 C22 N05 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H4 CONECT C17 3 C16 C18 H5 CONECT C18 3 C17 C20 CL1 CONECT C20 3 C18 C21 H6 CONECT C21 3 C15 C20 H7 CONECT C22 3 C03 C14 C23 CONECT C23 4 C22 H8 H9 H10 CONECT C25 4 C26 N24 H11 H12 CONECT C26 4 C25 N27 H13 H14 CONECT C28 4 C29 C31 N27 H15 CONECT C29 4 C28 C30 C36 H16 CONECT C30 4 C29 C33 H17 H18 CONECT C31 4 C28 C32 C37 H19 CONECT C32 4 C31 C33 H20 H21 CONECT C33 4 C30 C32 C34 H22 CONECT C34 4 C33 C35 H23 H24 CONECT C35 4 C34 C36 C37 H25 CONECT C36 4 C29 C35 H26 H27 CONECT C37 4 C31 C35 H28 H29 CONECT F08 1 C07 CONECT F11 1 C10 CONECT N04 2 C03 N05 CONECT N05 3 C06 C14 N04 CONECT N24 3 C02 C25 H30 CONECT N27 3 C26 C28 H31 CONECT O01 1 C02 CONECT CL1 1 C18 CONECT H1 1 C09 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C25 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C30 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C33 CONECT H23 1 C34 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 C36 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 N24 CONECT H31 1 N27 END HET 1I2 68 HETNAM 1I2 N-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phen HETNAM 2 1I2 yl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide FORMUL 1I2 C29 H31 Cl F2 N4 O RESIDUE 1I3 67 CONECT C1 3 C2 C31 N23 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C21 N4 CONECT C5 3 C6 N4 N11 CONECT C6 4 C5 C7 C8 H2 CONECT C7 4 C6 H3 H4 H5 CONECT C8 4 C6 O9 H6 H7 CONECT O9 2 C8 C10 CONECT C12 4 N11 C13 C14 H8 CONECT C15 4 C16 C14 H9 H10 CONECT C16 4 C15 C17 H11 H12 CONECT C17 4 C16 C18 C19 H13 CONECT C18 4 C17 H14 H15 H16 CONECT C19 4 C17 C20 H17 H18 CONECT C21 3 C3 N11 C22 CONECT C24 3 C30 C22 C25 CONECT C27 3 N26 C28 H19 CONECT C30 3 C24 C28 H20 CONECT C31 3 C1 N32 N36 CONECT C34 3 O33 O35 N36 CONECT N4 2 C3 C5 CONECT C10 4 O9 H21 H22 H23 CONECT N11 3 C5 C12 C21 CONECT C13 4 C12 H24 H25 H26 CONECT C14 4 C12 C15 C20 H27 CONECT C20 4 C19 C14 H28 H29 CONECT C22 3 C21 C24 N23 CONECT N23 2 C1 C22 CONECT C25 3 C24 N26 H30 CONECT N26 2 C27 C25 CONECT C28 3 C27 C30 CL29 CONECT CL29 1 C28 CONECT N32 2 C31 O33 CONECT O33 2 C34 N32 CONECT O35 1 C34 CONECT N36 3 C31 C34 H31 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C27 CONECT H20 1 C30 CONECT H21 1 C10 CONECT H22 1 C10 CONECT H23 1 C10 CONECT H24 1 C13 CONECT H25 1 C13 CONECT H26 1 C13 CONECT H27 1 C14 CONECT H28 1 C20 CONECT H29 1 C20 CONECT H30 1 C25 CONECT H31 1 N36 END HET 1I3 67 HETNAM 1I3 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-y HETNAM 2 1I3 l]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imid HETNAM 3 1I3 azo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one FORMUL 1I3 C26 H31 Cl1 N6 O3 RESIDUE 1I4 43 CONECT C02 3 C07 N01 N03 CONECT C04 3 N03 N05 H1 CONECT C06 3 C07 N05 N10 CONECT C07 3 C02 C06 N08 CONECT C09 3 N08 N10 H2 CONECT C11 4 C12 N10 H3 H4 CONECT C12 4 C11 C13 N14 H5 CONECT C13 4 C12 H6 H7 H8 CONECT C15 4 C16 N14 H9 H10 CONECT C16 4 C15 P17 H11 H12 CONECT C21 4 C22 N14 H13 H14 CONECT C22 3 C21 O23 O24 CONECT N01 3 C02 H15 H16 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N08 2 C07 C09 CONECT N10 3 C06 C09 C11 CONECT N14 3 C12 C15 C21 CONECT O18 2 P17 H18 CONECT O19 1 P17 CONECT O20 2 P17 H19 CONECT O23 1 C22 CONECT O24 2 C22 H20 CONECT P17 4 C16 O18 O19 O20 CONECT H1 1 C04 CONECT H2 1 C09 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 N01 CONECT H16 1 N01 CONECT H18 1 O18 CONECT H19 1 O20 CONECT H20 1 O24 END HET 1I4 43 HETNAM 1I4 (R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosp HETNAM 2 1I4 honoethyl)glycine FORMUL 1I4 C12 H19 N6 O5 P1 RESIDUE 1I6 60 CONECT C1 4 O2 H1 H2 H3 CONECT C3 3 C5 O2 O4 CONECT C5 3 C3 C7 O6 CONECT C7 3 C5 C8 H4 CONECT C8 3 C7 C10 O9 CONECT C10 4 C8 C11 C19 C32 CONECT C11 4 C10 C12 H5 H6 CONECT C12 3 C11 C13 C18 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C17 CL1 CONECT C17 3 C15 C18 H9 CONECT C18 3 C12 C17 H10 CONECT C19 4 C10 C20 H11 H12 CONECT C20 4 C19 N21 H13 H14 CONECT C22 4 C23 N21 H15 H16 CONECT C23 3 C22 C24 C30 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C28 O26 CONECT C27 4 O26 H18 H19 H20 CONECT C28 3 C25 C29 H21 CONECT C29 3 C28 C30 H22 CONECT C30 3 C23 C29 H23 CONECT C31 4 C32 N21 H24 H25 CONECT C32 4 C10 C31 H26 H27 CONECT N21 3 C20 C22 C31 CONECT O2 2 C1 C3 CONECT O4 1 C3 CONECT O6 2 C5 H29 CONECT O9 1 C8 CONECT O26 2 C25 C27 CONECT CL1 1 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C7 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C24 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H29 1 O6 END HET 1I6 60 HETNAM 1I6 methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)pip HETNAM 2 1I6 eridin-4-yl)-2-hydroxy-4-oxobut-2-enoate FORMUL 1I6 C25 H28 Cl1 N1 O5 RESIDUE 1I7 106 CONECT N12 3 C29 C31 H121 CONECT C20 4 C21 C30 N10 H201 CONECT C21 4 C20 C24 H212 H211 CONECT C22 4 C23 C27 N11 H221 CONECT C24 3 C21 C26 C31 CONECT C26 3 C24 C29 C34 CONECT C28 3 C25 C32 C36 CONECT C23 4 C22 C25 H231 H232 CONECT C25 3 C28 C23 C33 CONECT C27 3 C22 N10 O02 CONECT C29 3 N12 C26 C35 CONECT C30 3 C20 N14 O04 CONECT C31 3 N12 C24 H311 CONECT C32 3 C28 C38 N13 CONECT C33 3 C25 N13 H331 CONECT C34 3 C26 C37 O03 CONECT C35 3 C29 C41 H351 CONECT C36 3 C28 C42 H361 CONECT C37 3 C34 C41 H371 CONECT C38 3 C32 C43 H381 CONECT C39 3 C44 N11 O05 CONECT C40 4 C46 N14 H402 H401 CONECT C41 3 C35 C37 H411 CONECT C42 3 C36 C43 H421 CONECT C43 3 C38 C42 H431 CONECT C44 3 C39 C50 N16 CONECT C45 4 C47 C51 N15 H451 CONECT C46 3 C40 N15 O06 CONECT C47 4 C45 C53 H472 H471 CONECT C48 4 C49 C54 N17 H481 CONECT C49 3 C48 N16 S01 CONECT C50 3 C44 S01 H501 CONECT C51 3 C45 N18 O07 CONECT C52 4 O03 H523 H522 H521 CONECT C53 4 C47 H532 H533 H531 CONECT C54 4 C48 H543 H542 H541 CONECT C55 4 C56 N19 H552 H551 CONECT C56 3 C55 N17 O08 CONECT C57 3 C58 C60 N18 CONECT C58 3 C57 N19 O09 CONECT C59 4 N19 H592 H593 H591 CONECT C60 3 C57 H602 H2 CONECT N10 3 C20 C27 H101 CONECT N11 3 C22 C39 H111 CONECT N13 3 C32 C33 H131 CONECT N14 3 C30 C40 H141 CONECT N15 3 C45 C46 H151 CONECT N16 2 C44 C49 CONECT N17 3 C48 C56 H171 CONECT N18 3 C51 C57 H181 CONECT N19 3 C55 C58 C59 CONECT O02 1 C27 CONECT O03 2 C34 C52 CONECT O04 1 C30 CONECT O05 1 C39 CONECT O06 1 C46 CONECT O07 1 C51 CONECT O08 1 C56 CONECT O09 1 C58 CONECT S01 2 C49 C50 CONECT H121 1 N12 CONECT H201 1 C20 CONECT H212 1 C21 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H361 1 C36 CONECT H371 1 C37 CONECT H381 1 C38 CONECT H402 1 C40 CONECT H401 1 C40 CONECT H411 1 C41 CONECT H421 1 C42 CONECT H431 1 C43 CONECT H451 1 C45 CONECT H472 1 C47 CONECT H471 1 C47 CONECT H481 1 C48 CONECT H501 1 C50 CONECT H523 1 C52 CONECT H522 1 C52 CONECT H521 1 C52 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H531 1 C53 CONECT H543 1 C54 CONECT H542 1 C54 CONECT H541 1 C54 CONECT H552 1 C55 CONECT H551 1 C55 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H591 1 C59 CONECT H602 1 C60 CONECT H2 1 C60 CONECT H101 1 N10 CONECT H111 1 N11 CONECT H131 1 N13 CONECT H141 1 N14 CONECT H151 1 N15 CONECT H171 1 N17 CONECT H181 1 N18 END HET 1I7 106 HETSYN 1I7 (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4- HETSYN 2 1I7 methoxy-1H-indol-3-yl)methyl]-18,22-dimethyl-16-methyli HETSYN 3 1I7 dene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1] HETSYN 4 1I7 hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone HETNAM 1I7 Argyrin B FORMUL 1I7 C41 H46 N10 O8 S1 RESIDUE 1I8 83 CONECT C10 4 C13 C11 C12 C16 CONECT C13 4 C10 C18 H1 H2 CONECT C15 4 C20 C11 H3 H4 CONECT C17 4 C12 N04 H5 H6 CONECT C20 4 C15 C21 H7 H8 CONECT C21 4 C20 C19 H9 H10 CONECT C22 3 C23 N04 O02 CONECT C24 3 N05 N08 H11 CONECT C26 3 N06 N08 H12 CONECT C28 3 C29 N07 O03 CONECT C11 4 C10 C15 C14 H13 CONECT C12 4 C10 C17 H14 H15 CONECT C14 4 C11 C19 H16 H17 CONECT C16 4 C10 N05 H18 H19 CONECT C18 4 C13 N04 H20 H21 CONECT C19 4 C21 C14 H22 H23 CONECT C23 4 C22 C25 N07 H24 CONECT C25 4 C23 C27 H25 H26 CONECT C27 3 C25 C31 C32 CONECT C29 4 C28 C30 N09 H27 CONECT C30 4 C29 C33 H28 H29 CONECT C31 3 C27 C36 H30 CONECT C32 3 C27 C37 H31 CONECT C33 3 C30 C35 C38 CONECT C34 4 C35 N09 H32 H33 CONECT C35 3 C33 C34 C39 CONECT C36 3 C31 C40 H34 CONECT C37 3 C32 C40 H35 CONECT C38 3 C33 C41 H36 CONECT C39 3 C35 C42 H37 CONECT C40 3 C36 C37 CL1 CONECT C41 3 C38 C42 H38 CONECT C42 3 C39 C41 H39 CONECT N04 3 C17 C22 C18 CONECT N05 3 C24 C16 N06 CONECT N06 2 C26 N05 CONECT N07 3 C28 C23 H40 CONECT N08 2 C24 C26 CONECT N09 3 C29 C34 H41 CONECT O02 1 C22 CONECT O03 1 C28 CONECT CL1 1 C40 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C24 CONECT H12 1 C26 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C29 CONECT H28 1 C30 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C32 CONECT H32 1 C34 CONECT H33 1 C34 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C38 CONECT H37 1 C39 CONECT H38 1 C41 CONECT H39 1 C42 CONECT H40 1 N07 CONECT H41 1 N09 END HET 1I8 83 HETNAM 1I8 (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2, HETNAM 2 1I8 4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-pr HETNAM 3 1I8 opan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide FORMUL 1I8 C33 H41 Cl1 N6 O2 RESIDUE 1I9 71 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C7 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 C8 H9 CONECT C6 4 C5 C7 H10 H11 CONECT C7 4 C2 C6 H12 H13 CONECT C8 4 C5 C10 N11 H14 CONECT C12 3 C17 N11 C13 CONECT C15 3 C16 N14 C28 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 N18 CONECT C19 3 N11 N18 C20 CONECT C23 4 C24 O22 H16 H17 CONECT C24 4 C23 H18 H19 H20 CONECT C27 4 C25 C26 H21 H22 CONECT C30 3 N29 O31 O32 CONECT C34 3 C35 C40 C13 CONECT C35 3 C34 C36 H23 CONECT C36 3 C35 C38 CL37 CONECT C38 3 C36 N39 H24 CONECT C40 3 C34 N39 H25 CONECT C10 4 C8 H26 H27 H28 CONECT N11 3 C8 C12 C19 CONECT C13 3 C12 C34 N14 CONECT N14 2 C15 C13 CONECT N18 2 C17 C19 CONECT C20 4 C19 O22 C25 H29 CONECT O22 2 C23 C20 CONECT C25 4 C27 C20 C26 H30 CONECT C26 4 C27 C25 H31 H32 CONECT C28 3 C15 N29 N33 CONECT N29 3 C30 C28 H33 CONECT O31 1 C30 CONECT O32 2 C30 N33 CONECT N33 2 C28 O32 CONECT CL37 1 C36 CONECT N39 2 C38 C40 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C8 CONECT H15 1 C16 CONECT H16 1 C23 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C24 CONECT H20 1 C24 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C35 CONECT H24 1 C38 CONECT H25 1 C40 CONECT H26 1 C10 CONECT H27 1 C10 CONECT H28 1 C10 CONECT H29 1 C20 CONECT H30 1 C25 CONECT H31 1 C26 CONECT H32 1 C26 CONECT H33 1 N29 END HET 1I9 71 HETNAM 1I9 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)m HETNAM 2 1I9 ethyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H- HETNAM 3 1I9 imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one FORMUL 1I9 C28 H33 Cl1 N6 O3 RESIDUE 1IA 37 CONECT C02 3 C07 N01 N03 CONECT C04 3 N03 N05 H1 CONECT C06 3 C07 N05 N10 CONECT C07 3 C02 C06 N08 CONECT C09 3 N08 N10 H2 CONECT C11 4 C12 N10 H3 H4 CONECT C12 4 C11 N13 H5 H6 CONECT C14 4 C15 C20 N13 H7 CONECT C15 4 C14 P16 H8 H9 CONECT C20 3 C14 O21 O22 CONECT N01 3 C02 H10 H11 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N08 2 C07 C09 CONECT N10 3 C06 C09 C11 CONECT N13 3 C12 C14 H12 CONECT O17 1 P16 CONECT O18 2 P16 H14 CONECT O19 2 P16 H15 CONECT O21 1 C20 CONECT O22 2 C20 H16 CONECT P16 4 C15 O17 O18 O19 CONECT H1 1 C04 CONECT H2 1 C09 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N01 CONECT H11 1 N01 CONECT H12 1 N13 CONECT H14 1 O18 CONECT H15 1 O19 CONECT H16 1 O22 END HET 1IA 37 HETNAM 1IA (2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono HETNAM 2 1IA -propanoic acid FORMUL 1IA C10 H15 N6 O5 P1 RESIDUE 1IB 47 CONECT CAN 4 CAQ NAD H1 H2 CONECT CAQ 4 CAN CAR H3 H4 CONECT CAR 4 CAQ CAO H5 H6 CONECT CAO 4 CAR NAD H7 H8 CONECT NAD 3 CAN CAO CAP CONECT CAP 4 NAD CAS H10 H11 CONECT CAS 3 CAP CAT CAU CONECT CAT 3 CAS FAB CAL CONECT FAB 1 CAT CONECT CAL 3 CAT CAJ H12 CONECT CAU 3 CAS CAM H13 CONECT CAM 3 CAU CAJ H14 CONECT CAJ 3 CAL CAM CAF CONECT CAF 4 CAJ CAI FAA CAH CONECT CAI 4 CAF CAG H15 H16 CONECT FAA 1 CAF CONECT CAH 4 CAF CAG H17 H18 CONECT CAG 4 CAI CAH CAK H19 CONECT CAK 3 CAG OAC NAE CONECT OAC 1 CAK CONECT NAE 3 CAK CAV H20 CONECT CAV 4 NAE CAW H21 H22 CONECT CAW 4 CAV H23 H24 H25 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAQ CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAL CONECT H13 1 CAU CONECT H14 1 CAM CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 CAH CONECT H18 1 CAH CONECT H19 1 CAG CONECT H20 1 NAE CONECT H21 1 CAV CONECT H22 1 CAV CONECT H23 1 CAW CONECT H24 1 CAW CONECT H25 1 CAW END HET 1IB 47 HETNAM 1IB N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylme HETNAM 2 1IB thyl)phenyl]cyclobutane-1-carboxamide FORMUL 1IB C18 H24 F2 N2 O RESIDUE 1IC 37 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA OG H5 H6 CONECT C 3 CA O OXT CONECT O 1 C CONECT OG 2 CB C08 CONECT C08 3 OG C09 O16 CONECT C09 4 C08 C10 H8 H9 CONECT C10 4 C09 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 C13 H14 H15 CONECT C13 4 C12 C14 H16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 C14 H20 H21 H22 CONECT O16 1 C08 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C15 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1IC 37 HETNAM 1IC O-octanoyl-D-serine FORMUL 1IC C11 H21 N O4 RESIDUE 1IE 38 CONECT N1 3 C6 C7 H1 CONECT C1 4 S1 H2 H3 H4 CONECT N2 3 C9 C10 H5 CONECT C3 3 C4 C2 H6 CONECT C4 3 C3 C5 H7 CONECT C5 3 C4 C6 H8 CONECT C6 3 N1 C5 C19 CONECT C7 3 N1 C8 C15 CONECT C8 3 C7 C9 C18 CONECT C9 3 N2 C8 C16 CONECT C10 3 N2 C11 C15 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C7 C10 C14 CONECT C16 3 C9 C17 H13 CONECT C17 3 C16 C18 H14 CONECT C18 3 C8 C17 H15 CONECT C19 3 C6 C2 H16 CONECT C2 3 C3 C19 S1 CONECT S1 2 C1 C2 CONECT H1 1 N1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 N2 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 END HET 1IE 38 HETNAM 1IE ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinol HETNAM 2 1IE in-9-amine FORMUL 1IE C19 H16 N2 S RESIDUE 1IF 42 CONECT C11 3 C16 N10 C12 CONECT C13 3 C12 C14 H35 CONECT C15 3 C16 C17 C14 CONECT C16 3 C11 C15 H37 CONECT C17 4 C15 F18 F19 F20 CONECT C21 2 C22 C7 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 N24 H38 CONECT C25 3 C26 N24 N28 CONECT C26 3 C25 C27 H39 CONECT C27 3 C22 C26 H40 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H29 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 H31 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H32 CONECT C7 2 C21 C5 CONECT C8 3 C1 O9 N10 CONECT O9 1 C8 CONECT N10 3 C11 C8 H33 CONECT C12 3 C11 C13 H34 CONECT C14 3 C13 C15 H36 CONECT F18 1 C17 CONECT F19 1 C17 CONECT F20 1 C17 CONECT N24 2 C23 C25 CONECT N28 3 C25 H42 H41 CONECT H35 1 C13 CONECT H37 1 C16 CONECT H38 1 C23 CONECT H39 1 C26 CONECT H40 1 C27 CONECT H29 1 C2 CONECT H30 1 C3 CONECT H31 1 C4 CONECT H32 1 C6 CONECT H33 1 N10 CONECT H34 1 C12 CONECT H36 1 C14 CONECT H42 1 N28 CONECT H41 1 N28 END HET 1IF 42 HETNAM 1IF 3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl) HETNAM 2 1IF phenyl]benzamide FORMUL 1IF C21 H14 F3 N3 O RESIDUE 1IG 55 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 S1 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT S1 2 C9 C14 CONECT C14 4 S1 C15 C21 C20 CONECT C15 3 C14 N5 O4 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 C17 H161 H162 CONECT C17 4 C16 N6 H171 H172 CONECT N6 3 C17 C13 HN6 CONECT C13 3 N6 C19 O1 CONECT C19 4 C13 H191 H192 H193 CONECT C21 4 C14 H211 H212 H213 CONECT C20 4 C14 H201 H202 H203 CONECT O4 1 C15 CONECT O1 1 C13 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HN6 1 N6 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 1IG 55 HETNAM 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHY HETNAM 2 1IG L-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACET HETNAM 3 1IG AMIDE FORMUL 1IG C20 H26 N6 O2 S1 RESIDUE 1IH 37 CONECT C02 3 C07 N01 N03 CONECT C04 3 N03 N05 H1 CONECT C06 3 C07 N05 N10 CONECT C07 3 C02 C06 N08 CONECT C09 3 N08 N10 H2 CONECT C11 4 C12 N10 H3 H4 CONECT C12 4 C11 N13 H5 H6 CONECT C14 4 C15 C20 N13 H7 CONECT C15 4 C14 P16 H8 H9 CONECT C20 3 C14 O21 O22 CONECT N01 3 C02 H10 H11 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N08 2 C07 C09 CONECT N10 3 C06 C09 C11 CONECT N13 3 C12 C14 H12 CONECT O17 2 P16 H14 CONECT O18 2 P16 H15 CONECT O19 1 P16 CONECT O21 1 C20 CONECT O22 2 C20 H16 CONECT P16 4 C15 O17 O18 O19 CONECT H1 1 C04 CONECT H2 1 C09 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N01 CONECT H11 1 N01 CONECT H12 1 N13 CONECT H14 1 O17 CONECT H15 1 O18 CONECT H16 1 O22 END HET 1IH 37 HETNAM 1IH (S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phospho HETNAM 2 1IH nopropanoic acid FORMUL 1IH C10 H15 N6 O5 P1 RESIDUE 1II 63 CONECT C07 4 C08 C09 N05 H1 CONECT C08 4 C07 C10 H2 H3 CONECT C09 4 C07 C11 H4 H5 CONECT C10 4 C08 N04 H6 H7 CONECT C11 4 C09 N04 H8 H9 CONECT C12 4 C13 N04 H10 H11 CONECT C13 4 C12 C15 H12 H13 CONECT C14 3 C18 C19 N05 CONECT C15 4 C13 C17 H14 H15 CONECT C16 3 N05 N06 O03 CONECT C17 4 C15 C20 C21 H16 CONECT C18 3 C14 C22 N06 CONECT C19 3 C14 C23 H17 CONECT C20 3 C17 C25 C27 CONECT C21 3 C17 C26 C28 CONECT C22 3 C18 C24 H18 CONECT C23 3 C19 C24 H19 CONECT C24 3 C22 C23 H20 CONECT C25 3 C20 C29 H21 CONECT C26 3 C21 C30 H22 CONECT C27 3 C20 C31 H23 CONECT C28 3 C21 C32 H24 CONECT C29 3 C25 C33 H25 CONECT C30 3 C26 C34 H26 CONECT C31 3 C27 C33 H27 CONECT C32 3 C28 C34 H28 CONECT C33 3 C29 C31 F01 CONECT C34 3 C30 C32 F02 CONECT F01 1 C33 CONECT F02 1 C34 CONECT N04 3 C10 C11 C12 CONECT N05 3 C07 C14 C16 CONECT N06 3 C16 C18 H30 CONECT O03 1 C16 CONECT H1 1 C07 CONECT H2 1 C08 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C22 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C31 CONECT H28 1 C32 CONECT H30 1 N06 END HET 1II 63 HETNAM 1II 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H HETNAM 2 1II }-benzimidazol-2-one FORMUL 1II C28 H29 F2 N3 O1 RESIDUE 1IJ 47 CONECT C13 3 C21 C28 O11 CONECT C18 3 N5 C9 H33 CONECT C19 3 N4 C9 H34 CONECT C21 3 C13 C22 H37 CONECT C22 3 C21 C29 C30 CONECT C23 4 N14 C29 H39 H38 CONECT C24 3 C25 C6 H40 CONECT C25 3 C24 C27 H41 CONECT C26 3 C28 C30 H42 CONECT C27 3 C25 C12 H43 CONECT C28 3 C13 C26 H44 CONECT C1 4 O7 F15 F16 F17 CONECT C2 3 N4 N5 N20 CONECT C3 3 C6 O10 N14 CONECT N4 2 C19 C2 CONECT N5 2 C18 C2 CONECT C6 3 C24 C3 C8 CONECT O7 2 C1 C12 CONECT C8 3 C6 C12 H31 CONECT C9 3 C18 C19 O11 CONECT O10 1 C3 CONECT O11 2 C13 C9 CONECT C12 3 C27 O7 C8 CONECT N14 3 C23 C3 H32 CONECT F15 1 C1 CONECT F16 1 C1 CONECT F17 1 C1 CONECT N20 3 C2 H35 H36 CONECT C29 4 C22 C23 H46 H45 CONECT C30 3 C22 C26 H47 CONECT H33 1 C18 CONECT H34 1 C19 CONECT H37 1 C21 CONECT H39 1 C23 CONECT H38 1 C23 CONECT H40 1 C24 CONECT H41 1 C25 CONECT H42 1 C26 CONECT H43 1 C27 CONECT H44 1 C28 CONECT H31 1 C8 CONECT H32 1 N14 CONECT H35 1 N20 CONECT H36 1 N20 CONECT H46 1 C29 CONECT H45 1 C29 CONECT H47 1 C30 END HET 1IJ 47 HETNAM 1IJ N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(tr HETNAM 2 1IJ ifluoromethoxy)benzamide FORMUL 1IJ C20 H17 F3 N4 O3 RESIDUE 1IK 40 CONECT C02 3 C07 N01 N03 CONECT C04 3 N03 N05 H1 CONECT C06 3 C07 N05 N10 CONECT C07 3 C02 C06 N08 CONECT C09 3 N08 N10 H2 CONECT C11 4 C12 N10 H3 H4 CONECT C12 4 C11 C13 H5 H6 CONECT C13 4 C12 N14 H7 H8 CONECT C15 4 C16 C19 N14 H9 CONECT C16 3 C15 O17 O18 CONECT C19 4 C15 P20 H10 H11 CONECT N01 3 C02 H12 H13 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N08 2 C07 C09 CONECT N10 3 C06 C09 C11 CONECT N14 3 C13 C15 H14 CONECT O17 2 C16 H16 CONECT O18 1 C16 CONECT O21 1 P20 CONECT O22 2 P20 H17 CONECT O23 2 P20 H18 CONECT P20 4 C19 O21 O22 O23 CONECT H1 1 C04 CONECT H2 1 C09 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 N01 CONECT H13 1 N01 CONECT H14 1 N14 CONECT H16 1 O17 CONECT H17 1 O22 CONECT H18 1 O23 END HET 1IK 40 HETNAM 1IK (S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosph HETNAM 2 1IK onopropanoic acid FORMUL 1IK C11 H17 N6 O5 P1 RESIDUE 1IM 43 CONECT C13 3 C12 C14 H36 CONECT C15 3 C16 C14 H38 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C12 H39 CONECT C18 4 C16 F19 F20 F21 CONECT C22 2 C23 C7 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 N25 H40 CONECT C26 3 C27 N25 H41 CONECT C27 3 C26 C28 H42 CONECT C28 3 C23 C27 H43 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H29 CONECT C3 3 C2 C4 H30 CONECT C4 3 C3 C5 H31 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H32 CONECT C7 2 C22 C5 CONECT C8 4 C1 C9 H34 H33 CONECT C9 3 C8 N10 O11 CONECT N10 3 C9 C12 H35 CONECT O11 1 C9 CONECT C12 3 C13 C17 N10 CONECT C14 3 C13 C15 H37 CONECT F19 1 C18 CONECT F20 1 C18 CONECT F21 1 C18 CONECT N25 2 C24 C26 CONECT H36 1 C13 CONECT H38 1 C15 CONECT H39 1 C17 CONECT H40 1 C24 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C28 CONECT H29 1 C2 CONECT H30 1 C3 CONECT H31 1 C4 CONECT H32 1 C6 CONECT H34 1 C8 CONECT H33 1 C8 CONECT H35 1 N10 CONECT H37 1 C14 END HET 1IM 43 HETNAM 1IM 2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluorometh HETNAM 2 1IM yl)phenyl]acetamide FORMUL 1IM C22 H15 F3 N2 O RESIDUE 1IN 96 CONECT C1 4 C2 N1 H11A H12 CONECT C2 4 C1 C3 N3 H2 CONECT C3 3 C2 O1 N2 CONECT O4 2 C23 HO4 CONECT O5 1 C31 CONECT C7 4 C4 H71 H72 H73 CONECT C8 4 C9 N3 H81 H82 CONECT C9 4 C8 N1 H91 H92 CONECT C10 4 C11 N3 H101 H102 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C19 3 C20 C18 H19 CONECT C20 3 C15 C19 H20 CONECT C21 3 C13 O3 N4 CONECT C22 4 C30 N4 C23 H22 CONECT C24 4 C23 C25 H241 H242 CONECT C27 4 C26 C28 H271 H272 CONECT C30 4 C22 C25 C29 H30 CONECT C31 3 O5 N1 C26 CONECT C32 3 C33 C28 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 N5 H34 CONECT C35 3 C28 N5 H35 CONECT N1 3 C1 C9 C31 CONECT O1 1 C3 CONECT N2 3 C3 C4 HN2 CONECT C4 4 C7 N2 C5 C6 CONECT C5 4 C4 H51 H52 H53 CONECT C6 4 C4 H61 H62 H63 CONECT N3 3 C2 C8 C10 CONECT O2 2 C11 HO2 CONECT C17 3 C16 C18 H17 CONECT C18 3 C19 C17 H18 CONECT O3 1 C21 CONECT N4 3 C21 C22 HN4 CONECT C23 4 O4 C22 C24 H23 CONECT C25 4 C24 C30 H251 H252 CONECT C29 4 C30 H291 H292 H293 CONECT C26 4 C27 C31 H261 H262 CONECT C28 3 C27 C32 C35 CONECT N5 2 C34 C35 CONECT H11A 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT HN2 1 N2 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H261 1 C26 CONECT H262 1 C26 END HET 1IN 96 HETSYN 1IN L-738,317 HETNAM 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL HETNAM 2 1IN )5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZI HETNAM 3 1IN NE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE FORMUL 1IN C35 H51 N5 O5 RESIDUE 1IO 36 CONECT C02 3 C07 N01 N03 CONECT C04 3 N03 N05 H1 CONECT C06 3 C07 N05 N10 CONECT C07 3 C02 C06 N08 CONECT C09 3 N08 N10 H2 CONECT C11 4 C12 N10 H3 H4 CONECT C12 4 C11 O13 H5 H6 CONECT C14 4 C15 C20 O13 H7 CONECT C15 4 C14 P16 H8 H9 CONECT C20 3 C14 O21 O22 CONECT N01 3 C02 H10 H11 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N08 2 C07 C09 CONECT N10 3 C06 C09 C11 CONECT O13 2 C12 C14 CONECT O17 1 P16 CONECT O18 2 P16 H12 CONECT O19 2 P16 H13 CONECT O21 1 C20 CONECT O22 2 C20 H14 CONECT P16 4 C15 O17 O18 O19 CONECT H1 1 C04 CONECT H2 1 C09 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N01 CONECT H11 1 N01 CONECT H12 1 O18 CONECT H13 1 O19 CONECT H14 1 O22 END HET 1IO 36 HETNAM 1IO (S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonoprop HETNAM 2 1IO anoic acid FORMUL 1IO C10 H14 N5 O6 P1 RESIDUE 1IP 27 CONECT OAG 1 PAP CONECT PAP 4 OAG OAH OAE CAJ CONECT OAH 2 PAP HOAH CONECT OAE 2 PAP HOAE CONECT CAJ 4 PAP CAM HAJ1 HAJ2 CONECT CAM 3 CAJ OAC N CONECT OAC 1 CAM CONECT N 3 CAM CA HN CONECT CA 4 N C CB HA CONECT C 3 CA O1 O CONECT O1 1 C CONECT O 2 C HO CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT HOAH 1 OAH CONECT HOAE 1 OAE CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HN 1 N CONECT HA 1 CA CONECT HO 1 O CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 END HET 1IP 27 HETNAM 1IP N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE FORMUL 1IP C6 H11 N2 O7 P RESIDUE 1IQ 40 CONECT C5' 3 C6' CA' C4' CONECT C6' 3 C5' C7' N1' CONECT C7' 3 C6' C8' H7' CONECT C8' 3 C7' C9' H8' CONECT C9' 3 C8' CA' H9' CONECT CA' 3 C5' C9' H10' CONECT N1' 2 C6' C2' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' CB' CONECT C2' 3 N1' C3' C2 CONECT CB' 3 C3' OC' OD' CONECT OC' 2 CB' H12' CONECT OD' 1 CB' CONECT N3 2 C2 C4 CONECT C2 3 C2' N3 N1 CONECT N1 3 C2 C5 HN1 CONECT C5 3 N1 C4 O6 CONECT C4 4 N3 C5 C8 C7 CONECT O6 1 C5 CONECT C8 4 C4 C10 C9 H8 CONECT C7 4 C4 H71 H72 H73 CONECT C10 4 C8 H101 H102 H103 CONECT C9 4 C8 H91 H92 H93 CONECT H7' 1 C7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H10' 1 CA' CONECT H4' 1 C4' CONECT H12' 1 OC' CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 1IQ 40 HETSYN 1IQ IMAZAQUIN HETNAM 1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2 HETNAM 2 1IQ -YL)QUINOLINE-3-CARBOXYLIC ACID FORMUL 1IQ C17 H17 N3 O3 RESIDUE 1IR 42 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 3 O02 N04 N11 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 C05 N09 N11 CONECT N11 3 C03 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 N16 H14 CONECT C15 4 C12 C14 H15 H15A CONECT N16 3 C14 C17 HN16 CONECT C17 3 N16 N18 S25 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 S25 CONECT S25 2 C17 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1IR 42 HETSYN 1IR N-((1r,3r)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)c HETSYN 2 1IR yclobutyl)benzo[d]thiazol-2-amine HETNAM 1IR N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclo HETNAM 2 1IR butyl]-1,3-benzothiazol-2-amine FORMUL 1IR C18 H17 N5 O1 S1 RESIDUE 1IS 42 CONECT C01 4 O02 H01 H01A H01B CONECT O02 2 C01 C03 CONECT C03 3 O02 N04 N11 CONECT N04 2 C03 C05 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H06 CONECT C07 3 C06 C08 H07 CONECT C08 3 C07 N09 H08 CONECT N09 2 C08 C10 CONECT C10 3 C05 N09 N11 CONECT N11 3 C03 C10 C12 CONECT C12 4 N11 C13 C15 H12 CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 N16 H14 CONECT C15 4 C12 C14 H15 H15A CONECT N16 3 C14 C17 HN16 CONECT C17 3 N16 N18 S25 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 S25 CONECT S25 2 C17 C24 CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H01B 1 C01 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H08 1 C08 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HN16 1 N16 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1IS 42 HETSYN 1IS N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)c HETSYN 2 1IS yclobutyl)benzo[d]thiazol-2-amine HETNAM 1IS N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyc HETNAM 2 1IS lobutyl]-1,3-benzothiazol-2-amine FORMUL 1IS C18 H17 N5 O1 S1 RESIDUE 1IT 21 CONECT C13 3 C1 C12 H13 CONECT C1 3 C13 C9 C2 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C1 C10 O8 CONECT O8 2 C9 C7 CONECT C7 3 O8 C2 C6 CONECT C2 3 C1 C7 C3 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 H3 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 END HET 1IT 21 HETNAM 1IT DIBENZOFURAN FORMUL 1IT C12 H8 O1 RESIDUE 1IU 62 CONECT NAS 2 NAR CBB CONECT NAR 2 NAS NAW CONECT NAW 2 NAR NAT CONECT NAT 3 NAW CBB HAT CONECT CBB 3 NAS NAT CAP CONECT CAP 4 CBB CBE HAP1 HAP2 CONECT CBE 4 CAP NAD CAZ HBE CONECT NAD 3 CBE HAD1 HAD2 CONECT CAZ 3 CBE OAG NAV CONECT OAG 1 CAZ CONECT NAV 3 CAZ CBF HAV CONECT CBF 4 NAV CAO PBG HBF CONECT CAO 4 CBF CBA HAO1 HAO2 CONECT CBA 3 CAO CAM CAN CONECT CAM 3 CBA CAK HAM CONECT CAK 3 CAM CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CAN HAL CONECT CAN 3 CBA CAL HAN CONECT PBG 4 CBF OAI OAH CAQ CONECT OAI 1 PBG CONECT OAH 2 PBG HOAH CONECT CAQ 4 PBG CBC HAQ1 HAQ2 CONECT CBC 4 CAQ CAA CAY HBC CONECT CAA 4 CBC HAA1 HAA2 HAA3 CONECT CAY 3 CBC OAF N CONECT OAF 1 CAY CONECT N 3 CAY CA H CONECT CA 4 N CB C HA CONECT CB 4 CA HB1C HB2C HB3C CONECT C 3 CA O NAC CONECT O 1 C CONECT NAC 3 C HAC1 HAC2 CONECT HAT 1 NAT CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HBE 1 CBE CONECT HAD1 1 NAD CONECT HAD2 1 NAD CONECT HAV 1 NAV CONECT HBF 1 CBF CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAQ1 1 CAQ CONECT HAQ2 1 CAQ CONECT HBC 1 CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT H 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT HB3C 1 CB CONECT HAC1 1 NAC CONECT HAC2 1 NAC CONECT HOAH 1 OAH END HET 1IU 62 HETNAM 1IU [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2 HETNAM 2 1IU -methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl HETNAM 3 1IU -3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl- HETNAM 4 1IU ethyl]phosphinic acid FORMUL 1IU C19 H29 N8 O5 P1 RESIDUE 1IV 71 CONECT C1 3 C2 C15 C CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C14 N CONECT C5 4 C6 N H3 H4 CONECT C6 3 C5 C7 C11 CONECT N1 3 C20 C19 C16 CONECT N2 2 C23 C22 CONECT N3 3 C24 C23 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 CL CONECT C10 3 C9 C11 H8 CONECT C11 3 C6 C10 H9 CONECT C12 3 C13 C16 N CONECT C13 3 C12 C14 H10 CONECT C14 3 C4 C13 C15 CONECT C15 3 C1 C14 H11 CONECT O 1 C20 CONECT C20 3 N1 O C21 CONECT C21 3 C20 C27 C22 CONECT C27 3 C21 C26 H12 CONECT C26 3 C27 C25 C23 CONECT C25 3 C26 C24 H13 CONECT C24 3 N3 C25 H14 CONECT C23 3 N2 N3 C26 CONECT C22 3 N2 C21 H15 CONECT C19 4 N1 C18 H16 H17 CONECT C18 4 C19 N4 C17 H18 CONECT N4 3 C18 C30 C28 CONECT C30 3 N4 C31 N5 CONECT C31 4 C30 N6 H19 H20 CONECT N6 3 C31 H21 H22 CONECT N5 2 C30 C29 CONECT C29 3 N5 C28 H24 CONECT C28 3 N4 C29 H25 CONECT C17 4 C18 C16 H26 H27 CONECT C16 4 N1 C12 C17 H28 CONECT C 4 C1 H29 H30 H31 CONECT N 3 C4 C5 C12 CONECT CL 1 C9 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 N3 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C27 CONECT H13 1 C25 CONECT H14 1 C24 CONECT H15 1 C22 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C18 CONECT H19 1 C31 CONECT H20 1 C31 CONECT H21 1 N6 CONECT H22 1 N6 CONECT H24 1 C29 CONECT H25 1 C28 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C16 CONECT H29 1 C CONECT H30 1 C CONECT H31 1 C END HET 1IV 71 HETNAM 1IV [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-[1-[( HETNAM 2 1IV 4-chlorophenyl)methyl]-5-methyl-indol-2-yl]pyrrolidin-1 HETNAM 3 1IV -yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone FORMUL 1IV C32 H30 Cl N7 O RESIDUE 1IW 52 CONECT C11 3 C19 C12 CL28 CONECT C13 3 C26 C1 CL30 CONECT C15 3 C21 N10 H39 CONECT C16 3 C20 C25 N6 CONECT C17 3 N7 C14 C29 CONECT C19 3 C11 C24 N27 CONECT C20 3 C16 C9 H40 CONECT C21 3 C15 C9 H41 CONECT C23 3 C24 C8 H42 CONECT C24 3 C19 C23 H43 CONECT C25 3 C16 N5 H44 CONECT C26 3 C13 C29 H45 CONECT C1 3 C13 C2 C14 CONECT C2 3 C1 N6 O18 CONECT C3 3 N7 C8 O22 CONECT C4 3 N5 C9 N10 CONECT N5 2 C25 C4 CONECT N6 3 C16 C2 H34 CONECT N7 3 C17 C3 H35 CONECT C8 3 C23 C3 C12 CONECT C9 3 C20 C21 C4 CONECT N10 3 C15 C4 H36 CONECT C12 3 C11 C8 H37 CONECT C14 3 C17 C1 H38 CONECT O18 1 C2 CONECT O22 1 C3 CONECT N27 3 C19 C32 H46 CONECT CL28 1 C11 CONECT C29 3 C17 C26 H47 CONECT CL30 1 C13 CONECT O31 2 C33 H48 CONECT C32 4 N27 C33 H49 H50 CONECT C33 4 O31 C32 H52 H51 CONECT H39 1 C15 CONECT H40 1 C20 CONECT H41 1 C21 CONECT H42 1 C23 CONECT H43 1 C24 CONECT H44 1 C25 CONECT H45 1 C26 CONECT H34 1 N6 CONECT H35 1 N7 CONECT H36 1 N10 CONECT H37 1 C12 CONECT H38 1 C14 CONECT H46 1 N27 CONECT H47 1 C29 CONECT H48 1 O31 CONECT H49 1 C32 CONECT H50 1 C32 CONECT H52 1 C33 CONECT H51 1 C33 END HET 1IW 52 HETNAM 1IW 2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido HETNAM 2 1IW }-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide FORMUL 1IW C23 H19 Cl2 N5 O3 RESIDUE 1IX 55 CONECT C10 3 C11 C15 C09 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C11 C13 H1 CONECT C13 3 C12 C14 F32 CONECT C15 3 C10 C14 H2 CONECT N17 2 C18 C16 CONECT C18 3 N17 N19 H3 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 C16 CONECT C22 3 C21 C23 H4 CONECT C01 4 O02 H5 H6 H7 CONECT C03 3 C08 N04 O02 CONECT C06 3 C07 C09 N05 CONECT C07 3 C06 C08 H8 CONECT C08 3 C03 C07 H9 CONECT C09 4 C10 C06 O34 H10 CONECT C14 3 C13 C15 C16 CONECT C16 3 N17 C21 C14 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 N26 CONECT C25 3 C20 C24 H12 CONECT C27 4 C28 N26 H13 H14 CONECT C28 4 C27 O29 H15 H16 CONECT C30 4 C31 O29 H17 H18 CONECT C31 4 C30 N26 H19 H20 CONECT F32 1 C13 CONECT N04 2 C03 N05 CONECT N05 2 C06 N04 CONECT N26 3 C24 C27 C31 CONECT O02 2 C01 C03 CONECT O29 2 C28 C30 CONECT O34 2 C09 H21 CONECT CL1 1 C11 CONECT H1 1 C12 CONECT H2 1 C15 CONECT H3 1 C18 CONECT H4 1 C22 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C07 CONECT H9 1 C08 CONECT H10 1 C09 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C30 CONECT H18 1 C30 CONECT H19 1 C31 CONECT H20 1 C31 CONECT H21 1 O34 END HET 1IX 55 HETSYN 1IX Nedisertib HETNAM 1IX (~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquin HETNAM 2 1IX azolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol FORMUL 1IX C24 H21 Cl F N5 O3 RESIDUE 1IY 51 CONECT C10 3 N11 N15 S16 CONECT C13 3 C26 C12 C14 CONECT C17 4 S16 H1 H2 H3 CONECT C20 4 C19 N21 H4 H5 CONECT C22 4 N21 H6 H7 H8 CONECT C26 3 C13 C25 H9 CONECT C01 3 C02 C06 H10 CONECT C02 3 C01 C03 C14 CONECT C03 3 C02 C04 H11 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 C06 N09 CONECT C06 3 C01 C05 H12 CONECT C07 3 C04 C08 H13 CONECT C08 3 C07 N09 H14 CONECT C12 3 C13 N11 N24 CONECT C14 3 C13 C02 N15 CONECT C18 4 C19 N09 H15 H16 CONECT C19 4 C20 C18 H17 H18 CONECT C23 4 N21 H19 H20 H21 CONECT C25 3 C26 N24 H22 CONECT N09 3 C05 C08 C18 CONECT N11 2 C10 C12 CONECT N15 2 C10 C14 CONECT N21 3 C20 C22 C23 CONECT N24 3 C12 C25 H23 CONECT O27 1 S16 CONECT O28 1 S16 CONECT S16 4 C10 C17 O27 O28 CONECT H1 1 C17 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C26 CONECT H10 1 C01 CONECT H11 1 C03 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 C08 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 N24 END HET 1IY 51 HETNAM 1IY N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]py HETNAM 2 1IY rimidin-4-yl)indol-1-yl]propan-1-amine FORMUL 1IY C20 H23 N5 O2 S RESIDUE 1IZ 55 CONECT C10 3 C11 C9 H38 CONECT C11 3 C10 C12 H39 CONECT C15 3 C16 C7 H42 CONECT C16 3 C15 C17 O20 CONECT C17 3 C16 C18 H43 CONECT C18 3 C17 C19 H44 CONECT C19 3 C18 C7 H45 CONECT C21 4 O20 F22 F23 F24 CONECT C25 4 C26 C2 C30 H46 CONECT C26 4 C25 C27 C1 H47 CONECT C27 4 C26 C28 H48 H49 CONECT C28 4 C27 C29 H50 H51 CONECT C1 4 C26 C4 H31 H32 CONECT C2 4 C25 N3 H33 H34 CONECT N3 3 C2 C5 H35 CONECT C4 4 C1 O8 H37 H36 CONECT C5 3 N3 O6 C7 CONECT O6 1 C5 CONECT C7 3 C15 C19 C5 CONECT O8 2 C4 C9 CONECT C9 3 C10 O8 C14 CONECT C12 3 C11 N13 H40 CONECT N13 2 C12 C14 CONECT C14 3 C9 N13 H41 CONECT O20 2 C16 C21 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT C29 4 C28 C30 H53 H52 CONECT C30 4 C25 C29 H55 H54 CONECT H38 1 C10 CONECT H39 1 C11 CONECT H42 1 C15 CONECT H43 1 C17 CONECT H44 1 C18 CONECT H45 1 C19 CONECT H46 1 C25 CONECT H47 1 C26 CONECT H48 1 C27 CONECT H49 1 C27 CONECT H50 1 C28 CONECT H51 1 C28 CONECT H31 1 C1 CONECT H32 1 C1 CONECT H33 1 C2 CONECT H34 1 C2 CONECT H35 1 N3 CONECT H37 1 C4 CONECT H36 1 C4 CONECT H40 1 C12 CONECT H41 1 C14 CONECT H53 1 C29 CONECT H52 1 C29 CONECT H55 1 C30 CONECT H54 1 C30 END HET 1IZ 55 HETNAM 1IZ N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]me HETNAM 2 1IZ thyl}-3-(trifluoromethoxy)benzamide FORMUL 1IZ C22 H25 F3 N2 O3 RESIDUE 1J0 57 CONECT C13 4 C14 C15 O01 C19 CONECT C14 4 C13 C16 O02 C20 CONECT C15 4 C13 C17 H1 H2 CONECT C16 3 C14 C18 C23 CONECT O01 2 C13 H3 CONECT O02 2 C14 H4 CONECT O03 2 C19 H5 CONECT O04 2 C20 H6 CONECT O05 2 C23 H7 CONECT O06 2 C32 C35 CONECT O07 1 C27 CONECT O08 1 C28 CONECT O09 1 C32 CONECT O10 1 C33 CONECT O11 1 C34 CONECT O12 2 C36 C39 CONECT C17 4 C15 C18 H8 H9 CONECT C18 3 C16 C17 C24 CONECT C19 3 C13 O03 C21 CONECT C20 3 C14 O04 C22 CONECT C21 3 C19 C22 C27 CONECT C22 3 C20 C21 C28 CONECT C23 3 C16 O05 C25 CONECT C24 3 C18 C26 H12 CONECT C25 3 C23 C26 C32 CONECT C26 3 C24 C25 C31 CONECT C27 3 O07 C21 C30 CONECT C28 3 O08 C22 C29 CONECT C29 3 C28 C30 C33 CONECT C30 3 C27 C29 C34 CONECT C31 3 C26 C35 H13 CONECT C32 3 O06 O09 C25 CONECT C33 3 O10 C29 C36 CONECT C34 3 O11 C30 C37 CONECT C35 3 O06 C31 C38 CONECT C36 3 O12 C33 C37 CONECT C37 3 C34 C36 H14 CONECT C38 4 C35 H15 H16 H17 CONECT C39 4 O12 H18 H19 H20 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 O01 CONECT H4 1 O02 CONECT H5 1 O03 CONECT H6 1 O04 CONECT H7 1 O05 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H12 1 C24 CONECT H13 1 C31 CONECT H14 1 C37 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 C38 CONECT H18 1 C39 CONECT H19 1 C39 CONECT H20 1 C39 END HET 1J0 57 HETSYN 1J0 135469160 HETNAM 1J0 Collinone FORMUL 1J0 C27 H18 O12 RESIDUE 1J1 36 CONECT C4 4 C5 C3 H1 H2 CONECT C5 4 C4 C6 H3 H4 CONECT C6 4 C5 N7 H5 H6 CONECT C10 3 N7 O16 C11 CONECT C13 4 C12 C14 H7 H8 CONECT O8 1 C1 CONECT C1 3 O8 O9 C2 CONECT O9 2 C1 H9 CONECT C2 4 C1 N18 C3 H10 CONECT N18 3 C2 H11 H12 CONECT C3 4 C4 C2 H14 H15 CONECT N7 3 C6 C10 H16 CONECT O16 1 C10 CONECT C11 4 C10 C12 N17 H17 CONECT C12 4 C13 C11 H18 H19 CONECT C14 3 C13 N17 H20 CONECT N17 2 C11 C14 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 O9 CONECT H10 1 C2 CONECT H11 1 N18 CONECT H12 1 N18 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 N7 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C14 END HET 1J1 36 HETSYN 1J1 pyrroline-carboxy-lysine; PCL HETNAM 1J1 N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine FORMUL 1J1 C11 H19 N3 O3 RESIDUE 1J2 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N17 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N7 CONECT C5 3 C4 C6 H1 CONECT C6 3 N1 C5 H2 CONECT N7 3 C4 C9 C11 CONECT C8 3 C9 C10 H3 CONECT C9 3 N7 C8 H4 CONECT C10 3 C8 C11 C15 CONECT C11 3 N7 C10 C12 CONECT C12 3 C11 C13 H5 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 N16 CONECT N16 3 C15 C25 C29 CONECT N17 3 C2 C18 H8 CONECT C18 4 N17 C19 C23 H9 CONECT C19 4 C18 C20 H10 H11 CONECT C20 4 C19 C21 H12 H13 CONECT C21 4 C20 C22 O24 H14 CONECT C22 4 C21 C23 H15 H16 CONECT C23 4 C18 C22 H17 H18 CONECT O24 2 C21 H19 CONECT C25 4 N16 C26 H20 H21 CONECT C26 4 C25 C27 H22 H23 CONECT C27 4 C26 C28 S30 H24 CONECT C28 4 C27 C29 H25 H26 CONECT C29 4 N16 C28 H27 H28 CONECT S30 4 C27 O31 O32 C33 CONECT O31 1 S30 CONECT O32 1 S30 CONECT C33 4 S30 H29 H30 H31 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 N17 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 O24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 END HET 1J2 64 HETNAM 1J2 trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-in HETNAM 2 1J2 dol-1-yl}pyrimidin-2-yl)amino]cyclohexanol FORMUL 1J2 C24 H31 N5 O3 S1 RESIDUE 1J3 77 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C31 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 N9 CONECT N9 3 C8 C10 H7 CONECT C10 3 N9 N11 N28 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H8 CONECT C13 3 C12 N14 C27 CONECT N14 3 C13 C15 C16 CONECT C15 4 N14 H9 H10 H11 CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 4 C16 F19 C20 C29 CONECT F19 1 C18 CONECT C20 4 C18 N21 H12 H13 CONECT N21 3 C20 C22 C27 CONECT C22 4 N21 C23 C26 H14 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C22 C25 H21 H22 CONECT C27 3 C13 N21 N28 CONECT N28 2 C10 C27 CONECT C29 3 C18 C30 H23 CONECT C30 3 C29 H24 H25 CONECT C31 3 C5 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 N34 H26 CONECT N34 3 N33 C35 C40 CONECT C35 4 N34 C36 H27 H28 CONECT C36 4 C35 N37 H29 H30 CONECT N37 3 C36 C38 C39 CONECT C38 4 N37 H32 H33 H34 CONECT C39 4 N37 C40 H35 H36 CONECT C40 4 N34 C39 H37 H38 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 N9 CONECT H8 1 C12 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C22 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 N33 CONECT H27 1 C35 CONECT H28 1 C35 CONECT H29 1 C36 CONECT H30 1 C36 CONECT H32 1 C38 CONECT H33 1 C38 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C39 CONECT H37 1 C40 CONECT H38 1 C40 END HET 1J3 77 HETNAM 1J3 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-ox HETNAM 2 1J3 o-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2- HETNAM 3 1J3 yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide FORMUL 1J3 C28 H37 F1 N8 O3 RESIDUE 1J4 74 CONECT O7 1 C6 CONECT C6 3 O7 N8 C5 CONECT N8 3 C6 C9 H1 CONECT C9 4 N8 C10 C15 H2 CONECT C10 4 C9 C11 H3 H4 CONECT C11 4 C10 N12 H5 H6 CONECT N12 3 C11 C13 C14 CONECT C13 4 N12 H8 H9 H10 CONECT C14 4 N12 C15 H11 H12 CONECT C15 4 C9 C14 H13 H14 CONECT C5 3 C6 C4 C16 CONECT C4 3 C5 C3 H15 CONECT C3 3 C4 O2 C19 CONECT O2 2 C3 C1 CONECT C1 4 O2 H16 H17 H18 CONECT C16 3 C5 F17 C18 CONECT F17 1 C16 CONECT C18 3 C16 C19 H19 CONECT C19 3 C3 C18 N20 CONECT N20 3 C19 C21 H20 CONECT C21 3 N20 N22 N40 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H21 CONECT C24 3 C23 N25 C39 CONECT N25 3 C24 C26 C27 CONECT C26 4 N25 H22 H23 H24 CONECT C27 3 N25 O28 C29 CONECT O28 1 C27 CONECT N40 2 C21 C39 CONECT C39 3 C24 N40 N33 CONECT N33 3 C39 C32 C34 CONECT C32 4 N33 C29 H25 H26 CONECT C29 4 C27 C32 F30 F31 CONECT F30 1 C29 CONECT F31 1 C29 CONECT C34 4 N33 C35 C38 H27 CONECT C35 4 C34 C36 H28 H29 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 C36 C38 H32 H33 CONECT C38 4 C34 C37 H34 H35 CONECT H1 1 N8 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C4 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C18 CONECT H20 1 N20 CONECT H21 1 C23 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C38 END HET 1J4 74 HETNAM 1J4 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-t HETNAM 2 1J4 etrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2 HETNAM 3 1J4 -fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide FORMUL 1J4 C27 H34 F3 N7 O3 RESIDUE 1J5 42 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 2 C22 N27 CONECT N27 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H7 1 N16 END HET 1J5 42 HETNAM 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2 HETNAM 2 1J5 ,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile FORMUL 1J5 C17 H19 N5 O1 RESIDUE 1J6 45 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C5 H4 CONECT O4 2 C2 H5 CONECT C5 3 C2 N6 N9 CONECT N6 3 C5 C7 C18 CONECT C7 3 N6 C8 C13 CONECT C8 3 C7 N9 C10 CONECT N9 2 C5 C8 CONECT C10 3 C8 N11 H6 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 N16 CONECT C13 3 C7 C12 C14 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 N16 H9 CONECT N16 3 C12 C15 H7 CONECT C18 4 N6 C20 C25 H10 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 C24 C26 H15 CONECT C24 4 C22 C25 H16 H17 CONECT C25 4 C18 C24 H18 H19 CONECT C26 4 C22 C27 H20 H21 CONECT C27 2 C26 N28 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 O4 CONECT H6 1 C10 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H7 1 N16 END HET 1J6 45 HETNAM 1J6 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[ HETNAM 2 1J6 2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile FORMUL 1J6 C18 H21 N5 O1 RESIDUE 1J9 51 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 CL2 CONECT C5 3 C4 C6 N1 CONECT C6 3 C1 C5 H4 CONECT N1 3 C5 C7 N2 CONECT C7 3 N1 C8 N4 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N2 H5 CONECT N2 2 N1 C9 CONECT C10 3 C8 N3 O1 CONECT N3 2 C10 C11 CONECT C11 3 N3 N4 H6 CONECT N4 2 C7 C11 CONECT O1 2 C10 C12 CONECT C12 4 O1 C13 C16 H7 CONECT C13 4 C12 O2 H8 H9 CONECT O2 2 C13 C14 CONECT C14 4 O2 C15 H10 H11 CONECT C15 4 C14 O3 H12 H13 CONECT O3 2 C15 H14 CONECT C16 3 C12 O4 N5 CONECT O4 1 C16 CONECT N5 3 C16 C17 H15 CONECT C17 3 N5 C18 N6 CONECT C18 3 C17 C19 H16 CONECT C19 3 C18 C20 H17 CONECT C20 3 C19 C21 CL1 CONECT C21 3 C20 N6 H18 CONECT N6 2 C17 C21 CONECT CL1 1 C20 CONECT CL2 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 O3 CONECT H15 1 N5 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C21 END HET 1J9 51 HETNAM 1J9 (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin HETNAM 2 1J9 -4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy) HETNAM 3 1J9 propanamide FORMUL 1J9 C21 H18 Cl2 N6 O4 RESIDUE 1JA 21 CONECT C01 4 C02 C05 H012 H011 CONECT C02 3 C01 C03 N01 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C06 C08 CONECT C05 4 C01 H052 H051 H053 CONECT C06 3 C04 C07 H061 CONECT C07 3 C06 N01 H071 CONECT C08 3 C04 N02 S01 CONECT N01 2 C02 C07 CONECT N02 2 C08 H1 CONECT S01 2 C08 H013 CONECT H012 1 C01 CONECT H011 1 C01 CONECT H031 1 C03 CONECT H052 1 C05 CONECT H051 1 C05 CONECT H053 1 C05 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H1 1 N02 CONECT H013 1 S01 END HET 1JA 21 HETNAM 1JA 2-ethylpyridine-4-carboximidothioic acid FORMUL 1JA C8 H10 N2 S RESIDUE 1JB 61 CONECT N1 3 C6 C1X C2 CONECT N3 3 C4 C2 H1 CONECT C4 3 N3 C5 O4 CONECT C5 3 C4 C6 C5M CONECT C6 3 N1 C5 H2 CONECT O1B 1 PB CONECT PB 4 O1B O2B O3B O3A CONECT O2B 2 PB H3 CONECT O3B 2 PB C1Q CONECT C1Q 4 O3B O5Q C2Q H4 CONECT O5Q 2 C1Q C5Q CONECT C5Q 4 O5Q C6Q C4Q H5 CONECT C6Q 4 C5Q H6 H7 H8 CONECT C4Q 4 C5Q O4Q C3Q H9 CONECT O4Q 2 C4Q H10 CONECT C3Q 4 C4Q O3Q C2Q H11 CONECT O3Q 2 C3Q H12 CONECT C2Q 4 C1Q C3Q O2Q H13 CONECT O2Q 2 C2Q H14 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5X CONECT O1A 2 PA H15 CONECT O2A 1 PA CONECT O5X 2 PA C5X CONECT C5X 4 O5X C4X H16 H17 CONECT C4X 4 C5X O4X C3X H18 CONECT O4X 2 C4X C1X CONECT C3X 4 C4X O3X C2X H19 CONECT O3X 2 C3X H20 CONECT C2X 4 C3X C1X H21 H22 CONECT C1X 4 N1 O4X C2X H23 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C5M 4 C5 H24 H25 H26 CONECT O4 1 C4 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 O2B CONECT H4 1 C1Q CONECT H5 1 C5Q CONECT H6 1 C6Q CONECT H7 1 C6Q CONECT H8 1 C6Q CONECT H9 1 C4Q CONECT H10 1 O4Q CONECT H11 1 C3Q CONECT H12 1 O3Q CONECT H13 1 C2Q CONECT H14 1 O2Q CONECT H15 1 O1A CONECT H16 1 C5X CONECT H17 1 C5X CONECT H18 1 C4X CONECT H19 1 C3X CONECT H20 1 O3X CONECT H21 1 C2X CONECT H22 1 C2X CONECT H23 1 C1X CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M END HET 1JB 61 HETSYN 1JB dTDP-fucose HETNAM 1JB [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidi HETNAM 2 1JB n-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phospho HETNAM 3 1JB ryl] [(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxa HETNAM 4 1JB n-2-yl] hydrogen phosphate FORMUL 1JB C16 H26 N2 O15 P2 RESIDUE 1JC 67 CONECT C 3 C1 C4 C18 CONECT C1 3 C N H1 CONECT N 2 C1 C2 CONECT C2 3 N C3 C5 CONECT C3 3 C2 C4 C9 CONECT C4 3 C C3 H2 CONECT C5 3 C2 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 C13 CONECT C9 3 C3 C8 O CONECT C10 3 C7 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H7 CONECT C14 4 C12 S H8 H9 CONECT S 4 C14 N15 O16 O17 CONECT N15 3 S C23 H10 CONECT O 1 C9 CONECT O16 1 S CONECT O17 1 S CONECT C18 3 C C19 C22 CONECT C19 3 C18 N20 H11 CONECT N20 3 C19 N21 C30 CONECT N21 2 N20 C22 CONECT C22 3 C18 N21 H12 CONECT C23 4 N15 C24 H13 H14 CONECT C24 3 C23 N25 C29 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H15 CONECT C27 3 C26 C28 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C24 C28 H18 CONECT C30 4 N20 C31 C35 H19 CONECT C31 4 C30 C32 H20 H21 CONECT C32 4 C31 N33 H22 H23 CONECT N33 3 C32 C34 H24 CONECT C34 4 N33 C35 H26 H27 CONECT C35 4 C30 C34 H28 H29 CONECT H1 1 C1 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 N15 CONECT H11 1 C19 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 N33 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 END HET 1JC 67 HETNAM 1JC 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benz HETNAM 2 1JC o[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmet HETNAM 3 1JC hyl)methanesulfonamide FORMUL 1JC C29 H28 N6 O3 S1 RESIDUE 1JD 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 C5 H5 CONECT C5 3 C4 N1 N2 CONECT N1 2 C5 C6 CONECT C6 3 C2 N1 H6 CONECT N2 3 C5 C7 H7 CONECT C7 3 N2 O1 C8 CONECT O1 1 C7 CONECT C8 4 C7 C9 O3 H8 CONECT C9 4 C8 O2 H9 H10 CONECT O2 2 C9 C10 CONECT C10 4 O2 C11 C12 H11 CONECT C11 4 C10 H12 H13 H14 CONECT C12 4 C10 H15 H16 H17 CONECT O3 2 C8 C13 CONECT C13 3 O3 C14 N6 CONECT C14 3 C13 C15 C16 CONECT C15 3 C14 N3 H18 CONECT N3 2 C15 N4 CONECT N4 3 N3 C16 C18 CONECT C16 3 C14 N4 N5 CONECT N5 2 C16 C17 CONECT C17 3 N5 N6 H19 CONECT N6 2 C13 C17 CONECT C18 3 N4 C19 N7 CONECT C19 3 C18 C20 CL1 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 N7 H22 CONECT N7 2 C18 C22 CONECT CL1 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 N2 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C15 CONECT H19 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 1JD 55 HETNAM 1JD (2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyr HETNAM 2 1JD imidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-y HETNAM 3 1JD loxy)propanamide FORMUL 1JD C22 H22 Cl1 N7 O3 RESIDUE 1JE 39 CONECT C1 3 C2 C6 N7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 CL2 CONECT C6 3 C1 C5 C9 CONECT N7 3 C1 C8 H3 CONECT C8 3 N7 C9 C10 CONECT C9 3 C6 C8 C13 CONECT C10 4 C8 O11 C16 C20 CONECT O11 2 C10 C12 CONECT C12 4 O11 C13 H4 H5 CONECT C13 4 C9 C12 H6 H7 CONECT CL1 1 C2 CONECT CL2 1 C5 CONECT C16 4 C10 C17 H8 H9 CONECT C17 3 C16 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H10 CONECT C20 4 C10 C21 H11 H12 CONECT C21 4 C20 C22 H13 H14 CONECT C22 4 C21 H15 H16 H17 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 N7 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 O19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C22 END HET 1JE 39 HETNAM 1JE [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3, HETNAM 2 1JE 4-b]indol-1-yl]acetic acid FORMUL 1JE C16 H17 Cl2 N1 O3 RESIDUE 1JF 30 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 CL2 CONECT C5 3 C4 C6 CL3 CONECT C6 3 C1 C5 H2 CONECT S7 4 C1 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 CL4 CONECT C16 3 C11 C15 H6 CONECT CL1 1 C2 CONECT CL2 1 C4 CONECT CL3 1 C5 CONECT C20 3 C12 O21 O22 CONECT O21 2 C20 H7 CONECT O22 1 C20 CONECT CL4 1 C15 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 O21 END HET 1JF 30 HETNAM 1JF 4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benz HETNAM 2 1JF oic acid FORMUL 1JF C13 H7 Cl4 N1 O4 S1 RESIDUE 1JG 27 CONECT BR1 1 C3 CONECT S2 2 C3 C6 CONECT C3 3 BR1 S2 C4 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 S2 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 CL1 CONECT C16 3 C11 C15 H6 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H7 CONECT O19 1 C17 CONECT CL1 1 C15 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C16 CONECT H7 1 O18 END HET 1JG 27 HETNAM 1JG 2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzo HETNAM 2 1JG ic acid FORMUL 1JG C11 H7 Br1 Cl1 N1 O4 S2 RESIDUE 1JH 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H9 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C21 C25 H14 CONECT C28 4 C3 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 O19 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 END HET 1JH 44 HETNAM 1JH 2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic ac HETNAM 2 1JH id FORMUL 1JH C20 H17 N1 O5 S1 RESIDUE 1JI 55 CONECT C10 3 C4 O11 N12 CONECT C13 3 C18 C19 C14 CONECT C16 3 C17 N15 H39 CONECT C17 3 C16 C18 O8 CONECT C18 3 C13 C17 H40 CONECT C19 3 C13 C20 H41 CONECT C20 3 C19 N21 H42 CONECT C22 4 C23 C26 N12 H44 CONECT C23 4 C22 N24 H45 H46 CONECT C25 4 C26 N24 H49 H48 CONECT C26 4 C22 C25 C27 H50 CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 H51 CONECT C1 3 C2 C6 CL9 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H33 CONECT C4 3 C10 C3 C5 CONECT C5 3 C4 C6 H34 CONECT C6 3 C1 C5 H35 CONECT C7 4 C2 O8 H36 H37 CONECT O8 2 C17 C7 CONECT CL9 1 C1 CONECT O11 1 C10 CONECT N12 3 C10 C22 H38 CONECT C14 3 C13 N15 N21 CONECT N15 2 C16 C14 CONECT N21 3 C20 C14 H43 CONECT N24 3 C23 C25 H47 CONECT C29 3 C28 C30 H52 CONECT C30 3 C29 C31 H53 CONECT C31 3 C30 C32 H54 CONECT C32 3 C27 C31 H55 CONECT H39 1 C16 CONECT H40 1 C18 CONECT H41 1 C19 CONECT H42 1 C20 CONECT H44 1 C22 CONECT H45 1 C23 CONECT H46 1 C23 CONECT H49 1 C25 CONECT H48 1 C25 CONECT H50 1 C26 CONECT H51 1 C28 CONECT H33 1 C3 CONECT H34 1 C5 CONECT H35 1 C6 CONECT H36 1 C7 CONECT H37 1 C7 CONECT H38 1 N12 CONECT H43 1 N21 CONECT H47 1 N24 CONECT H52 1 C29 CONECT H53 1 C30 CONECT H54 1 C31 CONECT H55 1 C32 END HET 1JI 55 HETNAM 1JI 4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-py HETNAM 2 1JI rrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide FORMUL 1JI C25 H23 Cl N4 O2 RESIDUE 1JJ 17 CONECT C1 4 C2 P1 O3 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 H4 H5 H6 CONECT O1 2 P1 H7 CONECT O2 1 P1 CONECT P1 4 C1 O1 O2 O4 CONECT O3 2 C1 H8 CONECT O4 2 P1 H9 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O1 CONECT H8 1 O3 CONECT H9 1 O4 END HET 1JJ 17 HETNAM 1JJ [(1S)-1-hydroxypropyl]phosphonic acid FORMUL 1JJ C3 H9 O4 P1 RESIDUE 1JK 30 CONECT OAC 1 CBN CONECT CAJ 3 CAO CAP HAJ CONECT CAO 3 CAJ CAU HAO CONECT CAP 3 CAJ CAV HAP CONECT CAU 3 CAO CBT HAU CONECT CAV 3 CAP CBT HAV CONECT CBA 3 CBS CBU HBAA CONECT CBC 4 CBS CBV HBC HBCA CONECT CBF 4 CBV HBF HBFA H2 CONECT NBG 2 OBK CBU CONECT OBK 2 NBG CBS CONECT CBN 3 OAC CBV OXT CONECT CBS 3 CBA CBC OBK CONECT CBT 3 CAU CAV CBU CONECT CBU 3 CBA NBG CBT CONECT CBV 4 CBC CBF CBN HBV CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HBAA 1 CBA CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBV 1 CBV CONECT OXT 2 CBN HXT CONECT HXT 1 OXT CONECT H2 1 CBF END HET 1JK 30 HETNAM 1JK (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci HETNAM 2 1JK d FORMUL 1JK C13 H13 N1 O3 RESIDUE 1JL 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C27 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 O20 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H9 CONECT O19 1 C17 CONECT O20 2 C15 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 H12 CONECT C25 3 C24 C26 H13 CONECT C26 3 C21 C25 H14 CONECT C27 4 C3 H15 H16 H17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C16 CONECT H9 1 O18 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C27 END HET 1JL 44 HETNAM 1JL 2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic ac HETNAM 2 1JL id FORMUL 1JL C20 H17 N1 O5 S1 RESIDUE 1JM 29 CONECT CAA 4 N H1 H4 H3 CONECT N 3 CAA CA H CONECT CA 4 N C CB HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 4 CA CG H10 H11 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H12 CONECT CE1 3 CD1 CZ H13 CONECT CZ 3 CE1 CAL CE2 CONECT CAL 3 CZ OAB OAD CONECT OAB 2 CAL H14 CONECT OAD 1 CAL CONECT CE2 3 CZ CD2 H15 CONECT CD2 3 CG CE2 H16 CONECT H1 1 CAA CONECT H4 1 CAA CONECT H3 1 CAA CONECT H 1 N CONECT HA 1 CA CONECT H10 1 CB CONECT H11 1 CB CONECT H12 1 CD1 CONECT H13 1 CE1 CONECT H14 1 OAB CONECT H15 1 CE2 CONECT H16 1 CD2 CONECT O 1 C CONECT HXT 1 OXT END HET 1JM 29 HETNAM 1JM 4-carboxy-N-methyl-D-phenylalanine FORMUL 1JM C11 H13 N O4 RESIDUE 1JN 42 CONECT C4 3 C8 C3 H1 CONECT C5 3 C6 C7 C3 CONECT C6 4 C5 H2 H3 H4 CONECT C7 3 C5 C9 H5 CONECT C8 3 C4 C9 H6 CONECT C10 3 C13 N11 C14 CONECT C13 3 C10 C20 N21 CONECT C15 4 C17 C16 H7 H8 CONECT C17 4 C15 C19 H9 H10 CONECT C20 3 C13 C19 H11 CONECT C22 4 C9 N21 H12 H13 CONECT C1 4 O2 H14 H15 H16 CONECT O2 2 C1 C3 CONECT C3 3 C4 C5 O2 CONECT C9 3 C7 C8 C22 CONECT N11 2 C10 C12 CONECT C12 3 N11 N21 H17 CONECT C14 3 C10 C18 H18 CONECT C16 4 C15 C18 H19 H20 CONECT C18 3 C14 C16 C19 CONECT C19 3 C17 C20 C18 CONECT N21 3 C13 C22 C12 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C16 END HET 1JN 42 HETNAM 1JN 1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5 HETNAM 2 1JN ,6-d]imidazole FORMUL 1JN C19 H20 N2 O1 RESIDUE 1JO 59 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CBD H10 CONECT CBD 4 NE2 CBA CAT H11 CONECT CBA 3 CBD OAE NAU CONECT OAE 1 CBA CONECT NAU 3 CBA CAQ H12 CONECT CAQ 4 NAU CAX H13 H14 CONECT CAX 3 CAQ OAF OAB CONECT OAF 1 CAX CONECT OAB 2 CAX H15 CONECT CAT 4 CBD SAW H16 H17 CONECT SAW 2 CAT CAO CONECT CAO 4 SAW CAM H18 H19 CONECT CAM 4 CAO CAN H20 H21 CONECT CAN 4 CAM CAR H22 H23 CONECT CAR 4 CAN CBB H24 H25 CONECT CBB 3 CAR CAK CAL CONECT CAK 3 CBB CAI H26 CONECT CAI 3 CAK CAH H27 CONECT CAH 3 CAI CAJ H28 CONECT CAJ 3 CAH CAL H29 CONECT CAL 3 CBB CAJ H30 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 NE2 CONECT H11 1 CBD CONECT H12 1 NAU CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 OAB CONECT H16 1 CAT CONECT H17 1 CAT CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAM CONECT H21 1 CAM CONECT H22 1 CAN CONECT H23 1 CAN CONECT H24 1 CAR CONECT H25 1 CAR CONECT H26 1 CAK CONECT H27 1 CAI CONECT H28 1 CAH CONECT H29 1 CAJ CONECT H30 1 CAL END HET 1JO 59 HETNAM 1JO D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine FORMUL 1JO C20 H29 N3 O6 S1 RESIDUE 1JP 58 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD CBE H10 CONECT CBE 4 NE2 CBA CAT H11 CONECT CBA 3 CBE OAE NAU CONECT OAE 1 CBA CONECT NAU 2 CBA CAO CONECT CAO 3 NAU CAX H12 CONECT CAX 3 CAO OAF OAB CONECT OAF 2 CAX H13 CONECT OAB 1 CAX CONECT CAT 4 CBE S1 H14 H15 CONECT S1 2 CAT CAS CONECT CAS 4 S1 CBD H16 H17 CONECT CBD 4 CAS OAH CAR H18 CONECT OAH 2 CBD H19 CONECT CAR 4 CBD CAP H20 H21 CONECT CAP 4 CAR CBB H22 H23 CONECT CBB 3 CAP CAL CAM CONECT CAL 3 CBB CAJ H24 CONECT CAJ 3 CAL CAI H25 CONECT CAI 3 CAJ CAK H26 CONECT CAK 3 CAI CAM H27 CONECT CAM 3 CBB CAK H28 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 NE2 CONECT H11 1 CBE CONECT H12 1 CAO CONECT H13 1 OAF CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CBD CONECT H19 1 OAH CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAL CONECT H25 1 CAJ CONECT H26 1 CAI CONECT H27 1 CAK CONECT H28 1 CAM END HET 1JP 58 HETNAM 1JP D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-h HETNAM 2 1JP ydroxy-4-phenylbutyl]-L-cysteinamide FORMUL 1JP C20 H27 N3 O7 S1 RESIDUE 1JQ 30 CONECT CBC 4 CBS CBV HBC1 HBC2 CONECT CBS 3 CBC CBA OBK CONECT CBA 3 CBS CBU HBA CONECT OBK 2 CBS NBG CONECT NBG 2 OBK CBU CONECT CBU 3 CBA NBG CBT CONECT CBT 3 CBU CAU CAV CONECT CAU 3 CBT CAO HAU CONECT CAO 3 CAU CAJ HAO CONECT CAJ 3 CAO CAP HAJ CONECT CAP 3 CAJ CAV HAP CONECT CAV 3 CBT CAP HAV CONECT CBF 4 CBV HBF1 HBF2 HBF3 CONECT CBV 4 CBC CBF CBN HBV CONECT CBN 3 CBV OAC OX0 CONECT OAC 1 CBN CONECT OX0 2 CBN HX0 CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBV 1 CBV CONECT HBA 1 CBA CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAO 1 CAO CONECT HAJ 1 CAJ CONECT HAP 1 CAP CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HBF3 1 CBF CONECT HX0 1 OX0 END HET 1JQ 30 HETNAM 1JQ (2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic aci HETNAM 2 1JQ d FORMUL 1JQ C13 H13 N1 O3 RESIDUE 1JR 33 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C8 H4 CONECT C5 3 C2 C10 H5 CONECT C6 3 C3 C10 H6 CONECT C7 3 C4 C11 H7 CONECT C8 3 C4 N17 H8 CONECT C9 3 C11 N17 H9 CONECT C10 3 C5 C6 C13 CONECT C11 3 C7 C9 C16 CONECT C12 3 C13 C14 C16 CONECT C13 3 C10 C12 N18 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 N20 O21 CONECT C16 4 C11 C12 N20 H10 CONECT N17 2 C8 C9 CONECT N18 3 C13 N19 H11 CONECT N19 2 C14 N18 CONECT N20 3 C15 C16 H12 CONECT O21 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C16 CONECT H11 1 N18 CONECT H12 1 N20 END HET 1JR 33 HETNAM 1JR (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c HETNAM 2 1JR ]pyrazol-6(2H)-one FORMUL 1JR C16 H12 N4 O1 RESIDUE 1JS 56 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 2 C8 C4 CONECT C8 2 C7 C9 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H6 CONECT C14 3 C9 C13 H7 CONECT C15 3 C12 O16 N17 CONECT C20 4 C21 C18 H8 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 3 C21 O23 N24 CONECT C27 4 O28 C26 H12 H13 CONECT O28 2 C27 H14 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H15 CONECT C6 3 C1 C5 H16 CONECT O16 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 C20 N17 C29 H18 CONECT O23 1 C22 CONECT N24 3 C22 C25 H19 CONECT C25 4 N24 C26 H20 H21 CONECT C26 4 C27 C25 H22 H23 CONECT C29 3 C18 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 O32 H24 CONECT O32 2 N31 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 O28 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 N17 CONECT H18 1 C18 CONECT H19 1 N24 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 N31 CONECT H25 1 O32 END HET 1JS 56 HETNAM 1JS N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethy HETNAM 2 1JS nyl)benzoyl]-L-glutamamide FORMUL 1JS C23 H25 N3 O5 RESIDUE 1JT 45 CONECT C1 3 C2 C3 C20 CONECT C2 3 C1 C4 C17 CONECT C3 3 C1 C6 H1 CONECT C4 3 C2 C5 H2 CONECT C5 3 C4 C6 N9 CONECT C6 3 C3 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 N9 H3 CONECT N9 3 C5 C8 C10 CONECT C10 4 N9 C11 H4 H5 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C23 CONECT C14 3 C13 C15 O21 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 4 C2 C18 H9 H10 CONECT C18 4 C17 C19 H11 H12 CONECT C19 4 C18 C20 H13 H14 CONECT C20 4 C1 C19 H15 H16 CONECT O21 2 C14 C22 CONECT C22 4 O21 H17 H18 H19 CONECT C23 4 C13 H20 H21 H22 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 END HET 1JT 45 HETNAM 1JT 1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naph HETNAM 2 1JT tho[2,3-d]imidazole FORMUL 1JT C20 H22 N2 O1 RESIDUE 1JU 41 CONECT C1 4 C2 N12 H1 H2 CONECT C2 3 C1 C16 C17 CONECT C3 4 C4 C5 H3 H4 CONECT C4 3 C3 C8 C10 CONECT C5 4 C3 C6 H5 H6 CONECT C6 4 C5 C7 H7 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 3 C4 C7 C9 CONECT C9 3 C8 C11 H11 CONECT C10 3 C4 C14 H12 CONECT C11 3 C9 N12 C14 CONECT N12 3 C1 C11 C13 CONECT C13 3 N12 N15 H13 CONECT C14 3 C10 C11 N15 CONECT N15 2 C13 C14 CONECT C16 3 C2 C23 H14 CONECT C17 3 C2 C22 H15 CONECT O18 2 C19 C20 CONECT C19 3 O18 C22 C23 CONECT C20 4 O18 O21 H16 H18 CONECT O21 2 C20 C22 CONECT C22 3 C17 C19 O21 CONECT C23 3 C16 C19 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C20 CONECT H17 1 C23 CONECT H18 1 C20 END HET 1JU 41 HETNAM 1JU 1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-na HETNAM 2 1JU phtho[2,3-d]imidazole FORMUL 1JU C19 H18 N2 O2 RESIDUE 1JV 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 O4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT O4 2 C2 H7 CONECT C5 4 C2 N6 H8 H9 CONECT N6 3 C5 C7 N10 CONECT C7 3 N6 C8 H10 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N10 H11 CONECT N10 2 N6 C9 CONECT C11 3 C8 C12 C34 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 O16 C34 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H14 H15 CONECT C18 4 C17 C19 H16 H17 CONECT C19 3 C18 C20 S23 CONECT C20 3 C14 C19 N21 CONECT N21 2 C20 C22 CONECT C22 3 N21 S23 C24 CONECT S23 2 C19 C22 CONECT C24 3 C22 N25 N28 CONECT N25 2 C24 C26 CONECT C26 3 N25 N27 H18 CONECT N27 2 C26 N28 CONECT N28 3 C24 N27 C29 CONECT C29 4 N28 C30 H19 H20 CONECT C30 4 C29 F31 F32 F33 CONECT F31 1 C30 CONECT F32 1 C30 CONECT F33 1 C30 CONECT C34 3 C11 C15 H21 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 O4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C26 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C34 END HET 1JV 55 HETNAM 1JV 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-tri HETNAM 2 1JV azol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol HETNAM 3 1JV -8-yl}-1H-pyrazol-1-yl)propan-2-ol FORMUL 1JV C22 H21 F3 N6 O2 S1 RESIDUE 1JW 23 CONECT C01 4 C02 C05 H1 H2 CONECT C02 4 C01 C03 H3 H4 CONECT C03 4 C02 O04 H5 H6 CONECT O04 2 C03 H7 CONECT C05 4 C01 C06 H8 H9 CONECT C06 4 C05 C07 O09 H10 CONECT C07 4 C06 O08 H11 H12 CONECT O08 2 C07 H13 CONECT O09 2 C06 H14 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 O04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C06 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 O08 CONECT H14 1 O09 END HET 1JW 23 HETSYN 1JW (-)-1,2,6-Hexanetriol; 6999990 HETNAM 1JW (2S)-hexane-1,2,6-triol FORMUL 1JW C6 H14 O3 RESIDUE 1JX 21 CONECT O 1 C CONECT C 3 O NAG CA CONECT NAG 3 C CAK H1 CONECT CAK 3 NAG NAF CAJ CONECT NAF 2 CAK CAD CONECT CAD 3 NAF CAC H2 CONECT CAC 3 CAD CAE H3 CONECT CAE 3 CAC CAJ H4 CONECT CAJ 3 CAK CAE N CONECT N 3 CAJ CA H5 CONECT CA 4 C N CB H6 CONECT CB 4 CA H7 H8 H9 CONECT H1 1 NAG CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 N CONECT H6 1 CA CONECT H7 1 CB CONECT H8 1 CB CONECT H9 1 CB END HET 1JX 21 HETNAM 1JX (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one FORMUL 1JX C8 H9 N3 O1 RESIDUE 1JY 80 CONECT OAF 1 CBI CONECT CBI 3 OAF NBA CBR CONECT NBA 2 CBI CBL CONECT CBL 3 NBA CAT NBB CONECT CAT 4 CBL OAH H1 H2 CONECT OAH 2 CAT H3 CONECT NBB 3 CBL CBM H4 CONECT CBM 3 NBB CBR CAN CONECT CBR 3 CBI CBM CAO CONECT CAO 3 CBR CBN H5 CONECT CAN 3 CBM CBK H6 CONECT CBK 3 CAN CBN CAV CONECT CBN 3 CAO CBK CBO CONECT CAV 4 CBK CAM H7 H8 CONECT CAM 4 CAV CBO H9 H10 CONECT CBO 4 CBN CAM NBU H11 CONECT NBU 3 CBO CAU CBQ CONECT CAU 4 NBU CAL H12 H13 CONECT CAL 2 CAU CAA CONECT CAA 2 CAL H14 CONECT CBQ 3 NBU CAS CAR CONECT CAS 3 CBQ CAQ H15 CONECT CAQ 3 CAS CBP H16 CONECT CAR 3 CBQ CAP H17 CONECT CAP 3 CAR CBP H18 CONECT CBP 3 CAQ CAP CBJ CONECT CBJ 3 CBP OAG NBD CONECT OAG 1 CBJ CONECT NBD 3 CBJ CBT H19 CONECT CBT 4 NBD CBG CAZ H20 CONECT CBG 3 CBT OAD OAK CONECT OAD 2 CBG H21 CONECT OAK 1 CBG CONECT CAZ 4 CBT CAX H22 H23 CONECT CAX 4 CAZ CBH H24 H25 CONECT CBH 3 CAX OAE N CONECT OAE 1 CBH CONECT N 3 CBH CA H26 CONECT CA 4 N C CB H27 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H28 CONECT CB 4 CA CG H29 H30 CONECT CG 4 CB CD H31 H32 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H33 CONECT H1 1 CAT CONECT H2 1 CAT CONECT H3 1 OAH CONECT H4 1 NBB CONECT H5 1 CAO CONECT H6 1 CAN CONECT H7 1 CAV CONECT H8 1 CAV CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CBO CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAA CONECT H15 1 CAS CONECT H16 1 CAQ CONECT H17 1 CAR CONECT H18 1 CAP CONECT H19 1 NBD CONECT H20 1 CBT CONECT H21 1 OAD CONECT H22 1 CAZ CONECT H23 1 CAZ CONECT H24 1 CAX CONECT H25 1 CAX CONECT H26 1 N CONECT H27 1 CA CONECT H28 1 OXT CONECT H29 1 CB CONECT H30 1 CB CONECT H31 1 CG CONECT H32 1 CG CONECT H33 1 OE2 END HET 1JY 80 HETNAM 1JY N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro- HETNAM 2 1JY 1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}b HETNAM 3 1JY enzoyl)-L-gamma-glutamyl-D-glutamic acid FORMUL 1JY C32 H33 N5 O10 RESIDUE 1JZ 23 CONECT C10 3 N3 N4 N5 CONECT C12 3 C6 C11 H12 CONECT C8 3 C7 C9 H8 CONECT C7 3 C8 C6 H7 CONECT C5 4 O2 C6 H5 H5A CONECT O2 2 C5 HO2 CONECT C6 3 C12 C7 C5 CONECT C9 3 C8 C11 N3 CONECT C11 3 C12 C9 H11 CONECT N3 3 C10 C9 HN3 CONECT N4 3 C10 HN4 HN4A CONECT N5 2 C10 HN5 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HO2 1 O2 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT HN5 1 N5 END HET 1JZ 23 HETNAM 1JZ 1-[4-(hydroxymethyl)phenyl]guanidine FORMUL 1JZ C8 H11 N3 O1 RESIDUE 1K0 49 CONECT O1 2 C1 C2 CONECT C1 4 O1 H1 H2 H3 CONECT C2 3 O1 C3 C20 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 O2 C6 CONECT N1 3 C7 C8 H5 CONECT C5 4 O2 H6 H7 H8 CONECT O2 2 C4 C5 CONECT C6 3 C4 C7 C19 CONECT O3 2 C13 C14 CONECT N2 2 C8 C19 CONECT C7 3 N1 C6 O5 CONECT C8 3 N1 N2 C9 CONECT O4 2 C15 H9 CONECT O5 1 C7 CONECT C9 3 C8 C18 C10 CONECT C18 3 C9 C16 H10 CONECT C16 3 C18 C17 C13 CONECT C17 4 C16 H11 H12 H13 CONECT C13 3 O3 C16 C11 CONECT C14 4 O3 C15 H14 H15 CONECT C15 4 O4 C14 H16 H17 CONECT C11 3 C13 C12 C10 CONECT C12 4 C11 H18 H19 H20 CONECT C10 3 C9 C11 H21 CONECT C19 3 C6 N2 C20 CONECT C20 3 C2 C19 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N1 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 O4 CONECT H10 1 C18 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C10 CONECT H22 1 C20 END HET 1K0 49 HETNAM 1K0 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethox HETNAM 2 1K0 yquinazolin-4(3H)-one FORMUL 1K0 C20 H22 N2 O5 RESIDUE 1K1 149 CONECT C1 4 C2 C19 O10 H1 CONECT C2 4 C1 O1 H2 H3 CONECT O1 2 C2 C3 CONECT C3 3 O1 O2 C4 CONECT O2 1 C3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C5 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 C10 H14 H15 CONECT C10 4 C9 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 4 C11 C13 H20 H21 CONECT C13 4 C12 C14 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 4 C14 C16 H26 H27 CONECT C16 4 C15 C17 H28 H29 CONECT C17 4 C16 C18 H30 H31 CONECT C18 4 C17 H32 H33 H34 CONECT C19 4 C1 O3 H35 H36 CONECT O3 2 C19 P1 CONECT P1 4 O3 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 H37 CONECT O6 2 P1 C20 CONECT C20 4 O6 C21 H38 H39 CONECT C21 4 C20 O7 C22 H40 CONECT O7 2 C21 H41 CONECT C22 4 C21 O8 H42 H43 CONECT O8 2 C22 C23 CONECT C23 3 O8 O9 C24 CONECT O9 1 C23 CONECT C24 4 C23 N1 C25 H44 CONECT N1 3 C24 H45 H46 CONECT C25 4 C24 C26 H48 H49 CONECT C26 4 C25 C27 H50 H51 CONECT C27 4 C26 C28 H52 H53 CONECT C28 4 C27 N2 H54 H55 CONECT N2 3 C28 H56 H57 CONECT O10 2 C1 C29 CONECT C29 3 O10 O11 C30 CONECT O11 1 C29 CONECT C30 4 C29 C31 H59 H60 CONECT C31 4 C30 C32 H61 H62 CONECT C32 4 C31 C33 H63 H64 CONECT C33 4 C32 C34 H65 H66 CONECT C34 4 C33 C35 H67 H68 CONECT C35 4 C34 C36 H69 H70 CONECT C36 4 C35 C37 H71 H72 CONECT C37 3 C36 C38 H73 CONECT C38 3 C37 C39 H74 CONECT C39 4 C38 C40 H75 H76 CONECT C40 4 C39 C41 H77 H78 CONECT C41 4 C40 C42 H79 H80 CONECT C42 4 C41 C43 H81 H82 CONECT C43 4 C42 C44 H83 H47 CONECT C44 4 C43 C45 H84 H58 CONECT C45 4 C44 C46 H85 H86 CONECT C46 4 C45 H87 H88 H89 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 C15 CONECT H27 1 C15 CONECT H28 1 C16 CONECT H29 1 C16 CONECT H30 1 C17 CONECT H31 1 C17 CONECT H32 1 C18 CONECT H33 1 C18 CONECT H34 1 C18 CONECT H35 1 C19 CONECT H36 1 C19 CONECT H37 1 O5 CONECT H38 1 C20 CONECT H39 1 C20 CONECT H40 1 C21 CONECT H41 1 O7 CONECT H42 1 C22 CONECT H43 1 C22 CONECT H44 1 C24 CONECT H45 1 N1 CONECT H46 1 N1 CONECT H48 1 C25 CONECT H49 1 C25 CONECT H50 1 C26 CONECT H51 1 C26 CONECT H52 1 C27 CONECT H53 1 C27 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 N2 CONECT H57 1 N2 CONECT H59 1 C30 CONECT H60 1 C30 CONECT H61 1 C31 CONECT H62 1 C31 CONECT H63 1 C32 CONECT H64 1 C32 CONECT H65 1 C33 CONECT H66 1 C33 CONECT H67 1 C34 CONECT H68 1 C34 CONECT H69 1 C35 CONECT H70 1 C35 CONECT H71 1 C36 CONECT H72 1 C36 CONECT H73 1 C37 CONECT H74 1 C38 CONECT H75 1 C39 CONECT H76 1 C39 CONECT H77 1 C40 CONECT H78 1 C40 CONECT H79 1 C41 CONECT H80 1 C41 CONECT H81 1 C42 CONECT H82 1 C42 CONECT H83 1 C43 CONECT H84 1 C44 CONECT H85 1 C45 CONECT H86 1 C45 CONECT H87 1 C46 CONECT H88 1 C46 CONECT H89 1 C46 CONECT H47 1 C43 CONECT H58 1 C44 END HET 1K1 149 HETNAM 1K1 [(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-ox HETNAM 2 1K1 idanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoylo HETNAM 3 1K1 xy-propan-2-yl] (E)-octadec-9-enoate FORMUL 1K1 C46 H89 N2 O11 P RESIDUE 1K2 50 CONECT C10 3 C5 C9 H40 CONECT C11 3 O12 C13 N1 CONECT O12 1 C11 CONECT C13 3 C11 C14 C29 CONECT C15 3 C16 C14 CL30 CONECT C16 3 C15 C17 H42 CONECT C17 3 C16 C18 C29 CONECT C18 4 C17 O19 H44 H43 CONECT C20 3 C21 C28 O19 CONECT C21 3 C20 C22 H45 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N24 N27 CONECT C25 3 C26 N24 H47 CONECT C26 3 C22 C25 H48 CONECT C28 3 C20 N27 H49 CONECT N1 3 C11 C2 H31 CONECT C2 4 N1 C3 C4 H32 CONECT C3 4 C2 C4 C5 H33 CONECT C4 4 C2 C3 H34 H35 CONECT C5 3 C10 C3 C6 CONECT C6 3 C5 C7 H36 CONECT C7 3 C6 C8 H37 CONECT C8 3 C7 C9 H38 CONECT C9 3 C10 C8 H39 CONECT C14 3 C13 C15 H41 CONECT O19 2 C18 C20 CONECT N24 3 C23 C25 H46 CONECT N27 2 C23 C28 CONECT C29 3 C13 C17 H50 CONECT CL30 1 C15 CONECT H40 1 C10 CONECT H42 1 C16 CONECT H44 1 C18 CONECT H43 1 C18 CONECT H45 1 C21 CONECT H47 1 C25 CONECT H48 1 C26 CONECT H49 1 C28 CONECT H31 1 N1 CONECT H32 1 C2 CONECT H33 1 C3 CONECT H34 1 C4 CONECT H35 1 C4 CONECT H36 1 C6 CONECT H37 1 C7 CONECT H38 1 C8 CONECT H39 1 C9 CONECT H41 1 C14 CONECT H46 1 N24 CONECT H50 1 C29 END HET 1K2 50 HETNAM 1K2 3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrol HETNAM 2 1K2 o[2,3-b]pyridin-5-yl)oxy]methyl}benzamide FORMUL 1K2 C24 H20 Cl N3 O2 RESIDUE 1K3 57 CONECT C24 4 O1 H1 H2 H3 CONECT O1 2 C24 C10 CONECT C10 3 O1 C9 C11 CONECT C9 3 C10 C8 H4 CONECT C8 3 C9 C7 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C7 H7 CONECT C7 3 C8 C12 C3 CONECT C3 3 C7 C2 N1 CONECT C2 3 C3 C1 H8 CONECT N1 3 C3 N2 C4 CONECT N2 2 N1 C6 CONECT C6 3 N2 N3 N4 CONECT N3 2 C6 C4 CONECT C4 3 N1 N3 C5 CONECT C5 3 C4 C1 H9 CONECT C1 3 C2 C5 H10 CONECT N4 3 C6 C13 H11 CONECT C13 3 N4 C18 C14 CONECT C18 3 C13 C17 H12 CONECT C17 3 C18 C16 H13 CONECT C16 3 C17 C15 N5 CONECT C15 3 C16 C14 H14 CONECT C14 3 C13 C15 H15 CONECT N5 3 C16 C22 C19 CONECT C22 4 N5 C21 H16 H17 CONECT C21 4 C22 N6 H18 H19 CONECT N6 3 C21 C23 C20 CONECT C23 4 N6 H21 H22 H23 CONECT C20 4 N6 C19 H24 H25 CONECT C19 4 N5 C20 H26 H27 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C24 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C2 CONECT H9 1 C5 CONECT H10 1 C1 CONECT H11 1 N4 CONECT H12 1 C18 CONECT H13 1 C17 CONECT H14 1 C15 CONECT H15 1 C14 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C20 CONECT H25 1 C20 CONECT H26 1 C19 CONECT H27 1 C19 END HET 1K3 57 HETNAM 1K3 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl HETNAM 2 1K3 ][1,2,4]triazolo[1,5-a]pyridin-2-amine FORMUL 1K3 C24 H26 N6 O1 RESIDUE 1K4 46 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C CB N H2 CONECT CB 4 CA CAG H3 H4 CONECT CAG 4 CB OAD H5 H6 CONECT OAD 2 CAG H7 CONECT N 3 CA CAQ H8 CONECT CAQ 3 N OAB CAN CONECT OAB 1 CAQ CONECT CAN 4 CAQ CAM H9 H10 CONECT CAM 4 CAN CAL H11 H12 CONECT CAL 4 CAM CAK H13 H14 CONECT CAK 4 CAL CAJ H15 H16 CONECT CAJ 4 CAK CAI H17 H18 CONECT CAI 4 CAJ CAH H19 H20 CONECT CAH 4 CAI CAF H21 H22 CONECT CAF 4 CAH CAA H23 H24 CONECT CAA 4 CAF H25 H26 H27 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CB CONECT H4 1 CB CONECT H5 1 CAG CONECT H6 1 CAG CONECT H7 1 OAD CONECT H8 1 N CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAK CONECT H16 1 CAK CONECT H17 1 CAJ CONECT H18 1 CAJ CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 CAH CONECT H22 1 CAH CONECT H23 1 CAF CONECT H24 1 CAF CONECT H25 1 CAA CONECT H26 1 CAA CONECT H27 1 CAA END HET 1K4 46 HETNAM 1K4 N-decanoyl-L-homoserine FORMUL 1K4 C14 H27 N1 O4 RESIDUE 1K5 30 CONECT C10 3 N07 C09 C11 CONECT C13 3 C12 C14 H1 CONECT C01 3 C02 C06 H2 CONECT C02 3 C01 C03 H3 CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C08 CONECT C06 3 C01 C05 N07 CONECT N07 3 C10 C06 C16 CONECT C08 3 C05 C09 O15 CONECT C09 3 C10 C08 C12 CONECT C11 3 C10 C14 H6 CONECT C12 3 C13 C09 H7 CONECT C14 3 C13 C11 H8 CONECT O15 1 C08 CONECT C16 4 N07 C19 H9 H10 CONECT O17 2 C19 H11 CONECT O18 1 C19 CONECT C19 3 C16 O17 O18 CONECT H1 1 C13 CONECT H2 1 C01 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 O17 END HET 1K5 30 HETNAM 1K5 (9-oxoacridin-10(9H)-yl)acetic acid FORMUL 1K5 C15 H11 N1 O3 RESIDUE 1K6 26 CONECT O40 1 C39 CONECT C39 3 O40 C34 H2 CONECT C34 4 C39 C35 C32 H4 CONECT C35 4 C34 C37 C36 H5 CONECT C37 4 C35 C38 H6 H7 CONECT C38 4 C37 H8 H9 H10 CONECT C36 4 C35 H11 H12 H13 CONECT C32 4 C34 O33 C30 H14 CONECT O33 2 C32 H15 CONECT C30 3 C32 O31 OXT CONECT O31 1 C30 CONECT H2 1 C39 CONECT H4 1 C34 CONECT H5 1 C35 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 C38 CONECT H9 1 C38 CONECT H10 1 C38 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C32 CONECT H15 1 O33 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1K6 26 HETNAM 1K6 (2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoic acid FORMUL 1K6 C8 H14 O4 RESIDUE 1K7 35 CONECT N29 3 C28 H22 H1 CONECT C28 4 N29 C27 C26 H23 CONECT C27 4 C28 C26 H24 H25 CONECT C26 4 C28 C27 C25 H26 CONECT C25 4 C26 C9 H27 H28 CONECT C9 4 C25 C8 N10 H29 CONECT C8 4 C9 C7 H30 H3 CONECT C7 4 C8 C6 H31 H4 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H32 CONECT C2 3 C1 C3 H33 CONECT C3 3 C2 C4 H34 CONECT C4 3 C3 C5 H35 CONECT C5 3 C6 C4 H36 CONECT N10 3 C9 H37 H2 CONECT H22 1 N29 CONECT H23 1 C28 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H26 1 C26 CONECT H27 1 C25 CONECT H28 1 C25 CONECT H29 1 C9 CONECT H30 1 C8 CONECT H31 1 C7 CONECT H32 1 C1 CONECT H33 1 C2 CONECT H34 1 C3 CONECT H35 1 C4 CONECT H36 1 C5 CONECT H37 1 N10 CONECT H2 1 N10 CONECT H1 1 N29 CONECT H3 1 C8 CONECT H4 1 C7 END HET 1K7 35 HETNAM 1K7 (1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-a HETNAM 2 1K7 mine FORMUL 1K7 C13 H20 N2 RESIDUE 1K8 31 CONECT C1 4 C2 N1 H1 H2 CONECT C2 4 C1 N3 H3 H4 CONECT C3 3 C6 C11 H5 CONECT C4 4 C5 N3 H6 H7 CONECT C5 4 C4 N1 H8 H9 CONECT C6 3 C3 C7 H10 CONECT C8 3 N3 C9 N13 CONECT C10 3 C9 C11 H11 CONECT C12 3 C13 C11 N13 CONECT C13 3 C12 C7 H12 CONECT N1 3 C1 C5 H13 CONECT N3 3 C2 C4 C8 CONECT C9 3 C8 C10 CL1 CONECT C11 3 C3 C10 C12 CONECT N13 2 C8 C12 CONECT CL1 1 C9 CONECT C7 3 C6 C13 H15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C10 CONECT H12 1 C13 CONECT H13 1 N1 CONECT H15 1 C7 END HET 1K8 31 HETSYN 1K8 BDM88855; 153987774 HETNAM 1K8 3-chloranyl-2-piperazin-1-yl-quinoline FORMUL 1K8 C13 H14 Cl1 N3 RESIDUE 1K9 50 CONECT FAD 1 CBE CONECT CBE 4 FAD FAE FAF CAZ CONECT FAE 1 CBE CONECT FAF 1 CBE CONECT CAZ 3 CBE CAO CAJ CONECT CAO 3 CAZ CAX H1 CONECT CAJ 3 CAZ CAG H2 CONECT CAG 3 CAJ CAI H3 CONECT CAI 3 CAG CAX H4 CONECT CAX 3 CAO CAI NAS CONECT NAS 3 CAX CAW H5 CONECT CAW 3 NAS OAA NAT CONECT OAA 1 CAW CONECT NAT 3 CAW CBB H6 CONECT CBB 3 NAT CAP CBC CONECT CAP 3 CBB CBA H7 CONECT CBA 3 CAP SBF CAL CONECT SBF 4 CBA OAB OAC NAU CONECT OAB 1 SBF CONECT OAC 1 SBF CONECT NAU 3 SBF CBD H8 CONECT CBD 4 NAU CAQ CAR H9 CONECT CAQ 4 CBD CAR H10 H11 CONECT CAR 4 CBD CAQ H12 H13 CONECT CAL 3 CBA CAM H14 CONECT CAM 3 CAL CBC H15 CONECT CBC 3 CBB CAM CAY CONECT CAY 3 CBC CAK CAN CONECT CAK 3 CAY CAH H16 CONECT CAH 3 CAK SAV H17 CONECT SAV 2 CAH CAN CONECT CAN 3 CAY SAV H18 CONECT H1 1 CAO CONECT H2 1 CAJ CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 NAS CONECT H6 1 NAT CONECT H7 1 CAP CONECT H8 1 NAU CONECT H9 1 CBD CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAL CONECT H15 1 CAM CONECT H16 1 CAK CONECT H17 1 CAH CONECT H18 1 CAN END HET 1K9 50 HETNAM 1K9 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[ HETNAM 2 1K9 3-(trifluoromethyl)phenyl]urea FORMUL 1K9 C21 H18 F3 N3 O3 S2 RESIDUE 1KA 15 CONECT C1 3 O1 C2 H1 CONECT O1 1 C1 CONECT C2 4 C1 O2 H2 H3 CONECT O2 2 C2 C3 CONECT C3 4 O2 C4 H4 H5 CONECT C4 4 C3 O4 H6 H7 CONECT O4 2 C4 H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 O4 END HET 1KA 15 HETNAM 1KA (2-hydroxyethoxy)acetaldehyde FORMUL 1KA C4 H8 O3 RESIDUE 1KC 26 CONECT CB 4 C CA H3 H4 CONECT C 3 CB O OXT CONECT O 1 C CONECT O1 2 CA H CONECT CA 4 CB O1 CAO HA CONECT CAO 3 CA CAM H36 CONECT CAM 3 CAO CAP H38 CONECT CAP 4 CAM CAQ H40 H41 CONECT CAQ 4 CAP SAY H42 H43 CONECT SAY 2 CAQ CAB CONECT CAB 4 SAY H44 H45 H46 CONECT H3 1 CB CONECT H4 1 CB CONECT HA 1 CA CONECT H36 1 CAO CONECT H38 1 CAM CONECT H40 1 CAP CONECT H41 1 CAP CONECT H42 1 CAQ CONECT H43 1 CAQ CONECT H44 1 CAB CONECT H45 1 CAB CONECT H46 1 CAB CONECT H 1 O1 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1KC 26 HETNAM 1KC (3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid FORMUL 1KC C8 H14 O3 S RESIDUE 1KD 73 CONECT C28 3 C29 C33 N27 CONECT C26 4 C23 N27 H1 H2 CONECT C25 4 C24 N20 H3 H4 CONECT C24 4 C25 C23 H5 H6 CONECT C11 4 C03 O12 H7 H8 CONECT C10 4 C07 H9 H10 H11 CONECT C17 3 C18 C16 H12 CONECT C18 3 C17 C19 H13 CONECT C16 3 C17 C15 H14 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 C19 CONECT C13 4 C14 O12 H16 H17 CONECT C23 4 C26 C24 C22 C29 CONECT C19 3 C18 C14 H18 CONECT C21 4 C22 N20 H19 H20 CONECT C22 4 C23 C21 H21 H22 CONECT C02 3 C03 N20 O01 CONECT C03 4 C11 C02 N04 H23 CONECT C05 3 C07 N04 O06 CONECT C07 4 C10 C05 C09 N08 CONECT C09 4 C07 H24 H25 H26 CONECT C29 3 C28 C23 C30 CONECT C30 3 C29 C31 H27 CONECT C31 3 C30 C32 H28 CONECT C32 3 C31 C33 H29 CONECT C33 3 C28 C32 H30 CONECT C37 4 S34 H31 H32 H33 CONECT N04 3 C03 C05 H34 CONECT N08 3 C07 H35 H36 CONECT N20 3 C25 C21 C02 CONECT N27 3 C28 C26 S34 CONECT O01 1 C02 CONECT O06 1 C05 CONECT O12 2 C11 C13 CONECT O35 1 S34 CONECT O36 1 S34 CONECT S34 4 C37 N27 O35 O36 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C16 CONECT H15 1 C15 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C19 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C03 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C09 CONECT H27 1 C30 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 C37 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 N04 CONECT H35 1 N08 CONECT H36 1 N08 END HET 1KD 73 HETNAM 1KD 1-(methanesulfonyl)-1'-(2-methyl-L-alanyl-O-benzyl-D-se HETNAM 2 1KD ryl)-1,2-dihydrospiro[indole-3,4'-piperidine] FORMUL 1KD C27 H36 N4 O5 S1 RESIDUE 1KE 25 CONECT CL1 1 C9 CONECT C9 3 CL1 C10 C8 CONECT C10 3 C9 C11 H1 CONECT C11 3 C10 I1 C12 CONECT I1 1 C11 CONECT C12 3 C11 N13 H2 CONECT N13 2 C12 C8 CONECT C8 3 C9 N13 N3 CONECT N3 3 C8 C2 C4 CONECT C2 4 N3 C1 H3 H4 CONECT C1 4 C2 N1 H5 H6 CONECT C4 4 N3 C5 H7 H8 CONECT C5 4 C4 N1 H9 H10 CONECT N1 3 C1 C5 H11 CONECT H1 1 C10 CONECT H2 1 C12 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 N1 END HET 1KE 25 HETSYN 1KE BDM88832 HETNAM 1KE 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine FORMUL 1KE C9 H11 Cl1 I1 N3 RESIDUE 1KF 60 CONECT C4 4 C5 C6 C3 H34 CONECT C5 4 C4 H38 H37 H39 CONECT C6 4 C4 C7 H41 H40 CONECT C7 4 C6 C8 H42 H43 CONECT C8 4 C7 O9 H45 H44 CONECT C10 3 C15 O9 C11 CONECT C13 3 C14 C12 H48 CONECT C15 3 C10 C14 C16 CONECT C20 3 C21 C19 H52 CONECT C21 3 C20 C22 H53 CONECT C22 3 C21 C27 C23 CONECT C28 3 C19 C27 H55 CONECT O33 1 C2 CONECT C2 3 O33 O1 C3 CONECT O1 2 C2 H1 CONECT C3 4 C4 C2 H36 H35 CONECT O9 2 C8 C10 CONECT C14 3 C13 C15 H49 CONECT C12 3 C13 C11 H47 CONECT C11 3 C10 C12 H46 CONECT C16 4 C15 N17 H51 H50 CONECT N17 3 C16 C31 C18 CONECT C31 3 N17 C32 C30 CONECT C32 4 C31 H57 H59 H58 CONECT C30 3 C31 N29 H56 CONECT N29 2 C30 C18 CONECT C18 3 N17 N29 C19 CONECT C19 3 C20 C28 C18 CONECT C27 3 C22 C28 H54 CONECT C23 4 C22 F26 F25 F24 CONECT F26 1 C23 CONECT F25 1 C23 CONECT F24 1 C23 CONECT H34 1 C4 CONECT H38 1 C5 CONECT H37 1 C5 CONECT H39 1 C5 CONECT H41 1 C6 CONECT H40 1 C6 CONECT H42 1 C7 CONECT H43 1 C7 CONECT H45 1 C8 CONECT H44 1 C8 CONECT H48 1 C13 CONECT H52 1 C20 CONECT H53 1 C21 CONECT H55 1 C28 CONECT H1 1 O1 CONECT H36 1 C3 CONECT H35 1 C3 CONECT H49 1 C14 CONECT H47 1 C12 CONECT H46 1 C11 CONECT H51 1 C16 CONECT H50 1 C16 CONECT H57 1 C32 CONECT H59 1 C32 CONECT H58 1 C32 CONECT H56 1 C30 CONECT H54 1 C27 END HET 1KF 60 HETNAM 1KF (3R)-3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phe HETNAM 2 1KF nyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid FORMUL 1KF C25 H27 F3 N2 O3 RESIDUE 1KG 82 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C22 H4 CONECT C3 4 C2 C4 C21 H5 CONECT C4 4 C3 C5 C6 C19 CONECT C5 4 C4 H6 H7 H8 CONECT C6 4 C4 C7 H9 H10 CONECT C7 4 C6 C8 H11 H12 CONECT C8 4 C7 C9 C18 H13 CONECT C9 4 C8 C10 C11 C15 CONECT C10 4 C9 H14 H15 H16 CONECT C11 4 C9 C12 H17 H18 CONECT C12 4 C11 C13 H19 H20 CONECT C13 4 C12 O1 C14 H21 CONECT O1 2 C13 H22 CONECT C14 4 C13 C15 H23 H24 CONECT C15 3 C9 C14 C16 CONECT C16 3 C15 C17 H25 CONECT C17 4 C16 C18 H26 H27 CONECT C18 4 C8 C17 C19 H28 CONECT C19 4 C4 C18 C20 H29 CONECT C20 4 C19 C21 H30 H31 CONECT C21 4 C3 C20 O2 H32 CONECT O2 2 C21 C22 CONECT C22 4 C2 O2 C23 H33 CONECT C23 4 C22 C24 H34 H35 CONECT C24 4 C23 C25 H36 H37 CONECT C25 4 C24 C26 C27 H38 CONECT C26 4 C25 H39 H40 H41 CONECT C27 4 C25 O3 H42 H43 CONECT O3 2 C27 C28 CONECT C28 3 O3 O4 C29 CONECT O4 1 C28 CONECT C29 4 C28 C30 H44 H45 CONECT C30 4 C29 H46 H47 H48 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 O1 CONECT H23 1 C14 CONECT H24 1 C14 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C17 CONECT H28 1 C18 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C20 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C23 CONECT H35 1 C23 CONECT H36 1 C24 CONECT H37 1 C24 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H41 1 C26 CONECT H42 1 C27 CONECT H43 1 C27 CONECT H44 1 C29 CONECT H45 1 C29 CONECT H46 1 C30 CONECT H47 1 C30 CONECT H48 1 C30 END HET 1KG 82 HETNAM 1KG (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propan HETNAM 2 1KG oate FORMUL 1KG C30 H48 O4 RESIDUE 1KH 27 CONECT O5 2 C4 H1 CONECT C4 4 O5 O4 C3 H14 CONECT O4 2 C4 H2 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 H4 CONECT C2 4 C3 O2 C1 H5 CONECT O2 2 C2 H6 CONECT C1 4 C2 O1 C1P H7 CONECT O1 2 C1 H8 CONECT C1P 4 C1 AS H9 H10 CONECT AS 4 C1P O2P O4P O3P CONECT O2P 1 AS CONECT O4P 2 AS H12 CONECT O3P 2 AS H13 CONECT H1 1 O5 CONECT H2 1 O4 CONECT H3 1 C3 CONECT H4 1 O3 CONECT H5 1 C2 CONECT H6 1 O2 CONECT H7 1 C1 CONECT H8 1 O1 CONECT H9 1 C1P CONECT H10 1 C1P CONECT H12 1 O4P CONECT H13 1 O3P CONECT H14 1 C4 END HET 1KH 27 HETNAM 1KH arsenoribose FORMUL 1KH C5 H13 As1 O8 RESIDUE 1KI 50 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 C28 CONECT C03 3 C02 N04 C12 CONECT C05 4 C06 N04 H4 H5 CONECT C06 4 C05 O07 H6 H7 CONECT C16 3 C17 N15 S27 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H12 CONECT N04 3 C03 C05 C11 CONECT O07 2 C06 C08 CONECT C08 4 O07 C09 H13 H14 CONECT C09 4 C08 F10 H15 H16 CONECT C11 4 N04 H17 H18 H19 CONECT C12 3 C03 C13 H20 CONECT C13 3 C12 C14 S27 CONECT C14 3 C13 N15 C28 CONECT N15 2 C16 C14 CONECT C21 3 C20 C23 BR2 CONECT C23 3 C21 O24 C25 CONECT O24 2 C23 H21 CONECT C25 3 C23 C26 H22 CONECT C26 3 C19 C25 H23 CONECT S27 2 C16 C13 CONECT C28 3 C02 C14 H24 CONECT BR2 1 C21 CONECT F10 1 C09 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C05 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C17 CONECT H10 1 C18 CONECT H12 1 C20 CONECT H13 1 C08 CONECT H14 1 C08 CONECT H15 1 C09 CONECT H16 1 C09 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 O24 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C28 END HET 1KI 50 HETNAM 1KI 2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-m HETNAM 2 1KI ethyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phe HETNAM 3 1KI nol FORMUL 1KI C21 H22 Br F N2 O2 S RESIDUE 1KJ 30 CONECT OA2 2 C H1 CONECT C 3 OA2 OA1 CA CONECT OA1 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CG H6 H7 CONECT CG 4 CB CD H8 H9 CONECT CD 4 CG NE H10 H11 CONECT NE 3 CD CZ H12 CONECT CZ 3 NE NH2 NH1 CONECT NH2 2 CZ H13 CONECT NH1 3 CZ OH H15 CONECT OH 2 NH1 C1 CONECT C1 4 OH H16 H17 H18 CONECT H1 1 OA2 CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CG CONECT H9 1 CG CONECT H10 1 CD CONECT H11 1 CD CONECT H12 1 NE CONECT H13 1 NH2 CONECT H15 1 NH1 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 END HET 1KJ 30 HETNAM 1KJ N~5~-(N-methoxycarbamimidoyl)-L-ornithine FORMUL 1KJ C7 H16 N4 O3 RESIDUE 1KK 39 CONECT C02 3 C03 N01 N23 CONECT C03 3 C02 C04 N20 CONECT C04 3 C03 N05 N21 CONECT C06 4 C07 N05 H1 H2 CONECT C07 4 C06 C08 H3 H4 CONECT C08 4 C07 O09 H5 H6 CONECT C10 4 C11 C16 O09 H7 CONECT C11 4 C10 P12 H8 H9 CONECT C16 3 C10 O17 O18 CONECT C19 3 N05 N20 H10 CONECT C22 3 N21 N23 H11 CONECT N01 3 C02 H12 H13 CONECT N05 3 C04 C06 C19 CONECT N20 2 C03 C19 CONECT N21 2 C04 C22 CONECT N23 2 C02 C22 CONECT O09 2 C08 C10 CONECT O13 1 P12 CONECT O14 2 P12 H14 CONECT O15 2 P12 H15 CONECT O17 2 C16 H16 CONECT O18 1 C16 CONECT P12 4 C11 O13 O14 O15 CONECT H1 1 C06 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C07 CONECT H5 1 C08 CONECT H6 1 C08 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C19 CONECT H11 1 C22 CONECT H12 1 N01 CONECT H13 1 N01 CONECT H14 1 O14 CONECT H15 1 O15 CONECT H16 1 O17 END HET 1KK 39 HETNAM 1KK (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopro HETNAM 2 1KK panoic acid FORMUL 1KK C11 H16 N5 O6 P1 RESIDUE 1KL 55 CONECT C1 3 C2 C4 C8 CONECT C2 2 C1 N3 CONECT C4 3 C1 O5 O6 CONECT O5 1 C4 CONECT O6 2 C4 C7 CONECT C7 4 O6 H1 H2 H3 CONECT C8 3 C1 N9 S12 CONECT C10 3 C11 N9 O13 CONECT C11 4 C10 S12 H4 H5 CONECT C14 3 C15 C19 N9 CONECT C15 3 C14 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H8 CONECT C19 3 C14 C18 H9 CONECT C20 3 C17 O21 N22 CONECT N3 1 C2 CONECT N9 3 C8 C10 C14 CONECT S12 2 C8 C11 CONECT O13 1 C10 CONECT O21 1 C20 CONECT N22 3 C20 C23 H10 CONECT C23 3 N22 C24 C28 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C25 C27 C29 CONECT C27 3 C26 C28 H13 CONECT C28 3 C23 C27 H14 CONECT C29 4 C26 C30 C31 C32 CONECT C30 4 C29 H15 H16 H17 CONECT C31 4 C29 H18 H19 H20 CONECT C32 4 C29 H21 H22 H23 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 N22 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C27 CONECT H14 1 C28 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 C31 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 C32 END HET 1KL 55 HETNAM 1KL methyl (2Z)-(3-{4-[(4-tert-butylphenyl)carbamoyl]phenyl HETNAM 2 1KL }-4-oxo-1,3-thiazolidin-2-ylidene)(cyano)acetate FORMUL 1KL C24 H23 N3 O4 S1 RESIDUE 1KM 29 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA SAJ H6 H7 CONECT SAJ 2 CB CAN CONECT CAN 4 SAJ PAO CAL H8 CONECT PAO 4 CAN OAG OAH OAF CONECT OAG 2 PAO H9 CONECT OAH 1 PAO CONECT OAF 2 PAO H10 CONECT CAL 4 CAN CAA OAE H11 CONECT CAA 4 CAL H12 H13 H14 CONECT OAE 2 CAL H15 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAN CONECT H9 1 OAG CONECT H10 1 OAF CONECT H11 1 CAL CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 OAE END HET 1KM 29 HETNAM 1KM (2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl] HETNAM 2 1KM sulfanyl-propanoic acid FORMUL 1KM C6 H14 N1 O6 P1 S1 RESIDUE 1KN 33 CONECT CAP 4 OAO H1 H2 H3 CONECT OAO 2 CAP CAL CONECT CAL 3 OAO CAM CAK CONECT CAM 3 CAL CAN H4 CONECT CAN 3 CAM CAI H5 CONECT CAK 3 CAL CAJ H6 CONECT CAJ 3 CAK CAI H7 CONECT CAI 3 CAN CAJ CAC CONECT CAC 4 CAI NAD CAB H8 CONECT NAD 3 CAC CAE H9 CONECT CAE 4 NAD CAF CAA H11 CONECT CAF 4 CAE H12 H13 H14 CONECT CAA 4 CAE OAH CAB H15 CONECT OAH 2 CAA H16 CONECT CAB 4 CAC CAA OAG H17 CONECT OAG 2 CAB H18 CONECT H1 1 CAP CONECT H2 1 CAP CONECT H3 1 CAP CONECT H4 1 CAM CONECT H5 1 CAN CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAC CONECT H9 1 NAD CONECT H11 1 CAE CONECT H12 1 CAF CONECT H13 1 CAF CONECT H14 1 CAF CONECT H15 1 CAA CONECT H16 1 OAH CONECT H17 1 CAB CONECT H18 1 OAG END HET 1KN 33 HETSYN 1KN N-desmethyl-4-epi-(+)-Codonopsinine HETNAM 1KN (2S,3S,4R,5S)-2-(4-methoxyphenyl)-5-methylpyrrolidine-3 HETNAM 2 1KN ,4-diol FORMUL 1KN C12 H17 N1 O3 RESIDUE 1KO 45 CONECT N01 2 C02 C05 CONECT C02 3 N01 C03 C11 CONECT C03 3 C02 N04 H1 CONECT N04 3 C03 C05 C06 CONECT C05 3 N01 N04 C09 CONECT C06 3 N04 N07 C12 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H2 CONECT C09 3 C05 C08 N10 CONECT N10 3 C09 C13 H3 CONECT C11 3 C02 C19 C23 CONECT C12 3 C06 N25 O26 CONECT C13 4 N10 C14 C18 H4 CONECT C14 4 C13 N15 H5 H6 CONECT N15 3 C14 C16 H7 CONECT C16 4 N15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C13 C17 H13 H14 CONECT C19 3 C11 C20 H15 CONECT C20 3 C19 C21 H16 CONECT C21 3 C20 C22 CL CONECT C22 3 C21 C23 H17 CONECT C23 3 C11 C22 H18 CONECT CL 1 C21 CONECT N25 3 C12 H19 H20 CONECT O26 1 C12 CONECT H1 1 C03 CONECT H2 1 C08 CONECT H3 1 N10 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 N15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C20 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 N25 CONECT H20 1 N25 END HET 1KO 45 HETNAM 1KO 2-(4-chlorophenyl)-8-[(3S)-piperidin-3-ylamino]imidazo[ HETNAM 2 1KO 1,2-c]pyrimidine-5-carboxamide FORMUL 1KO C18 H19 Cl1 N6 O1 RESIDUE 1KP 18 CONECT CL1 1 C4 CONECT C4 3 CL1 C3 C5 CONECT C3 3 C4 C2 H1 CONECT C2 3 C3 C1 H2 CONECT C5 3 C4 CL C6 CONECT CL 1 C5 CONECT C6 3 C5 C1 N1 CONECT C1 3 C2 C6 C CONECT N1 3 C6 C7 H3 CONECT C7 3 N1 O1 C CONECT O1 1 C7 CONECT C 3 C1 C7 N CONECT N 2 C O CONECT O 2 N H6 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H6 1 O END HET 1KP 18 HETNAM 1KP (3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol HETNAM 2 1KP -2-one FORMUL 1KP C8 H4 Cl2 N2 O2 RESIDUE 1KQ 69 CONECT C11 3 C12 C10 C16 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C08 H1 CONECT C14 4 C12 C15 H2 H3 CONECT C01 4 C02 H4 H5 H6 CONECT C02 3 C01 C07 N03 CONECT C04 3 N03 N05 H7 CONECT C06 3 C07 C08 N05 CONECT C07 3 C02 C06 H8 CONECT C08 3 C13 C06 C09 CONECT C09 3 C08 C10 H9 CONECT C10 3 C11 C09 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C11 C15 N17 H13 CONECT C18 4 C19 N17 H14 H15 CONECT C19 4 C18 C20 C21 C25 CONECT C20 4 C19 N17 H16 H17 CONECT C21 4 C19 C22 H18 H19 CONECT C22 4 C21 N23 H20 H21 CONECT C24 4 C25 N23 H22 H23 CONECT C25 4 C19 C24 H24 H25 CONECT C26 3 C28 N23 O27 CONECT C28 4 C26 C29 H26 H27 CONECT C29 3 C28 C33 N30 CONECT C31 3 N30 N32 S36 CONECT C33 3 C29 N32 H28 CONECT C34 3 C35 N32 H29 CONECT C35 3 C34 C37 S36 CONECT C37 4 C35 H30 H31 H32 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N17 3 C16 C18 C20 CONECT N23 3 C22 C24 C26 CONECT N30 2 C29 C31 CONECT N32 3 C31 C33 C34 CONECT O27 1 C26 CONECT S36 2 C31 C35 CONECT H1 1 C13 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C01 CONECT H5 1 C01 CONECT H6 1 C01 CONECT H7 1 C04 CONECT H8 1 C07 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C24 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C37 CONECT H31 1 C37 CONECT H32 1 C37 END HET 1KQ 69 HETNAM 1KQ 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R) HETNAM 2 1KQ -5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]- HETNAM 3 1KQ 2,7-diazaspiro[3.5]nonan-7-yl]ethanone FORMUL 1KQ C29 H32 N6 O1 S1 RESIDUE 1KR 84 CONECT C16 3 O17 O24 N15 CONECT O17 1 C16 CONECT O24 2 C16 C41 CONECT C41 4 O24 C18 H37 H38 CONECT C18 3 C41 C19 C23 CONECT C19 3 C18 C20 H39 CONECT C20 3 C19 C21 H40 CONECT C21 3 C20 C22 H41 CONECT C22 3 C21 C23 H42 CONECT C23 3 C18 C22 H43 CONECT N15 3 C16 C13 H36 CONECT C13 4 N15 C11 C14 H32 CONECT C11 3 C13 O12 N10 CONECT O12 1 C11 CONECT C14 4 C13 H33 H34 H35 CONECT N29 3 C28 C30 H16 CONECT C28 4 N29 C27 C26 H17 CONECT C27 4 C28 C26 H18 H19 CONECT C26 4 C28 C27 C25 H20 CONECT C25 4 C26 C9 H21 H22 CONECT C9 4 C25 C8 N10 H23 CONECT C8 4 C9 C7 H24 H1 CONECT C7 4 C8 C6 H25 H3 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H26 CONECT C2 3 C1 C3 H27 CONECT C3 3 C2 C4 H28 CONECT C4 3 C3 C5 H29 CONECT C5 3 C6 C4 H30 CONECT N10 3 C11 C9 H31 CONECT O40 1 C39 CONECT C39 3 O40 C34 H2 CONECT C34 4 C39 C35 C32 H4 CONECT C35 4 C34 C37 C36 H5 CONECT C37 4 C35 C38 H6 H7 CONECT C38 4 C37 H8 H9 H10 CONECT C36 4 C35 H11 H12 H13 CONECT C32 4 C34 O33 C30 H14 CONECT O33 2 C32 H15 CONECT C30 3 N29 C32 O31 CONECT O31 1 C30 CONECT H37 1 C41 CONECT H38 1 C41 CONECT H39 1 C19 CONECT H40 1 C20 CONECT H41 1 C21 CONECT H42 1 C22 CONECT H43 1 C23 CONECT H36 1 N15 CONECT H32 1 C13 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C14 CONECT H16 1 N29 CONECT H17 1 C28 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C9 CONECT H24 1 C8 CONECT H25 1 C7 CONECT H26 1 C1 CONECT H27 1 C2 CONECT H28 1 C3 CONECT H29 1 C4 CONECT H30 1 C5 CONECT H31 1 N10 CONECT H1 1 C8 CONECT H3 1 C7 CONECT H2 1 C39 CONECT H4 1 C34 CONECT H5 1 C35 CONECT H6 1 C37 CONECT H7 1 C37 CONECT H8 1 C38 CONECT H9 1 C38 CONECT H10 1 C38 CONECT H11 1 C36 CONECT H12 1 C36 CONECT H13 1 C36 CONECT H14 1 C32 CONECT H15 1 O33 END HET 1KR 84 HETNAM 1KR benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formy HETNAM 2 1KR l-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-pheny HETNAM 3 1KR lbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate FORMUL 1KR C32 H43 N3 O6 RESIDUE 1KS 61 CONECT F1 1 C1 CONECT C1 3 F1 C2 C7 CONECT O1 1 C8 CONECT N1 3 C10 C8 C9 CONECT C10 4 N1 C11 C14 H1 CONECT C11 4 C10 C12 H2 H3 CONECT C12 4 C11 N2 H4 H5 CONECT C13 4 C14 N2 H6 H7 CONECT C14 4 C10 C13 H8 H9 CONECT C15 3 C16 N2 N4 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C2 3 C1 C3 H12 CONECT F2 1 C4 CONECT N2 3 C12 C13 C15 CONECT C20 3 C19 C21 H13 CONECT C21 3 C16 C20 H14 CONECT C22 3 C17 C23 N3 CONECT C23 3 C22 C24 N6 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 N5 H16 CONECT C26 4 N6 H17 H18 H19 CONECT C3 3 C2 C4 C5 CONECT F3 1 C4 CONECT N3 2 C22 N4 CONECT C4 4 F2 C3 F3 F4 CONECT F4 1 C4 CONECT N4 2 C15 N3 CONECT C5 3 C3 C6 C8 CONECT N5 2 C25 N6 CONECT C6 3 C5 C7 H20 CONECT N6 3 C23 C26 N5 CONECT C7 3 C1 C6 H21 CONECT C8 3 O1 N1 C5 CONECT C9 4 N1 H22 H23 H24 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C2 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C26 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C9 END HET 1KS 61 HETNAM 1KS 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)pht HETNAM 2 1KS halazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzami HETNAM 3 1KS de FORMUL 1KS C26 H24 F4 N6 O1 RESIDUE 1KT 70 CONECT O3 1 C11 CONECT C11 3 O3 C12 N10 CONECT C12 4 C11 C13 N17 H1 CONECT N10 3 C11 C9 C1 CONECT C9 4 N10 C8 H2 H3 CONECT C8 4 C9 C7 H4 H5 CONECT C7 3 C8 C6 C2 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 O2 C4 CONECT O2 2 C5 C27 CONECT C27 4 O2 H7 H8 H9 CONECT C4 3 C5 C3 H10 CONECT C3 3 C4 O1 C2 CONECT O1 2 C3 C26 CONECT C26 4 O1 H11 H12 H13 CONECT C2 3 C7 C3 C1 CONECT C1 4 N10 C2 C16 H14 CONECT C16 4 C1 C15 N17 H15 CONECT C15 4 C16 C14 H16 H17 CONECT C14 4 C15 C13 H18 H19 CONECT C13 4 C12 C14 H20 H21 CONECT N17 3 C12 C16 C18 CONECT C18 3 N17 O4 C19 CONECT O4 1 C18 CONECT C19 3 C18 O5 C20 CONECT O5 1 C19 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H22 CONECT C25 3 C20 C24 H23 CONECT C24 3 C25 O8 C23 CONECT O8 2 C24 C30 CONECT C30 4 O8 H24 H25 H26 CONECT C23 3 C24 O7 C22 CONECT O7 2 C23 C29 CONECT C29 4 O7 H27 H28 H29 CONECT C22 3 C21 C23 O6 CONECT O6 2 C22 C28 CONECT C28 4 O6 H30 H31 H32 CONECT H1 1 C12 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C6 CONECT H7 1 C27 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C4 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C1 CONECT H15 1 C16 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 C21 CONECT H23 1 C25 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 C29 CONECT H30 1 C28 CONECT H31 1 C28 CONECT H32 1 C28 END HET 1KT 70 HETNAM 1KT 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13, HETNAM 2 1KT 13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin- HETNAM 3 1KT 14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione FORMUL 1KT C28 H32 N2 O8 RESIDUE 1KU 65 CONECT C 3 O CA NAN CONECT N 3 CA CAS SAY CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAU HB HBA CONECT CAA 4 OAB HAA HAAA HAAB CONECT OAB 2 CAA CAC CONECT CAC 3 OAB CAD CAE CONECT CAD 3 CAC CAJ HAD CONECT CAE 3 CAC OAF CAH CONECT OAF 2 CAE CAG CONECT CAG 4 OAF HAG HAGA HAGB CONECT CAH 3 CAE CAI HAH CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAD CAI OAK CONECT OAK 2 CAJ CAL CONECT CAL 4 OAK CAM HAL HALA CONECT CAM 4 CAL NAN HAM HAMA CONECT NAN 3 C CAM CAQ CONECT CAQ 4 NAN CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 N CAR CAT HAS CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CB CAT HAU HAUA CONECT SAY 4 N OAZ OBA CBB CONECT OAZ 1 SAY CONECT OBA 1 SAY CONECT CBB 3 SAY CBC CBJ CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CBC SBE CBH CONECT SBE 2 CBD CBF CONECT CBF 3 SBE NBG HBF CONECT NBG 2 CBF CBH CONECT CBH 3 CBD NBG CBI CONECT CBI 3 CBH CBJ HBI CONECT CBJ 3 CBB CBI HBJ CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HBC 1 CBC CONECT HBF 1 CBF CONECT HBI 1 CBI CONECT HBJ 1 CBJ END HET 1KU 65 HETNAM 1KU (1S,6R)-10-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-di HETNAM 2 1KU methoxyphenoxy)ethyl]-3,10-diazabicyclo[4.3.1]decan-2-o HETNAM 3 1KU ne FORMUL 1KU C25 H29 N3 O6 S2 RESIDUE 1KV 63 CONECT CAB 4 OAS H1 H2 H3 CONECT OAS 2 CAB CBB CONECT CBB 4 OAS CAH CBA H4 CONECT CAH 4 CBB CAG H5 H6 CONECT CAG 4 CAH CAZ H7 H8 CONECT CAZ 4 CAG OAR CAO H9 CONECT OAR 2 CAZ CAA CONECT CAA 4 OAR H10 H11 H12 CONECT CAO 4 CAZ CBA H13 H14 CONECT CBA 4 CBB CAO NAQ H15 CONECT NAQ 3 CBA C H16 CONECT C 3 NAQ O CA CONECT O 1 C CONECT CA 4 C N H17 H18 CONECT N 3 CA CAK CAJ CONECT CAK 4 N CAM H20 H21 CONECT CAM 4 CAK NBD H22 H23 CONECT CAJ 4 N CAL H24 H25 CONECT CAL 4 CAJ NBD H26 H27 CONECT NBD 3 CAM CAL CAP CONECT CAP 4 NBD CAW H29 H30 CONECT CAW 3 CAP CAF CAD CONECT CAF 3 CAW CAY H31 CONECT CAY 3 CAF OAU CAX CONECT OAU 2 CAY CAI CONECT CAI 4 OAU OAT H32 H33 CONECT OAT 2 CAI CAX CONECT CAX 3 CAY OAT CAE CONECT CAE 3 CAX CAD H34 CONECT CAD 3 CAW CAE H35 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CBB CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 CAZ CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CBA CONECT H16 1 NAQ CONECT H17 1 CA CONECT H18 1 CA CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAM CONECT H23 1 CAM CONECT H24 1 CAJ CONECT H25 1 CAJ CONECT H26 1 CAL CONECT H27 1 CAL CONECT H29 1 CAP CONECT H30 1 CAP CONECT H31 1 CAF CONECT H32 1 CAI CONECT H33 1 CAI CONECT H34 1 CAE CONECT H35 1 CAD END HET 1KV 63 HETNAM 1KV 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S HETNAM 2 1KV ,2S,5S)-2,5-dimethoxycyclohexyl]acetamide FORMUL 1KV C22 H33 N3 O5 RESIDUE 1KW 12 END HET 1KW 12 HETNAM 1KW ortho-carborane FORMUL 1KW C2 B10 RESIDUE 1KX 39 CONECT C 4 C12 C13 H HA CONECT N 3 C10 C12 HN CONECT O 2 C08 H16 CONECT C01 3 N01 C02 N03 CONECT N01 2 C01 C11 CONECT C02 3 C01 N02 C10 CONECT N02 2 C02 C03 CONECT C03 3 N02 N03 H03 CONECT N03 3 C01 C03 C04 CONECT C04 4 N03 C05 C09 H04 CONECT N04 2 C10 C11 CONECT C05 3 C04 C06 H05 CONECT N05 3 C11 HN05 HN0A CONECT C06 3 C05 C07 H06 CONECT C07 4 C06 C08 C09 H07 CONECT C08 4 O C07 H08 H18 CONECT C09 4 C04 C07 H09 H09A CONECT C10 3 N C02 N04 CONECT C11 3 N01 N04 N05 CONECT C12 4 C N C13 H12 CONECT C13 4 C C12 H13 H13A CONECT H 1 C CONECT HA 1 C CONECT HN 1 N CONECT H03 1 C03 CONECT H04 1 C04 CONECT H05 1 C05 CONECT HN05 1 N05 CONECT HN0A 1 N05 CONECT H06 1 C06 CONECT H07 1 C07 CONECT H09 1 C09 CONECT H09A 1 C09 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H16 1 O CONECT H08 1 C08 CONECT H18 1 C08 END HET 1KX 39 HETSYN 1KX Abacavir HETNAM 1KX {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl] HETNAM 2 1KX cyclopent-2-en-1-yl}methanol FORMUL 1KX C14 H18 N6 O1 RESIDUE 1KY 63 CONECT C 3 O CA NBH CONECT N 3 CA CBF SBJ CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CAM HB HBA CONECT CAA 4 OAT HAA HAAA HAAB CONECT CAB 4 OAU HAB HABA HABB CONECT OAD 1 CBC CONECT OAE 1 SBJ CONECT OAF 1 SBJ CONECT CAG 3 CAH CAY HAG CONECT CAH 3 CAG CBA HAH CONECT CAI 3 CAJ CAZ HAI CONECT CAJ 3 CAI CBD HAJ CONECT CAK 3 CAY CBB HAK CONECT CAL 3 CAZ CBE HAL CONECT CAM 4 CB CAO HAM HAMA CONECT CAN 4 CAQ OAV HAN HANA CONECT CAO 4 CAM CBF HAO HAOA CONECT CAQ 4 CAN NBH HAQ HAQA CONECT CAR 4 CBF NBH HAR HARA CONECT NAS 3 CBC CBD HNAS CONECT OAT 2 CAA CBA CONECT OAU 2 CAB CBB CONECT OAV 2 CAN CAY CONECT SAW 2 CBC CBE CONECT CAY 3 CAG CAK OAV CONECT CAZ 3 CAI CAL SBJ CONECT CBA 3 CAH OAT CBB CONECT CBB 3 CAK OAU CBA CONECT CBC 3 OAD NAS SAW CONECT CBD 3 CAJ NAS CBE CONECT CBE 3 CAL SAW CBD CONECT CBF 4 N CAO CAR HBF CONECT NBH 3 C CAQ CAR CONECT SBJ 4 N OAE OAF CAZ CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HNAS 1 NAS CONECT HBF 1 CBF END HET 1KY 63 HETNAM 1KY 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9 HETNAM 2 1KY -diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol HETNAM 3 1KY -2(3H)-one FORMUL 1KY C24 H27 N3 O7 S2 RESIDUE 1KZ 61 CONECT CAB 4 OAU H1 H2 H3 CONECT OAU 2 CAB CBC CONECT CBC 3 OAU CAK CBB CONECT CAK 3 CBC CAZ H4 CONECT CBB 3 CBC OAT CAH CONECT OAT 2 CBB CAA CONECT CAA 4 OAT H5 H6 H7 CONECT CAH 3 CBB CAG H8 CONECT CAG 3 CAH CAZ H9 CONECT CAZ 3 CAK CAG OAW CONECT OAW 2 CAZ CAP CONECT CAP 4 OAW CAO H10 H11 CONECT CAO 4 CAP OAV H12 H13 CONECT OAV 2 CAO C CONECT C 3 OAV O CA CONECT O 1 C CONECT CA 4 C CB N H14 CONECT CB 4 CA CAM H15 H16 CONECT CAM 4 CB CAN H17 H18 CONECT CAN 4 CAM CAR H19 H20 CONECT CAR 4 CAN N H21 H22 CONECT N 3 CA CAR S1 CONECT S1 4 N OAE OAF CBA CONECT OAE 1 S1 CONECT OAF 1 S1 CONECT CBA 3 S1 CAL CAI CONECT CAL 3 CBA CBF H25 CONECT CBF 3 CAL SAX CBE CONECT SAX 2 CBF CBD CONECT CBD 3 SAX OAD NAS CONECT OAD 1 CBD CONECT NAS 3 CBD CBE H26 CONECT CBE 3 CBF NAS CAJ CONECT CAJ 3 CBE CAI H27 CONECT CAI 3 CBA CAJ H28 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 CAN CONECT H20 1 CAN CONECT H21 1 CAR CONECT H22 1 CAR CONECT H25 1 CAL CONECT H26 1 NAS CONECT H27 1 CAJ CONECT H28 1 CAI END HET 1KZ 61 HETNAM 1KZ 2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydr HETNAM 2 1KZ o-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxyla HETNAM 3 1KZ te FORMUL 1KZ C23 H26 N2 O8 S2 RESIDUE 1L0 53 CONECT C13 3 C08 N14 O15 CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C19 F23 CONECT C21 3 C20 C22 H1 CONECT C22 3 C17 C21 H2 CONECT C26 4 C25 C27 H3 H4 CONECT C01 3 C02 N06 H5 CONECT C02 3 C01 C03 C25 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 C07 CONECT C05 3 C04 N06 N10 CONECT C07 3 C04 C08 N24 CONECT C08 3 C13 C07 C09 CONECT C09 3 C08 N10 O12 CONECT C16 4 C17 N14 H7 H8 CONECT C18 3 C17 C19 F32 CONECT C19 3 C20 C18 H9 CONECT C25 4 C26 C02 H10 H11 CONECT C27 3 C26 N28 O29 CONECT C30 4 N28 H12 H13 H14 CONECT C31 4 N28 H15 H16 H17 CONECT F23 1 C20 CONECT F32 1 C18 CONECT N06 2 C01 C05 CONECT N10 3 C05 C09 O11 CONECT N14 3 C13 C16 H18 CONECT N24 3 C07 H19 H20 CONECT N28 3 C27 C30 C31 CONECT O11 2 N10 H21 CONECT O12 1 C09 CONECT O15 1 C13 CONECT O29 1 C27 CONECT H1 1 C21 CONECT H2 1 C22 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C01 CONECT H6 1 C03 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C19 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C30 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 N14 CONECT H19 1 N24 CONECT H20 1 N24 CONECT H21 1 O11 END HET 1L0 53 HETNAM 1L0 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[3-( HETNAM 2 1L0 dimethylamino)-3-oxidanylidene-propyl]-1-oxidanyl-2-oxi HETNAM 3 1L0 danylidene-1,8-naphthyridine-3-carboxamide FORMUL 1L0 C21 H21 F2 N5 O4 RESIDUE 1L1 34 CONECT C17 3 C18 O21 OXT CONECT C18 4 C17 N19 C20 H15 CONECT N19 3 C18 S28 H16 CONECT C20 4 C18 C25 H17 H18 CONECT O21 1 C17 CONECT C22 4 C23 C27 H19 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C23 C25 H23 H24 CONECT C25 4 C20 C24 C26 H25 CONECT C26 4 C25 C27 H26 H27 CONECT C27 4 C22 C26 H28 H29 CONECT S28 4 N19 N29 O30 O31 CONECT N29 3 S28 H30 H31 CONECT O30 1 S28 CONECT O31 1 S28 CONECT H15 1 C18 CONECT H16 1 N19 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C22 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C26 CONECT H28 1 C27 CONECT H29 1 C27 CONECT H30 1 N29 CONECT H31 1 N29 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT END HET 1L1 34 HETNAM 1L1 3-cyclohexyl-N-sulfamoyl-D-alanine FORMUL 1L1 C9 H18 N2 O4 S1 RESIDUE 1L2 135 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAL CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C54 4 C55 CBE H54 H54A CONECT C55 4 C54 H55 H55A H55B CONECT CAL 4 O1 CAM HAL HALA CONECT CAM 4 CAL OAN CBF HAM CONECT OAN 2 CAM CAO CONECT CAO 3 OAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 4 CAO CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 3 CAW CAY HAX CONECT CAY 3 CAX CAZ HAY CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 C54 CBD HBE HBEA CONECT CBF 4 CAM OBG HBF HBFA CONECT OBG 2 CBF CBH CONECT CBH 3 OBG OBI CBJ CONECT OBI 1 CBH CONECT CBJ 4 CBH CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 3 CBS CBU HBT CONECT CBU 3 CBT CBV HBU CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBZ HBX HBXA CONECT CBZ 4 CBX CCA HBZ HBZA CONECT CCA 4 CBZ HCA HCAA HCAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H54 1 C54 CONECT H54A 1 C54 CONECT H55 1 C55 CONECT H55A 1 C55 CONECT H55B 1 C55 CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBU 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA END HET 1L2 135 HETSYN 1L2 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn- HETSYN 2 1L2 glycerol HETNAM 1L2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9- HETNAM 2 1L2 enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate FORMUL 1L2 C45 H80 O10 RESIDUE 1L3 73 CONECT C10 3 C09 C11 H1 CONECT C15 3 C14 C16 H2 CONECT C17 4 C16 H3 H4 H5 CONECT C20 3 C21 C19 H6 CONECT C21 3 C20 C22 C23 CONECT C22 4 C21 H7 H8 H9 CONECT C24 4 C23 C25 H10 H11 CONECT C26 3 C28 C25 C27 CONECT C28 4 C26 C29 H12 H13 CONECT C01 4 C02 H14 H15 H16 CONECT C02 3 C01 C03 C12 CONECT C03 3 C02 C04 C14 CONECT C04 3 C03 C06 O05 CONECT C06 3 C04 C07 C11 CONECT C07 3 C06 C08 H17 CONECT C08 3 C07 C09 H18 CONECT C09 3 C10 C08 H19 CONECT C11 3 C10 C06 C12 CONECT C12 3 C02 C11 O13 CONECT C14 4 C15 C03 H20 H21 CONECT C16 3 C15 C17 C18 CONECT C18 4 C16 C19 H22 H23 CONECT C19 4 C20 C18 H24 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C25 3 C24 C26 H28 CONECT C27 4 C26 H29 H30 H31 CONECT C29 4 C28 C30 H32 H33 CONECT C30 3 C29 C31 H34 CONECT C31 3 C30 C32 C33 CONECT C32 4 C31 H35 H36 H37 CONECT C33 4 C31 H38 H39 H40 CONECT O05 1 C04 CONECT O13 1 C12 CONECT H1 1 C10 CONECT H2 1 C15 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C20 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C01 CONECT H15 1 C01 CONECT H16 1 C01 CONECT H17 1 C07 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C18 CONECT H23 1 C18 CONECT H24 1 C19 CONECT H25 1 C19 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C25 CONECT H29 1 C27 CONECT H30 1 C27 CONECT H31 1 C27 CONECT H32 1 C29 CONECT H33 1 C29 CONECT H34 1 C30 CONECT H35 1 C32 CONECT H36 1 C32 CONECT H37 1 C32 CONECT H38 1 C33 CONECT H39 1 C33 CONECT H40 1 C33 END HET 1L3 73 HETSYN 1L3 vitamin K2 HETNAM 1L3 Menaquinone-4 FORMUL 1L3 C31 H40 O2 RESIDUE 1L4 57 CONECT NAA 1 CAF CONECT CAF 2 NAA CAX CONECT CAX 3 CAF CD2 CAH CONECT CD2 3 CAX CG H1 CONECT CAH 3 CAX CAG H2 CONECT CAG 3 CAH CD1 H3 CONECT CD1 3 CAG CG H4 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H5 H6 CONECT CA 4 CB C N H7 CONECT C 3 CA O NBE CONECT O 1 C CONECT NBE 3 C CAR CAS CONECT CAR 4 NBE CAM H8 H9 CONECT CAM 4 CAR CAN H10 H11 CONECT CAN 4 CAM CAS H12 H13 CONECT CAS 4 NBE CAN H14 H15 CONECT N 3 CA S1 H16 CONECT S1 4 N OAC OAD CBB CONECT OAC 1 S1 CONECT OAD 1 S1 CONECT CBB 3 S1 CAL CAK CONECT CAL 3 CBB CBA H19 CONECT CBA 3 CAL CAP CBC CONECT CAP 4 CBA CAO H20 H21 CONECT CAO 4 CAP NAU H22 H23 CONECT NAU 3 CAO CAQ H24 CONECT CAQ 4 NAU CBC H26 H27 CONECT CBC 3 CBA CAQ CAY CONECT CAY 3 CBC FAE CAK CONECT FAE 1 CAY CONECT CAK 3 CBB CAY H28 CONECT H1 1 CD2 CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CD1 CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 N CONECT H19 1 CAL CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 NAU CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAK END HET 1L4 57 HETNAM 1L4 N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)prop HETNAM 2 1L4 an-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulf HETNAM 3 1L4 onamide FORMUL 1L4 C23 H25 F1 N4 O3 S1 RESIDUE 1L5 21 CONECT C1 3 C2 C8 C CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C2 C6 H5 CONECT C8 3 C1 N H6 CONECT O1 1 N CONECT N 3 C8 O1 O CONECT O 1 N CONECT C 4 C1 H7 H8 H9 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C END HET 1L5 21 HETNAM 1L5 [(1E)-1-nitroprop-1-en-2-yl]benzene FORMUL 1L5 C9 H9 N O2 RESIDUE 1L6 59 CONECT N3 2 N4 C2 CONECT C7 4 C5 H1 H2 H3 CONECT C6 4 C5 H4 H5 H6 CONECT C9 4 C8 H7 H8 H9 CONECT C13 3 C18 C14 H10 CONECT C20 3 C21 N19 H11 CONECT C21 3 C20 N22 H12 CONECT C8 4 C9 C5 H13 H14 CONECT C18 3 C13 C17 H15 CONECT C16 3 C17 C15 H16 CONECT C26 3 O31 C1 N27 CONECT O31 1 C26 CONECT C1 3 C26 N4 C12 CONECT N4 3 N3 C1 C10 CONECT C10 4 N4 C11 H17 H18 CONECT C11 4 C10 O25 H19 H20 CONECT O25 2 C11 H21 CONECT N27 3 C26 C28 H22 CONECT C28 4 N27 C29 H23 H24 CONECT C29 3 C28 N30 C17 CONECT N30 2 C29 C12 CONECT C12 3 C1 N30 C2 CONECT C2 3 N3 C12 C5 CONECT C5 4 C7 C6 C8 C2 CONECT C17 3 C18 C16 C29 CONECT C15 3 C16 C14 H27 CONECT C14 3 C13 C15 N19 CONECT N19 3 C20 C14 C23 CONECT C23 3 N19 C24 N22 CONECT C24 4 C23 H28 H29 H30 CONECT N22 2 C21 C23 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C13 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C18 CONECT H16 1 C16 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 O25 CONECT H22 1 N27 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H27 1 C15 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C24 END HET 1L6 59 HETNAM 1L6 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methy HETNAM 2 1L6 l-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1 HETNAM 3 1L6 ,4]diazepin-8(1H)-one FORMUL 1L6 C23 H28 N6 O2 RESIDUE 1L7 33 CONECT C10 3 C13 C09 C11 CONECT N12 1 C11 CONECT C13 3 C10 C14 H2 CONECT C15 3 C14 C16 H4 CONECT C01 3 C02 C06 H5 CONECT C02 3 C01 C03 H6 CONECT C03 3 C02 C04 H7 CONECT C04 3 C03 C05 H8 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H9 CONECT C07 4 C05 N08 H10 H11 CONECT N08 3 C07 C09 H12 CONECT C09 3 C10 N08 O20 CONECT C11 2 C10 N12 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 N17 H13 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 H14 CONECT C19 3 C14 C18 H15 CONECT O20 1 C09 CONECT H2 1 C13 CONECT H4 1 C15 CONECT H5 1 C01 CONECT H6 1 C02 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 N08 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1L7 33 HETNAM 1L7 (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide FORMUL 1L7 C16 H13 N3 O1 RESIDUE 1L8 59 CONECT FAE 1 CBG CONECT CBG 4 FAE FAF FAG CBB CONECT FAF 1 CBG CONECT FAG 1 CBG CONECT CBB 3 CBG CD2 CAJ CONECT CD2 3 CBB CG H1 CONECT CAJ 3 CBB CAH H2 CONECT CAH 3 CAJ CD1 H3 CONECT CD1 3 CAH CG H4 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA H5 H6 CONECT CA 4 CB C N H7 CONECT C 3 CA O NBF CONECT O 1 C CONECT NBF 3 C CAR CAS CONECT CAR 4 NBF CAN H8 H9 CONECT CAN 4 CAR CAO H10 H11 CONECT CAO 4 CAN CAS H12 H13 CONECT CAS 4 NBF CAO H14 H15 CONECT N 3 CA SBH H16 CONECT SBH 4 N OAB OAC CBC CONECT OAB 1 SBH CONECT OAC 1 SBH CONECT CBC 3 SBH CAM CAL CONECT CAM 3 CBC CBA H17 CONECT CBA 3 CAM CAQ CBD CONECT CAQ 4 CBA CAP H18 H19 CONECT CAP 4 CAQ NAV H20 H21 CONECT NAV 3 CAP CAT H22 CONECT CAT 4 NAV CBD H24 H25 CONECT CBD 3 CBA CAT CAZ CONECT CAZ 3 CBD FAD CAL CONECT FAD 1 CAZ CONECT CAL 3 CBC CAZ H26 CONECT H1 1 CD2 CONECT H2 1 CAJ CONECT H3 1 CAH CONECT H4 1 CD1 CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 CAR CONECT H9 1 CAR CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAS CONECT H15 1 CAS CONECT H16 1 N CONECT H17 1 CAM CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAP CONECT H21 1 CAP CONECT H22 1 NAV CONECT H24 1 CAT CONECT H25 1 CAT CONECT H26 1 CAL END HET 1L8 59 HETNAM 1L8 8-fluoro-N-{(2R)-1-oxo-1-(pyrrolidin-1-yl)-3-[3-(triflu HETNAM 2 1L8 oromethyl)phenyl]propan-2-yl}-1,2,3,4-tetrahydroisoquin HETNAM 3 1L8 oline-6-sulfonamide FORMUL 1L8 C23 H25 F4 N3 O3 S1 RESIDUE 1L9 173 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ CAX H4 H5 CONECT CAX 4 CAY CAW H6 H7 CONECT CAW 4 CAX CAV H8 H9 CONECT CAV 4 CAW CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAM H26 H27 CONECT CAM 4 CAN CAL H28 H29 CONECT CAL 4 CAM CAK H30 H31 CONECT CAK 4 CAL CAJ H32 H33 CONECT CAJ 4 CAK CAI H34 H35 CONECT CAI 4 CAJ CAH H36 H37 CONECT CAH 4 CAI CAG H38 H39 CONECT CAG 4 CAH CAF H40 H41 CONECT CAF 4 CAG CAE H42 H43 CONECT CAE 4 CAF CAD H44 H45 CONECT CAD 4 CAE CAC H46 H47 CONECT CAC 4 CAD CAB H48 H49 CONECT CAB 4 CAC CAA H50 H51 CONECT CAA 3 CAB OAA N2 CONECT OAA 1 CAA CONECT N2 3 CAA C2 H52 CONECT C2 4 N2 C3 C1 H53 CONECT C3 4 C2 O3 C4 H54 CONECT O3 2 C3 H55 CONECT C4 4 C3 O4 C5 H56 CONECT O4 2 C4 H57 CONECT C5 4 C4 C6 H58 H59 CONECT C6 4 C5 C7 H60 H61 CONECT C7 4 C6 C8 H62 H63 CONECT C8 4 C7 C9 H64 H65 CONECT C9 4 C8 C10 H66 H67 CONECT C10 4 C9 C11 H68 H69 CONECT C11 4 C10 C12 H70 H71 CONECT C12 4 C11 C13 H72 H73 CONECT C13 4 C12 C14 H74 H75 CONECT C14 4 C13 C15 H76 H77 CONECT C15 4 C14 C16 H78 H79 CONECT C16 4 C15 C17 H80 H81 CONECT C17 4 C16 C18 H82 H83 CONECT C18 4 C17 H84 H85 H86 CONECT C1 4 C2 O1A H87 H88 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H89 CONECT O6A 2 C1A C5M CONECT C2A 4 C1A O2A C3A H90 CONECT O2A 2 C2A H91 CONECT C3A 4 C2A O3A C4A H92 CONECT O3A 2 C3A H93 CONECT C4A 4 C3A O4A C5M H94 CONECT O4A 2 C4A H95 CONECT C5M 4 O6A C4A C6A H96 CONECT C6A 4 C5M OAZ H97 H98 CONECT OAZ 2 C6A CCI CONECT CCI 3 OAZ OCK NCJ CONECT OCK 1 CCI CONECT NCJ 3 CCI CCU H99 CONECT CCU 3 NCJ CCL CCT CONECT CCL 3 CCU CCQ H100 CONECT CCQ 3 CCL CCR H101 CONECT CCR 3 CCQ CL1 CCS CONECT CL1 1 CCR CONECT CCS 3 CCR CCT H102 CONECT CCT 3 CCU CCS H103 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAJ CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAI CONECT H38 1 CAH CONECT H39 1 CAH CONECT H40 1 CAG CONECT H41 1 CAG CONECT H42 1 CAF CONECT H43 1 CAF CONECT H44 1 CAE CONECT H45 1 CAE CONECT H46 1 CAD CONECT H47 1 CAD CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAB CONECT H51 1 CAB CONECT H52 1 N2 CONECT H53 1 C2 CONECT H54 1 C3 CONECT H55 1 O3 CONECT H56 1 C4 CONECT H57 1 O4 CONECT H58 1 C5 CONECT H59 1 C5 CONECT H60 1 C6 CONECT H61 1 C6 CONECT H62 1 C7 CONECT H63 1 C7 CONECT H64 1 C8 CONECT H65 1 C8 CONECT H66 1 C9 CONECT H67 1 C9 CONECT H68 1 C10 CONECT H69 1 C10 CONECT H70 1 C11 CONECT H71 1 C11 CONECT H72 1 C12 CONECT H73 1 C12 CONECT H74 1 C13 CONECT H75 1 C13 CONECT H76 1 C14 CONECT H77 1 C14 CONECT H78 1 C15 CONECT H79 1 C15 CONECT H80 1 C16 CONECT H81 1 C16 CONECT H82 1 C17 CONECT H83 1 C17 CONECT H84 1 C18 CONECT H85 1 C18 CONECT H86 1 C18 CONECT H87 1 C1 CONECT H88 1 C1 CONECT H89 1 C1A CONECT H90 1 C2A CONECT H91 1 O2A CONECT H92 1 C3A CONECT H93 1 O3A CONECT H94 1 C4A CONECT H95 1 O4A CONECT H96 1 C5M CONECT H97 1 C6A CONECT H98 1 C6A CONECT H99 1 NCJ CONECT H100 1 CCL CONECT H101 1 CCQ CONECT H102 1 CCS CONECT H103 1 CCT END HET 1L9 173 HETNAM 1L9 N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha HETNAM 2 1L9 -D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]he HETNAM 3 1L9 xacosanamide FORMUL 1L9 C57 H103 Cl1 N2 O10 RESIDUE 1LA 172 CONECT CAZ 4 CAY H1 H2 H3 CONECT CAY 4 CAZ CAX H4 H5 CONECT CAX 4 CAY CAW H6 H7 CONECT CAW 4 CAX CAV H8 H9 CONECT CAV 4 CAW CAU H10 H11 CONECT CAU 4 CAV CAT H12 H13 CONECT CAT 4 CAU CAS H14 H15 CONECT CAS 4 CAT CAR H16 H17 CONECT CAR 4 CAS CAQ H18 H19 CONECT CAQ 4 CAR CAP H20 H21 CONECT CAP 4 CAQ CAO H22 H23 CONECT CAO 4 CAP CAN H24 H25 CONECT CAN 4 CAO CAM H26 H27 CONECT CAM 4 CAN CAL H28 H29 CONECT CAL 4 CAM CAK H30 H31 CONECT CAK 4 CAL CAJ H32 H33 CONECT CAJ 4 CAK CAI H34 H35 CONECT CAI 4 CAJ CAH H36 H37 CONECT CAH 4 CAI CAG H38 H39 CONECT CAG 4 CAH CAF H40 H41 CONECT CAF 4 CAG CAE H42 H43 CONECT CAE 4 CAF CAD H44 H45 CONECT CAD 4 CAE CAC H46 H47 CONECT CAC 4 CAD CAB H48 H49 CONECT CAB 4 CAC CAA H50 H51 CONECT CAA 3 CAB OAA N2 CONECT OAA 1 CAA CONECT N2 3 CAA C2 H52 CONECT C2 4 N2 C3 C1 H53 CONECT C3 4 C2 O3 C4 H54 CONECT O3 2 C3 H55 CONECT C4 4 C3 O4 C5 H56 CONECT O4 2 C4 H57 CONECT C5 4 C4 C6 H58 H59 CONECT C6 4 C5 C7 H60 H61 CONECT C7 4 C6 C8 H62 H63 CONECT C8 4 C7 C9 H64 H65 CONECT C9 4 C8 C10 H66 H67 CONECT C10 4 C9 C11 H68 H69 CONECT C11 4 C10 C12 H70 H71 CONECT C12 4 C11 C13 H72 H73 CONECT C13 4 C12 C14 H74 H75 CONECT C14 4 C13 C15 H76 H77 CONECT C15 4 C14 C16 H78 H79 CONECT C16 4 C15 C17 H80 H81 CONECT C17 4 C16 C18 H82 H83 CONECT C18 4 C17 H84 H85 H86 CONECT C1 4 C2 O1A H87 H88 CONECT O1A 2 C1 C1A CONECT C1A 4 O1A O6A C2A H89 CONECT O6A 2 C1A C5M CONECT C2A 4 C1A O2A C3A H90 CONECT O2A 2 C2A H91 CONECT C3A 4 C2A O3A C4A H92 CONECT O3A 2 C3A H93 CONECT C4A 4 C3A O4A C5M H94 CONECT O4A 2 C4A H95 CONECT C5M 4 O6A C4A C6A H96 CONECT C6A 4 C5M OAZ H97 H98 CONECT OAZ 2 C6A CCI CONECT CCI 3 OAZ OCK NCJ CONECT OCK 1 CCI CONECT NCJ 3 CCI CCU H99 CONECT CCU 3 NCJ CCL CCT CONECT CCL 3 CCU CCQ H100 CONECT CCQ 3 CCL N H101 CONECT N 2 CCQ CCS CONECT CCS 3 N CCT H102 CONECT CCT 3 CCU CCS H103 CONECT H1 1 CAZ CONECT H2 1 CAZ CONECT H3 1 CAZ CONECT H4 1 CAY CONECT H5 1 CAY CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAW CONECT H9 1 CAW CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAU CONECT H13 1 CAU CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H19 1 CAR CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAL CONECT H31 1 CAL CONECT H32 1 CAK CONECT H33 1 CAK CONECT H34 1 CAJ CONECT H35 1 CAJ CONECT H36 1 CAI CONECT H37 1 CAI CONECT H38 1 CAH CONECT H39 1 CAH CONECT H40 1 CAG CONECT H41 1 CAG CONECT H42 1 CAF CONECT H43 1 CAF CONECT H44 1 CAE CONECT H45 1 CAE CONECT H46 1 CAD CONECT H47 1 CAD CONECT H48 1 CAC CONECT H49 1 CAC CONECT H50 1 CAB CONECT H51 1 CAB CONECT H52 1 N2 CONECT H53 1 C2 CONECT H54 1 C3 CONECT H55 1 O3 CONECT H56 1 C4 CONECT H57 1 O4 CONECT H58 1 C5 CONECT H59 1 C5 CONECT H60 1 C6 CONECT H61 1 C6 CONECT H62 1 C7 CONECT H63 1 C7 CONECT H64 1 C8 CONECT H65 1 C8 CONECT H66 1 C9 CONECT H67 1 C9 CONECT H68 1 C10 CONECT H69 1 C10 CONECT H70 1 C11 CONECT H71 1 C11 CONECT H72 1 C12 CONECT H73 1 C12 CONECT H74 1 C13 CONECT H75 1 C13 CONECT H76 1 C14 CONECT H77 1 C14 CONECT H78 1 C15 CONECT H79 1 C15 CONECT H80 1 C16 CONECT H81 1 C16 CONECT H82 1 C17 CONECT H83 1 C17 CONECT H84 1 C18 CONECT H85 1 C18 CONECT H86 1 C18 CONECT H87 1 C1 CONECT H88 1 C1 CONECT H89 1 C1A CONECT H90 1 C2A CONECT H91 1 O2A CONECT H92 1 C3A CONECT H93 1 O3A CONECT H94 1 C4A CONECT H95 1 O4A CONECT H96 1 C5M CONECT H97 1 C6A CONECT H98 1 C6A CONECT H99 1 NCJ CONECT H100 1 CCL CONECT H101 1 CCQ CONECT H102 1 CCS CONECT H103 1 CCT END HET 1LA 172 HETNAM 1LA N-[(2S,3S,4R)-3,4-dihydroxy-1-{[6-O-(pyridin-4-ylcarbam HETNAM 2 1LA oyl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexaco HETNAM 3 1LA sanamide FORMUL 1LA C56 H103 N3 O10 RESIDUE 1LB 26 CONECT C01 4 C02 C04 C07 H011 CONECT C02 2 C01 N03 CONECT N03 1 C02 CONECT C04 3 C01 N05 O06 CONECT N05 3 C04 H051 H052 CONECT O06 1 C04 CONECT C07 4 C01 C08 H071 H072 CONECT C08 3 C07 C09 C16 CONECT C09 3 C08 C10 H091 CONECT C10 3 C09 C11 H101 CONECT C11 3 C10 N12 C15 CONECT N12 3 C11 N13 H121 CONECT N13 2 N12 C14 CONECT C14 3 N13 C15 H141 CONECT C15 3 C11 C14 C16 CONECT C16 3 C08 C15 H161 CONECT H011 1 C01 CONECT H051 1 N05 CONECT H052 1 N05 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H121 1 N12 CONECT H141 1 C14 CONECT H161 1 C16 END HET 1LB 26 HETNAM 1LB (2S)-2-cyano-3-(1H-indazol-5-yl)propanamide FORMUL 1LB C11 H10 N4 O RESIDUE 1LC 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 C16 CONECT C03 3 C02 C04 C15 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 C13 CONECT C06 4 C05 C07 H062 H061 CONECT C07 4 C06 C08 C10 H071 CONECT C08 2 C07 N09 CONECT N09 1 C08 CONECT C10 3 C07 N11 O12 CONECT N11 3 C10 H112 H111 CONECT O12 1 C10 CONECT C13 3 C05 C14 H131 CONECT C14 3 C13 C15 H141 CONECT C15 3 C03 C14 H151 CONECT C16 3 C02 C17 C24 CONECT C17 3 C16 N18 H171 CONECT N18 3 C17 C19 H181 CONECT C19 3 N18 N20 C24 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 H211 CONECT C22 3 C21 C23 H1 CONECT C23 3 C22 C24 H231 CONECT C24 3 C16 C19 C23 CONECT H041 1 C04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H071 1 C07 CONECT H112 1 N11 CONECT H111 1 N11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H181 1 N18 CONECT H211 1 C21 CONECT H1 1 C22 CONECT H231 1 C23 END HET 1LC 38 HETNAM 1LC (2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbony HETNAM 2 1LC l)phenyl]propanamide FORMUL 1LC C18 H14 N4 O2 RESIDUE 1LD 13 CONECT N1 3 C6 C2 H1 CONECT C6 3 N1 C5 H2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H3 H4 CONECT C5 3 C6 C4 F CONECT F 1 C5 CONECT H1 1 N1 CONECT H2 1 C6 CONECT H3 1 N4 CONECT H4 1 N4 END HET 1LD 13 HETSYN 1LD 4-amino-5-fluoropyrimidin-2(1H)-one HETNAM 1LD 5-fluorocytosine FORMUL 1LD C4 H4 F1 N3 O1 RESIDUE 1LE 61 CONECT O01 1 C02 CONECT C02 3 O01 N03 C09 CONECT N03 3 C02 C04 H031 CONECT C04 4 N03 C05 C06 C07 CONECT C05 4 C04 H052 H053 H051 CONECT C06 4 C04 H063 H061 H062 CONECT C07 4 C04 O08 H071 H072 CONECT O08 2 C07 H081 CONECT C09 4 C02 C10 C12 H091 CONECT C10 2 C09 N11 CONECT N11 1 C10 CONECT C12 4 C09 C13 H121 H122 CONECT C13 3 C12 C14 C33 CONECT C14 3 C13 C15 H141 CONECT C15 3 C14 C16 H151 CONECT C16 3 C15 N17 C32 CONECT N17 3 C16 N18 H171 CONECT N18 2 N17 C19 CONECT C19 3 N18 C20 C32 CONECT C20 3 C19 C21 C31 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H242 H243 H241 CONECT C25 3 C22 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H272 H273 H271 CONECT C28 3 C25 O29 C31 CONECT O29 2 C28 C30 CONECT C30 4 O29 H302 H303 H301 CONECT C31 3 C20 C28 H311 CONECT C32 3 C16 C19 C33 CONECT C33 3 C13 C32 H331 CONECT H031 1 N03 CONECT H052 1 C05 CONECT H053 1 C05 CONECT H051 1 C05 CONECT H063 1 C06 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H081 1 O08 CONECT H091 1 C09 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H171 1 N17 CONECT H211 1 C21 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H241 1 C24 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H271 1 C27 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H331 1 C33 END HET 1LE 61 HETNAM 1LE (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3, HETNAM 2 1LE 4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide FORMUL 1LE C24 H28 N4 O5 RESIDUE 1LF 52 CONECT N1 3 C11 C12 H1 CONECT C10 4 N05 C09 H2 H3 CONECT C13 3 C12 C14 C18 CONECT C15 3 C14 C16 H4 CONECT C17 3 C16 C18 H5 CONECT C01 4 N01 H6 H7 H8 CONECT N01 3 C01 C02 H9 CONECT C02 3 N01 N02 N04 CONECT N02 2 C02 C03 CONECT C03 3 N02 C04 N03 CONECT C04 4 C03 H10 H11 H12 CONECT N03 2 C03 C05 CONECT C05 3 N03 N04 N05 CONECT N04 2 C02 C05 CONECT N05 3 C10 C05 C06 CONECT C06 4 N05 C07 H13 H14 CONECT C07 4 C06 C08 H15 H16 CONECT C08 4 C07 C09 C11 H17 CONECT C09 4 C10 C08 H18 H19 CONECT C11 3 N1 C08 O1 CONECT O1 1 C11 CONECT C12 4 N1 C13 H20 H21 CONECT C14 3 C13 C15 H22 CONECT C16 3 C15 C17 H23 CONECT C18 3 C13 C17 C1 CONECT C1 4 C18 F01 F02 F CONECT F01 1 C1 CONECT F02 1 C1 CONECT F 1 C1 CONECT H1 1 N1 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C15 CONECT H5 1 C17 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H9 1 N01 CONECT H10 1 C04 CONECT H11 1 C04 CONECT H12 1 C04 CONECT H13 1 C06 CONECT H14 1 C06 CONECT H15 1 C07 CONECT H16 1 C07 CONECT H17 1 C08 CONECT H18 1 C09 CONECT H19 1 C09 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C16 END HET 1LF 52 HETNAM 1LF 1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(t HETNAM 2 1LF rifluoromethyl)benzyl]piperidine-4-carboxamide FORMUL 1LF C19 H23 F3 N6 O1 RESIDUE 1LG 50 CONECT C4 4 C1 C9 H41 H42 CONECT C5 3 C2 S7 N10 CONECT C6 2 C2 N11 CONECT C8 4 C3 C12 H81 H82 CONECT C13 3 N10 C14 O15 CONECT C17 3 C14 C19 CL20 CONECT C22 3 C18 C19 CL26 CONECT C28 4 N23 C30 H281 H282 CONECT C1 3 C4 C2 C3 CONECT C2 3 C5 C6 C1 CONECT C3 3 C8 C1 S7 CONECT S7 2 C5 C3 CONECT C9 4 C4 C12 H91 H92 CONECT N10 3 C5 C13 H10 CONECT N11 1 C6 CONECT C12 4 C8 C9 H121 H122 CONECT C14 3 C13 C17 C16 CONECT O15 1 C13 CONECT C16 3 C14 C18 H16 CONECT C18 3 C22 C16 S21 CONECT C19 3 C17 C22 H19 CONECT CL20 1 C17 CONECT S21 4 C18 N23 O24 O25 CONECT N23 3 C28 S21 C27 CONECT O24 1 S21 CONECT O25 1 S21 CONECT CL26 1 C22 CONECT C27 4 N23 C29 H271 H272 CONECT C29 4 C27 O31 H291 H292 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C29 C30 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H10 1 N10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 END HET 1LG 50 HETNAM 1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHE HETNAM 2 1LG N-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE FORMUL 1LG C20 H19 Cl2 N3 O4 S2 RESIDUE 1LH 57 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 N5 C21 H3 CONECT N5 4 C3 C8 HN5 HN5A CONECT C8 4 N5 C10 C11 H8 CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C8 C12 H11 H11A CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 N17 H16 H16A CONECT N17 4 C16 HN17 HN1A HN1B CONECT C21 3 C3 C22 C34 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 CL2 C26 CONECT CL2 1 C24 CONECT C26 3 C24 O27 C34 CONECT O27 2 C26 C28 CONECT C28 3 O27 C29 C33 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT C34 3 C21 C26 F35 CONECT F35 1 C34 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT H8 1 C8 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT HN1B 1 N17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET 1LH 57 HETNAM 1LH (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fl HETNAM 2 1LH uoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium FORMUL 1LH C21 H29 Cl1 F1 N3 O2 2+ RESIDUE 1LI 72 CONECT C4 3 N6 O5 C3 CONECT C7 4 C17 C31 O18 H7 CONECT C8 4 C9 C31 H8 H8A CONECT C10 3 C11 C9 H10 CONECT C13 3 F16 C14 C12 CONECT C17 4 C7 N19 H17 H17A CONECT C20 4 C21 C24 N19 C32 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C34 H22 H22A CONECT C24 3 C20 C28 C23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C24 C27 H28 CONECT F16 1 C13 CONECT C14 3 C13 C9 H14 CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 F15 CONECT F15 1 C11 CONECT C9 3 C8 C10 C14 CONECT C31 4 C7 C8 N6 H31 CONECT N6 3 C4 C31 HN6 CONECT O5 1 C4 CONECT C3 4 C4 H3 H3A H3B CONECT O18 2 C7 HO18 CONECT N19 3 C17 C20 HN19 CONECT C34 4 C22 C33 H34 H34A CONECT C33 4 C34 C32 H33 H33A CONECT C32 4 C20 C33 H32 H32A CONECT C23 3 C24 C25 H23 CONECT C27 3 C26 C28 C29 CONECT C25 3 C26 C23 H25 CONECT C29 4 C27 C30 C2 C1 CONECT C30 4 C29 H30 H30A H30B CONECT C2 4 C29 H2 H2A H2B CONECT C1 4 C29 H1 H1A H1B CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H10 1 C10 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H31 1 C31 CONECT HN6 1 N6 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO18 1 O18 CONECT HN19 1 N19 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 END HET 1LI 72 HETNAM 1LI N-[(1S,2R)-3-{[1-(3-tert-butylphenyl)cyclohexyl]amino}- HETNAM 2 1LI 1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide FORMUL 1LI C28 H38 F2 N2 O2 RESIDUE 1LJ 45 CONECT C4 3 C5 C3 S7 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C10 3 C15 S7 C11 CONECT C13 3 C12 C14 N16 CONECT C15 3 C10 C14 H3 CONECT C17 3 N16 O18 N19 CONECT C20 4 C21 N19 H4 H5 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H6 CONECT C24 3 C23 N25 N27 CONECT C26 3 C21 N25 H7 CONECT C1 3 C6 C2 H8 CONECT C2 3 C1 C3 H9 CONECT C3 3 C4 C2 H10 CONECT S7 4 C4 C10 O8 O9 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C13 C15 H13 CONECT N16 3 C13 C17 H14 CONECT O18 1 C17 CONECT N19 3 C17 C20 H15 CONECT C23 3 C22 C24 H16 CONECT N25 2 C24 C26 CONECT N27 3 C24 H17 H18 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C15 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C26 CONECT H8 1 C1 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 N16 CONECT H15 1 N19 CONECT H16 1 C23 CONECT H17 1 N27 CONECT H18 1 N27 END HET 1LJ 45 HETNAM 1LJ 1-[(6-aminopyridin-3-yl)methyl]-3-[4-(phenylsulfonyl)ph HETNAM 2 1LJ enyl]urea FORMUL 1LJ C19 H18 N4 O3 S1 RESIDUE 1LK 28 CONECT C1 4 C2 C F H1 CONECT C2 4 C1 C3 O8 H2 CONECT C3 4 C2 C4 O H3 CONECT C4 4 C3 O1 H5 H6 CONECT O1 2 C4 P CONECT O2 1 P CONECT O3 2 P H7 CONECT O4 2 P P1 CONECT O5 1 P1 CONECT C 4 C1 O H4 H11 CONECT O 2 C3 C CONECT F 1 C1 CONECT O6 2 P1 H8 CONECT O7 2 P1 H9 CONECT O8 2 C2 H10 CONECT P 4 O1 O2 O3 O4 CONECT P1 4 O4 O5 O6 O7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 O3 CONECT H4 1 C CONECT H11 1 C CONECT H8 1 O6 CONECT H9 1 O7 CONECT H10 1 O8 END HET 1LK 28 HETNAM 1LK 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphono HETNAM 2 1LK oxy)phosphoryl]-D-arabinitol FORMUL 1LK C5 H11 F1 O9 P2 RESIDUE 1LL 45 CONECT C1 4 C2 O5 SAW H11 CONECT C2 4 C1 O2 C3 H6 CONECT O2 2 C2 H5 CONECT C3 4 C2 O3 C4 H7 CONECT O3 2 C3 H8 CONECT C4 4 C3 O4 C5 H1 CONECT O4 2 C4 H9 CONECT C5 4 C4 O5 C6 H2 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H3 H4 CONECT O6 2 C6 H10 CONECT SAW 2 C1 CAL CONECT CAL 4 SAW OAM CAQ H12 CONECT OAM 2 CAL CAN CONECT CAN 4 OAM CAU CAO H13 CONECT CAU 4 CAN OAV H14 H15 CONECT OAV 2 CAU H16 CONECT CAO 4 CAN OAT CAP H17 CONECT OAT 2 CAO H18 CONECT CAP 4 CAO OAS CAQ H19 CONECT OAS 2 CAP H20 CONECT CAQ 4 CAL CAP OAR H21 CONECT OAR 2 CAQ H22 CONECT H11 1 C1 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H1 1 C4 CONECT H9 1 O4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H10 1 O6 CONECT H8 1 O3 CONECT H5 1 O2 CONECT H12 1 CAL CONECT H13 1 CAN CONECT H14 1 CAU CONECT H15 1 CAU CONECT H16 1 OAV CONECT H17 1 CAO CONECT H18 1 OAT CONECT H19 1 CAP CONECT H20 1 OAS CONECT H21 1 CAQ CONECT H22 1 OAR END HET 1LL 45 HETSYN 1LL beta-D-talopyranosyl 1-thio-beta-D-talopyranoside HETNAM 1LL thioditaloside FORMUL 1LL C12 H22 O10 S1 RESIDUE 1LM 19 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 C08 N11 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 N10 H6 CONECT N10 2 C04 C09 CONECT N11 3 C07 H7 H8 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 N11 CONECT H8 1 N11 END HET 1LM 19 HETNAM 1LM quinolin-4-amine FORMUL 1LM C9 H8 N2 RESIDUE 1LN 21 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 H3 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 C06 N07 CONECT C06 3 C01 C05 H4 CONECT N07 3 C05 H5 H6 CONECT C08 4 N04 C09 H7 H8 CONECT C09 4 C08 O10 H9 H10 CONECT O10 2 C09 H11 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 N07 CONECT H6 1 N07 CONECT H7 1 C08 CONECT H8 1 C08 CONECT H9 1 C09 CONECT H10 1 C09 CONECT H11 1 O10 END HET 1LN 21 HETNAM 1LN 2-(2-aminopyridin-1-ium-1-yl)ethanol FORMUL 1LN C7 H11 N2 O1 1+ RESIDUE 1LP 20 CONECT O2 1 C1 CONECT C1 3 O2 C2 H1C1 CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 H3C1 H3C2 H3C3 CONECT C1' 3 C2 C6' C2' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C1' C3' H2' CONECT H1C1 1 C1 CONECT H2 1 C2 CONECT H3C1 1 C3 CONECT H3C2 1 C3 CONECT H3C3 1 C3 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' END HET 1LP 20 HETSYN 1LP (2S)-2-PHENYLPROPANAL HETNAM 1LP TRANYLCYPROMINE FORMUL 1LP C9 H10 O1 RESIDUE 1LQ 18 CONECT CAE 3 CAB C4 H1 CONECT CAB 3 CAE CAC H2 CONECT CAC 3 CAB CAF H3 CONECT CAF 3 CAC C5 H4 CONECT C5 3 CAF C4 C6 CONECT C4 3 CAE C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H5 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 NAA CONECT NAA 3 C6 H6 H7 CONECT H1 1 CAE CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 C2 CONECT H6 1 NAA CONECT H7 1 NAA END HET 1LQ 18 HETNAM 1LQ quinazolin-4-amine FORMUL 1LQ C8 H7 N3 RESIDUE 1LR 30 CONECT OAJ 2 CAC H10 CONECT CAC 3 OAJ CAD CAB CONECT CAD 3 CAC CAG CAE CONECT CAG 3 CAD OAH OAI CONECT OAH 2 CAG H1 CONECT OAI 1 CAG CONECT CAE 3 CAD CAF H2 CONECT CAF 3 CAE CAA H3 CONECT CAA 3 CAF CAB H4 CONECT CAB 3 CAC CAA NAK CONECT NAK 3 CAB CAL H11 CONECT CAL 3 NAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP H5 CONECT CAP 3 CAO CAQ H6 CONECT CAQ 3 CAP CAR H7 CONECT CAR 3 CAQ CAS H8 CONECT CAS 3 CAN CAR H9 CONECT H1 1 OAH CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAA CONECT H5 1 CAO CONECT H6 1 CAP CONECT H7 1 CAQ CONECT H8 1 CAR CONECT H9 1 CAS CONECT H10 1 OAJ CONECT H11 1 NAK END HET 1LR 30 HETNAM 1LR 3-(benzoylamino)-2-hydroxybenzoic acid FORMUL 1LR C14 H11 N1 O4 RESIDUE 1LS 48 CONECT C4 3 C3 N5 H1 CONECT C6 3 C1 N5 H2 CONECT C7 4 C3 N8 H3 H4 CONECT C13 3 C12 C14 H5 CONECT C15 3 C14 C16 S18 CONECT C17 3 C12 C16 H6 CONECT C22 4 N21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 N21 C25 H11 H12 CONECT C1 3 C6 C2 H13 CONECT C2 3 C1 C3 H14 CONECT C3 3 C4 C7 C2 CONECT N5 2 C4 C6 CONECT N8 3 C7 C9 H15 CONECT C9 3 N8 S10 N11 CONECT S10 1 C9 CONECT N11 3 C9 C12 H16 CONECT C12 3 C13 C17 N11 CONECT C14 3 C13 C15 H17 CONECT C16 3 C15 C17 H18 CONECT S18 4 C15 O19 O20 N21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT N21 3 C22 C26 S18 CONECT C23 4 C22 C24 H19 H20 CONECT C25 4 C24 C26 H21 H22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C1 CONECT H14 1 C2 CONECT H15 1 N8 CONECT H16 1 N11 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C23 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C25 END HET 1LS 48 HETNAM 1LS 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmet HETNAM 2 1LS hyl)thiourea FORMUL 1LS C18 H22 N4 O2 S2 RESIDUE 1LT 52 CONECT C1 3 C9 C N CONECT C2 3 S N N1 CONECT C3 3 N1 O N2 CONECT O1 1 C8 CONECT C11 3 C12 C10 H1 CONECT C12 3 C11 N4 H2 CONECT C13 3 C14 C15 N4 CONECT C14 3 C13 C10 H3 CONECT C15 4 C13 C16 C17 C18 CONECT C16 4 C15 H4 H5 H6 CONECT C17 4 C15 H7 H8 H9 CONECT C18 4 C15 F2 F F1 CONECT F2 1 C18 CONECT F 1 C18 CONECT F1 1 C18 CONECT N4 2 C12 C13 CONECT C10 3 C11 C14 C9 CONECT C9 3 C1 C10 S CONECT C 4 C1 H10 H11 H12 CONECT S 2 C2 C9 CONECT N 2 C1 C2 CONECT N1 3 C2 C3 H13 CONECT O 1 C3 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H14 CONECT C8 3 O1 C7 N3 CONECT N3 3 C8 H15 H16 CONECT C6 4 C7 C5 H17 H18 CONECT C5 4 C6 C4 H19 H20 CONECT C4 4 N2 C5 H21 H22 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C CONECT H13 1 N1 CONECT H14 1 C7 CONECT H15 1 N3 CONECT H16 1 N3 CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C5 CONECT H20 1 C5 CONECT H21 1 C4 CONECT H22 1 C4 END HET 1LT 52 HETSYN 1LT Alpelisib HETNAM 1LT (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropa HETNAM 2 1LT n-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-d HETNAM 3 1LT icarboxamide FORMUL 1LT C19 H22 F3 N5 O2 S RESIDUE 1LU 21 CONECT OS 2 CA HOS CONECT CA 4 OS C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT HOS 1 OS CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET 1LU 21 HETNAM 1LU (2S)-2-hydroxy-4-methyl-pentanoic acid FORMUL 1LU C6 H12 O3 RESIDUE 1LW 26 CONECT C01 3 C02 C05 H011 CONECT C02 3 C01 S03 H021 CONECT S03 2 C02 C04 CONECT C04 3 S03 C05 N09 CONECT C05 3 C01 C04 C06 CONECT C06 3 C05 C07 N14 CONECT C07 3 C06 C08 C13 CONECT C08 3 C07 N09 C10 CONECT N09 2 C04 C08 CONECT C10 4 C08 C11 H101 H102 CONECT C11 4 C10 C12 H112 H111 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C07 C12 H132 H131 CONECT N14 3 C06 H142 H141 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H112 1 C11 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H132 1 C13 CONECT H131 1 C13 CONECT H142 1 N14 CONECT H141 1 N14 END HET 1LW 26 HETNAM 1LW 5,6,7,8-tetrahydrothieno[2,3-b]quinolin-4-amine FORMUL 1LW C11 H12 N2 S1 RESIDUE 1LX 17 CONECT C01 3 C02 C09 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 N10 CONECT N04 3 C03 C05 C08 CONECT C05 3 N04 C06 H3 CONECT C06 3 C05 N07 H4 CONECT N07 2 C06 C08 CONECT C08 3 N04 N07 C09 CONECT C09 3 C01 C08 H5 CONECT N10 3 C03 H6 H7 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C05 CONECT H4 1 C06 CONECT H5 1 C09 CONECT H6 1 N10 CONECT H7 1 N10 END HET 1LX 17 HETNAM 1LX imidazo[1,2-a]pyridin-5-amine FORMUL 1LX C7 H7 N3 RESIDUE 1LY 17 CONECT CAC 3 CAD CAH H1 CONECT CAD 3 CAC CAI H2 CONECT CAI 3 CAD NAG NAJ CONECT NAG 2 CAI CAB CONECT CAB 3 NAG CAE H3 CONECT CAE 3 CAB NAJ H4 CONECT NAJ 3 CAI CAE CAF CONECT CAF 3 NAJ CAH H5 CONECT CAH 3 CAC CAF NAA CONECT NAA 3 CAH H6 H7 CONECT H1 1 CAC CONECT H2 1 CAD CONECT H3 1 CAB CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 NAA CONECT H7 1 NAA END HET 1LY 17 HETNAM 1LY imidazo[1,2-a]pyridin-6-amine FORMUL 1LY C7 H7 N3 RESIDUE 1LZ 19 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 N03 H2 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 C09 CONECT C05 3 C01 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H4 CONECT C08 3 C07 C09 C10 CONECT C09 3 C04 C08 H5 CONECT C10 4 C08 O11 H6 H7 CONECT O11 2 C10 H8 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 N03 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O11 END HET 1LZ 19 HETNAM 1LZ 1H-pyrrolo[3,2-b]pyridin-6-ylmethanol FORMUL 1LZ C8 H8 N2 O1 RESIDUE 1M0 75 CONECT CBK 3 CBL CBI H1 CONECT CBL 3 CBK CBM H2 CONECT CBM 3 CBL CBN H3 CONECT CBN 3 CBM CBO H4 CONECT CBO 3 CBN CBI H5 CONECT CBI 3 CBK CBO CBH CONECT CBH 4 CBI NBC H6 H7 CONECT NBC 3 CBH CBB CAY CONECT CBB 3 NBC CBG CBA CONECT CBG 3 CBB CBF H8 CONECT CBF 3 CBG CBE H9 CONECT CBE 3 CBF CBD H10 CONECT CBD 3 CBE CBA H11 CONECT CBA 3 CBB CBD NAZ CONECT NAZ 2 CBA CAY CONECT CAY 3 NBC NAZ CAV CONECT CAV 3 CAY CAU CAW CONECT CAU 3 CAV CAT H12 CONECT CAT 3 CAU CAS H13 CONECT CAW 3 CAV CAX H14 CONECT CAX 3 CAW CAS H15 CONECT CAS 3 CAT CAX OAR CONECT OAR 2 CAS CAQ CONECT CAQ 4 OAR CAJ H16 H17 CONECT CAJ 4 CAQ CBJ NAI H18 CONECT CBJ 4 CAJ CBP H19 H20 CONECT CBP 3 CBJ CBQ H21 CONECT CBQ 3 CBP H23 H24 CONECT NAI 3 CAJ CAE CAH CONECT CAE 3 NAI CAF CAD CONECT CAF 3 CAE CAA H26 CONECT CAA 3 CAF CAB H27 CONECT CAB 3 CAA CAC H28 CONECT CAC 3 CAB CAD H29 CONECT CAD 3 CAE CAC NAG CONECT NAG 2 CAD CAH CONECT CAH 3 NAI NAG CAK CONECT CAK 3 CAH CAL CAP CONECT CAL 3 CAK CAM H30 CONECT CAM 3 CAL CAN H31 CONECT CAN 3 CAM CAO H32 CONECT CAO 3 CAN CAP H33 CONECT CAP 3 CAK CAO H34 CONECT H1 1 CBK CONECT H2 1 CBL CONECT H3 1 CBM CONECT H4 1 CBN CONECT H5 1 CBO CONECT H6 1 CBH CONECT H7 1 CBH CONECT H8 1 CBG CONECT H9 1 CBF CONECT H10 1 CBE CONECT H11 1 CBD CONECT H12 1 CAU CONECT H13 1 CAT CONECT H14 1 CAW CONECT H15 1 CAX CONECT H16 1 CAQ CONECT H17 1 CAQ CONECT H18 1 CAJ CONECT H19 1 CBJ CONECT H20 1 CBJ CONECT H21 1 CBP CONECT H23 1 CBQ CONECT H24 1 CBQ CONECT H26 1 CAF CONECT H27 1 CAA CONECT H28 1 CAB CONECT H29 1 CAC CONECT H30 1 CAL CONECT H31 1 CAM CONECT H32 1 CAN CONECT H33 1 CAO CONECT H34 1 CAP END HET 1M0 75 HETNAM 1M0 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)p HETNAM 2 1M0 ent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole FORMUL 1M0 C38 H32 N4 O1 RESIDUE 1M1 37 CONECT CAS 3 CAT CAR H1 CONECT CAT 3 CAS CAU H2 CONECT CAU 3 CAT CAV H3 CONECT CAV 3 CAU NAW H4 CONECT NAW 2 CAV CAR CONECT CAR 3 CAS NAW CAQ CONECT CAQ 4 CAR NAE NAP H5 CONECT NAE 3 CAQ CAD CAA CONECT CAD 3 NAE CAI CAC CONECT CAI 3 CAD CAH H6 CONECT CAH 3 CAI CAG H7 CONECT CAG 3 CAH CAF H8 CONECT CAF 3 CAG CAC H9 CONECT CAC 3 CAD CAF NAB CONECT NAB 2 CAC CAA CONECT CAA 3 NAE NAB CAJ CONECT CAJ 3 CAA CAK CAO CONECT CAK 3 CAJ CAL H10 CONECT CAL 3 CAK CAM H11 CONECT CAM 3 CAL CAN H12 CONECT CAN 3 CAM CAO H13 CONECT CAO 3 CAJ CAN NAP CONECT NAP 3 CAQ CAO H14 CONECT H1 1 CAS CONECT H2 1 CAT CONECT H3 1 CAU CONECT H4 1 CAV CONECT H5 1 CAQ CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAG CONECT H9 1 CAF CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAN CONECT H14 1 NAP END HET 1M1 37 HETNAM 1M1 (6R)-6-(pyridin-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quin HETNAM 2 1M1 azoline FORMUL 1M1 C19 H14 N4 RESIDUE 1M2 20 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 N04 N11 CONECT N04 3 C03 C05 H5 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 C10 H9 CONECT C10 3 C05 C09 N11 CONECT N11 2 C03 C10 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 N04 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 C09 END HET 1M2 20 HETNAM 1M2 N-methyl-1H-benzimidazol-2-amine FORMUL 1M2 C8 H9 N3 RESIDUE 1M3 71 CONECT O2 1 S1 CONECT S1 4 O2 O1 N7 C21 CONECT O1 1 S1 CONECT N7 3 S1 C23 H1 CONECT C23 4 N7 C26 C25 C24 CONECT C26 4 C23 H2 H3 H4 CONECT C25 4 C23 H5 H6 H7 CONECT C24 4 C23 H8 H9 H10 CONECT C21 3 S1 C20 C22 CONECT C20 3 C21 C19 H11 CONECT C19 3 C20 C18 H12 CONECT C18 3 C19 C17 H13 CONECT C22 3 C21 C17 H14 CONECT C17 3 C18 C22 N1 CONECT N1 3 C17 C1 H15 CONECT C1 3 N1 N3 C2 CONECT N3 2 C1 C4 CONECT C4 3 N3 N2 N4 CONECT N2 2 C4 C3 CONECT C3 3 N2 C2 H16 CONECT C2 3 C1 C3 C5 CONECT C5 4 C2 H17 H18 H19 CONECT N4 3 C4 C6 H20 CONECT C6 3 N4 C11 C7 CONECT C11 3 C6 C10 H21 CONECT C10 3 C11 C9 H22 CONECT C9 3 C10 C8 N5 CONECT C8 3 C9 C7 H23 CONECT C7 3 C6 C8 H24 CONECT N5 3 C9 C15 C12 CONECT C15 4 N5 C14 H25 H26 CONECT C14 4 C15 N6 H27 H28 CONECT N6 3 C14 C16 C13 CONECT C16 4 N6 H30 H31 H32 CONECT C13 4 N6 C12 H33 H34 CONECT C12 4 N5 C13 H35 H36 CONECT H1 1 N7 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C26 CONECT H5 1 C25 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C20 CONECT H12 1 C19 CONECT H13 1 C18 CONECT H14 1 C22 CONECT H15 1 N1 CONECT H16 1 C3 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 C5 CONECT H20 1 N4 CONECT H21 1 C11 CONECT H22 1 C10 CONECT H23 1 C8 CONECT H24 1 C7 CONECT H25 1 C15 CONECT H26 1 C15 CONECT H27 1 C14 CONECT H28 1 C14 CONECT H30 1 C16 CONECT H31 1 C16 CONECT H32 1 C16 CONECT H33 1 C13 CONECT H34 1 C13 CONECT H35 1 C12 CONECT H36 1 C12 END HET 1M3 71 HETNAM 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl HETNAM 2 1M3 )phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide FORMUL 1M3 C26 H35 N7 O2 S1 RESIDUE 1M4 36 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 O10 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 BR1 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 C8 C11 N14 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 O10 C18 C19 CONECT O10 2 C2 C9 CONECT C11 3 C7 N12 O15 CONECT N12 3 C11 C13 C17 CONECT C13 3 N12 N14 N16 CONECT N14 2 C7 C13 CONECT O15 1 C11 CONECT N16 3 C13 H6 H7 CONECT C17 4 N12 H8 H9 H10 CONECT BR1 1 C5 CONECT C18 4 C9 H11 H12 H13 CONECT C19 4 C9 H14 H15 H16 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 N16 CONECT H7 1 N16 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 END HET 1M4 36 HETNAM 1M4 (4R)-2'-amino-6-bromo-1',2,2-trimethyl-2,3-dihydrospiro HETNAM 2 1M4 [chromene-4,4'-imidazol]-5'(1'H)-one FORMUL 1M4 C14 H16 Br1 N3 O2 RESIDUE 1M5 46 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C12 C13 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C5 C9 C14 N17 CONECT C11 3 C1 C21 C25 CONECT C12 4 C8 H6 H7 H8 CONECT C13 4 C8 H9 H10 H11 CONECT C14 3 C10 N15 O19 CONECT N15 3 C14 C16 C20 CONECT C16 3 N15 N17 N18 CONECT N17 2 C10 C16 CONECT N18 3 C16 H12 H13 CONECT O19 1 C14 CONECT C20 4 N15 H14 H15 H16 CONECT C21 3 C11 C22 H17 CONECT C22 3 C21 C23 CL1 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C11 C24 H20 CONECT CL1 1 C22 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 N18 CONECT H13 1 N18 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 END HET 1M5 46 HETNAM 1M5 (4R)-2'-amino-6-(3-chlorophenyl)-1',2,2-trimethyl-2,3-d HETNAM 2 1M5 ihydrospiro[chromene-4,4'-imidazol]-5'(1'H)-one FORMUL 1M5 C20 H20 Cl1 N3 O2 RESIDUE 1M6 47 CONECT C1 3 C2 C6 C15 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT O7 2 C4 C8 CONECT C8 4 O7 C9 C24 C25 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C5 C9 C11 N14 CONECT C11 3 C10 N12 O23 CONECT N12 3 C11 C13 C16 CONECT C13 3 N12 N14 N17 CONECT N14 2 C10 C13 CONECT C15 3 C1 C18 C22 CONECT C16 4 N12 H6 H7 H8 CONECT N17 3 C13 H9 H10 CONECT C18 3 C15 C19 H11 CONECT C19 3 C18 C20 C26 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 C22 H13 CONECT C22 3 C15 C21 H14 CONECT O23 1 C11 CONECT C24 4 C8 H15 H16 H17 CONECT C25 4 C8 H18 H19 H20 CONECT C26 2 C19 N27 CONECT N27 1 C26 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H10 1 N17 CONECT H11 1 C18 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C25 END HET 1M6 47 HETNAM 1M6 3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxo-1',2,3,5'-tetr HETNAM 2 1M6 ahydrospiro[chromene-4,4'-imidazol]-6-yl]benzonitrile FORMUL 1M6 C21 H20 N4 O2 RESIDUE 1M7 46 CONECT C1 3 C2 C6 C11 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H3 CONECT C7 4 C4 C8 H4 H5 CONECT C8 4 C7 C9 C24 C25 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C5 C9 C12 N15 CONECT C11 3 C1 C19 C23 CONECT C12 3 C10 N13 O16 CONECT N13 3 C12 C14 C17 CONECT C14 3 N13 N15 N18 CONECT N15 2 C10 C14 CONECT O16 1 C12 CONECT C17 4 N13 H8 H9 H10 CONECT N18 3 C14 H11 H12 CONECT C19 3 C11 N20 H13 CONECT N20 2 C19 C21 CONECT C21 3 N20 N22 H14 CONECT N22 2 C21 C23 CONECT C23 3 C11 N22 H15 CONECT C24 4 C8 H16 H17 H18 CONECT C25 4 C8 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 N18 CONECT H12 1 N18 CONECT H13 1 C19 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 END HET 1M7 46 HETNAM 1M7 (4R)-2-amino-1,3',3'-trimethyl-7'-(pyrimidin-5-yl)-3',4 HETNAM 2 1M7 '-dihydro-2'H-spiro[imidazole-4,1'-naphthalen]-5(1H)-on HETNAM 3 1M7 e FORMUL 1M7 C19 H21 N5 O1 RESIDUE 1M8 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C9 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 N8 CONECT C7 4 C5 H4 H5 H6 CONECT N8 3 C6 C15 H7 CONECT C9 3 C2 N10 O11 CONECT N10 3 C9 C12 H8 CONECT O11 1 C9 CONECT C12 4 N10 C13 C14 H9 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C12 C13 H12 H13 CONECT C15 3 N8 C16 O21 CONECT C16 3 C15 C17 S20 CONECT C17 3 C16 C18 H14 CONECT C18 3 C17 C19 H15 CONECT C19 3 C18 S20 C22 CONECT S20 2 C16 C19 CONECT O21 1 C15 CONECT C22 3 C19 C23 C27 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C22 C26 CL1 CONECT CL1 1 C27 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N8 CONECT H8 1 N10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 END HET 1M8 47 HETNAM 1M8 5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl HETNAM 2 1M8 phenyl]thiophene-2-carboxamide FORMUL 1M8 C22 H19 Cl1 N2 O2 S1 RESIDUE 1M9 61 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 C28 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 C7 H10 CONECT C7 3 C6 O8 N10 CONECT O8 1 C7 CONECT C9 4 N10 C29 C30 H11 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H15 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 C27 CONECT C27 4 C26 F31 F32 F33 CONECT C28 4 C3 H20 H21 H22 CONECT C29 4 C9 H23 H24 H25 CONECT C30 4 C9 H26 H27 H28 CONECT F31 1 C27 CONECT F32 1 C27 CONECT F33 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 O19 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C30 CONECT H27 1 C30 CONECT H28 1 C30 END HET 1M9 61 HETNAM 1M9 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami HETNAM 2 1M9 no}-5-[2-(trifluoromethyl)phenoxy]benzoic acid FORMUL 1M9 C25 H28 F3 N1 O4 RESIDUE 1MA 40 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 2 C6 HN61 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT H2 1 C2 END HET 1MA 40 HETNAM 1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 1MA C11 H16 N5 O7 P1 RESIDUE 1MB 43 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H4 H5 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H6 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H8 CONECT C16 3 C11 C15 H9 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 N22 C26 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1MB 43 HETNAM 1MB 1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2 HETNAM 2 1MB -yl]oxy}quinazolin-4(1H)-one FORMUL 1MB C21 H12 F5 N3 O2 RESIDUE 1MC 16 CONECT N3 2 C4 C2 CONECT C4 3 N3 N4 C5 CONECT N1 3 CN1 C2 C6 CONECT CN1 4 N1 H11 H12 H13 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H11 1 CN1 CONECT H12 1 CN1 CONECT H13 1 CN1 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1MC 16 HETNAM 1MC 1-METHYLCYTOSINE FORMUL 1MC C5 H7 N3 O1 RESIDUE 1MD 47 CONECT C1 3 C2 C4 C14 CONECT C2 3 C1 C3 C15 CONECT C3 3 C2 N4 C13 CONECT N4 2 C3 C6 CONECT C4 3 C1 C6 C9 CONECT C6 3 N4 C4 C5 CONECT C5 4 C6 N1 H1 H2 CONECT N1 3 C5 C9 C10 CONECT C9 3 C4 N1 O1 CONECT C10 4 N1 C7 H3 H4 CONECT C7 3 C10 N2 O2 CONECT C13 4 C3 H5 H6 H7 CONECT C14 3 C1 C17 C21 CONECT C15 4 C2 N16 H8 H9 CONECT N16 3 C15 H10 H11 CONECT C17 3 C14 C18 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C18 C20 CL2 CONECT C20 3 C19 C21 H15 CONECT C21 3 C14 C20 CL1 CONECT CL1 1 C21 CONECT CL2 1 C19 CONECT N2 3 C7 C25 C8 CONECT C25 4 N2 H16 H17 H18 CONECT O2 1 C7 CONECT O1 1 C9 CONECT C8 4 N2 H19 H20 H21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 N16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C8 END HET 1MD 47 HETNAM 1MD 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-ox HETNAM 2 1MD o-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimeth HETNAM 3 1MD ylacetamide FORMUL 1MD C19 H20 Cl2 N4 O2 RESIDUE 1ME 20 CONECT CAN 4 SAM HAN1 HAN2 HAN3 CONECT SAM 2 CAN CAK CONECT CAK 4 SAM CAO CAJ HAK CONECT CAO 4 CAK HAO1 HAO2 HAO3 CONECT CAJ 4 CAK CAP NAI HAJ CONECT CAP 3 CAJ OAR OAQ CONECT OAR 2 CAP HAR CONECT OAQ 1 CAP CONECT NAI 3 CAJ HAI H2 CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAN3 1 CAN CONECT HAK 1 CAK CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAJ 1 CAJ CONECT HAI 1 NAI CONECT HAR 1 OAR CONECT H2 1 NAI END HET 1ME 20 HETNAM 1ME (2S)-2-AMINO-3-METHYLSULFANYL-BUTANOIC ACID FORMUL 1ME C5 H11 N O2 S RESIDUE 1MF 86 CONECT OAD 2 CBK H1 CONECT CBK 3 OAD OAB CBP CONECT OAB 1 CBK CONECT CBP 3 CBK CAU CAT CONECT CAU 3 CBP CAM H2 CONECT CAM 3 CAU CBM H3 CONECT CAT 3 CBP CAL H4 CONECT CAL 3 CAT CBM H5 CONECT CBM 3 CAM CAL CBG CONECT CBG 4 CBM NBU H6 H7 CONECT NBU 3 CBG CBD CBE CONECT CBD 4 NBU CBA H9 H10 CONECT CBA 4 CBD CAZ H11 H12 CONECT CAZ 4 CBA CBB H13 H14 CONECT CBB 4 CAZ CBJ H15 H16 CONECT CBJ 3 CBB OAC OAA CONECT OAC 1 CBJ CONECT OAA 2 CBJ H17 CONECT CBE 4 NBU CBC H18 H19 CONECT CBC 4 CBE CBS H20 H21 CONECT CBS 3 CBC CAP CBT CONECT CAP 3 CBS CAH H22 CONECT CAH 3 CAP CAI H23 CONECT CAI 3 CAH CAQ H24 CONECT CAQ 3 CAI CBT H25 CONECT CBT 3 CBS CAQ OBH CONECT OBH 2 CBT CBF CONECT CBF 4 OBH CBL H26 H27 CONECT CBL 3 CBF CAO CAN CONECT CAO 3 CBL CAW H28 CONECT CAW 3 CAO CBQ H29 CONECT CBQ 3 CAW CAV CBR CONECT CAV 3 CBQ CAN H30 CONECT CAN 3 CBL CAV H31 CONECT CBR 3 CBQ CAY CAX CONECT CAY 3 CBR CAS H32 CONECT CAS 3 CAY CBO H33 CONECT CBO 3 CAS CAR OBI CONECT CAR 3 CBO CAX H34 CONECT CAX 3 CBR CAR H35 CONECT OBI 2 CBO CBN CONECT CBN 3 OBI CAJ CAK CONECT CAJ 3 CBN CAF H36 CONECT CAF 3 CAJ CAE H37 CONECT CAE 3 CAF CAG H38 CONECT CAG 3 CAE CAK H39 CONECT CAK 3 CBN CAG H40 CONECT H1 1 OAD CONECT H2 1 CAU CONECT H3 1 CAM CONECT H4 1 CAT CONECT H5 1 CAL CONECT H6 1 CBG CONECT H7 1 CBG CONECT H9 1 CBD CONECT H10 1 CBD CONECT H11 1 CBA CONECT H12 1 CBA CONECT H13 1 CAZ CONECT H14 1 CAZ CONECT H15 1 CBB CONECT H16 1 CBB CONECT H17 1 OAA CONECT H18 1 CBE CONECT H19 1 CBE CONECT H20 1 CBC CONECT H21 1 CBC CONECT H22 1 CAP CONECT H23 1 CAH CONECT H24 1 CAI CONECT H25 1 CAQ CONECT H26 1 CBF CONECT H27 1 CBF CONECT H28 1 CAO CONECT H29 1 CAW CONECT H30 1 CAV CONECT H31 1 CAN CONECT H32 1 CAY CONECT H33 1 CAS CONECT H34 1 CAR CONECT H35 1 CAX CONECT H36 1 CAJ CONECT H37 1 CAF CONECT H38 1 CAE CONECT H39 1 CAG CONECT H40 1 CAK END HET 1MF 86 HETNAM 1MF 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)met HETNAM 2 1MF hoxy]phenyl}ethyl)amino]methyl}benzoic acid FORMUL 1MF C40 H39 N1 O6 RESIDUE 1MG 41 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 CM1 C2 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 1MG 41 HETNAM 1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 1MG C11 H16 N5 O8 P1 RESIDUE 1MH 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA C6 H5 H6 CONECT C6 3 CB C7 C11 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C6 C10 H10 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C11 CONECT HXT 1 OXT END HET 1MH 22 HETNAM 1MH 3-pyridin-3-yl-L-alanine FORMUL 1MH C8 H10 N2 O2 RESIDUE 1MI 20 CONECT C1 4 C4 C H1 H2 CONECT C2 4 C O H3 H4 CONECT C3 4 C O1 H5 H6 CONECT C4 4 C1 O2 H7 H8 CONECT O2 2 C4 H9 CONECT C 4 C1 C2 C3 H10 CONECT O1 2 C3 H11 CONECT O 2 C2 H12 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 O2 CONECT H10 1 C CONECT H11 1 O1 CONECT H12 1 O END HET 1MI 20 HETNAM 1MI 2-(hydroxymethyl)butane-1,4-diol FORMUL 1MI C5 H12 O3 RESIDUE 1MJ 17 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 N03 H2 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 C09 CONECT C05 3 C01 C04 N06 CONECT N06 2 C05 C07 CONECT C07 3 N06 C08 H4 CONECT C08 3 C07 C09 C10 CONECT C09 3 C04 C08 H5 CONECT C10 3 C08 O11 H7 CONECT O11 1 C10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 N03 CONECT H4 1 C07 CONECT H5 1 C09 CONECT H7 1 C10 END HET 1MJ 17 HETNAM 1MJ 1H-pyrrolo[3,2-b]pyridine-6-carbaldehyde FORMUL 1MJ C8 H6 N2 O1 RESIDUE 1MK 51 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 N1 CONECT C6 3 C5 S1 N2 CONECT N1 3 C1 C5 OS1 CONECT C7 3 C8 C12 N2 CONECT S1 2 C6 OS1 CONECT OS1 9 N1 S1 C13 C14 CONECT OS1 9 C15 C16 C17 C18 CONECT OS1 9 CL1 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 F1 CONECT C11 3 C10 C12 H7 CONECT C12 3 C7 C11 H8 CONECT C13 4 OS1 C14 C18 C19 CONECT C14 4 OS1 C13 C15 H201 CONECT C15 4 OS1 C14 C16 H211 CONECT C16 4 OS1 C15 C17 C20 CONECT C17 4 OS1 C16 C18 H221 CONECT N2 3 C6 C7 H12 CONECT C18 4 OS1 C13 C17 H231 CONECT C19 4 C13 H14 H15 H16 CONECT C20 4 C16 C21 C22 H17 CONECT C21 4 C20 H18 H19 H20 CONECT C22 4 C20 H21 H22 H23 CONECT F1 1 C10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H12 1 N2 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C20 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H201 1 C14 CONECT H211 1 C15 CONECT H221 1 C17 CONECT H231 1 C18 CONECT CL1 1 OS1 END HET 1MK 51 HETNAM 1MK chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbo HETNAM 2 1MK thioamide)osmium(II) FORMUL 1MK C22 H23 Cl F N2 Os S RESIDUE 1ML 76 CONECT C01 3 C02 C06 C14 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 O07 CONECT C04 3 C03 C05 H2 CONECT C05 3 C04 C06 H3 CONECT C06 3 C01 C05 N17 CONECT O07 2 C03 C08 CONECT C08 3 O07 C09 C13 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 N30 CONECT C12 3 C11 C13 H6 CONECT C13 3 C08 C12 H7 CONECT C14 3 C01 O15 O16 CONECT O15 2 C14 H8 CONECT O16 1 C14 CONECT N17 3 C06 C18 C21 CONECT C18 4 N17 C19 C20 H9 CONECT C19 4 C18 H10 H11 H12 CONECT C20 4 C18 H13 H14 H15 CONECT C21 3 N17 C23 O22 CONECT C23 4 C21 C24 C28 H16 CONECT O22 1 C21 CONECT C24 4 C23 C25 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C26 4 C25 C27 C29 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 4 C23 C27 H24 H25 CONECT C29 4 C26 H26 H27 H28 CONECT N30 3 C11 C31 H29 CONECT C31 3 N30 O32 C33 CONECT O32 1 C31 CONECT C33 3 C31 C34 C38 CONECT C34 3 C33 C35 H30 CONECT C35 3 C34 C36 H31 CONECT C36 3 C35 C37 O39 CONECT C37 3 C36 C38 H32 CONECT C38 3 C33 C37 H33 CONECT O39 2 C36 C40 CONECT C40 4 O39 H34 H35 H36 CONECT H1 1 C02 CONECT H2 1 C04 CONECT H3 1 C05 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 O15 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H28 1 C29 CONECT H29 1 N30 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C37 CONECT H33 1 C38 CONECT H34 1 C40 CONECT H35 1 C40 CONECT H36 1 C40 END HET 1ML 76 HETNAM 1ML 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-met HETNAM 2 1ML hylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid FORMUL 1ML C32 H36 N2 O6 RESIDUE 1MM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1MM 41 HETSYN 1MM METSULFURON METHYL HETNAM 1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMI HETNAM 2 1MM NO]CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1MM C14 H15 N5 O6 S1 RESIDUE 1MN 50 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 BR1 C4 CONECT BR1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 H6 H7 H8 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 BR2 C23 CONECT BR2 1 C22 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C24 END HET 1MN 50 HETNAM 1MN (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorp HETNAM 2 1MN holin-3-one FORMUL 1MN C24 H21 Br2 N1 O2 RESIDUE 1MO 50 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C4 CONECT CL1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 H6 H7 H8 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H9 CONECT C11 4 C10 C12 H10 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C12 C16 H16 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H17 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H20 CONECT C24 3 C19 C23 H21 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C23 CONECT H21 1 C24 END HET 1MO 50 HETNAM 1MO (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmor HETNAM 2 1MO pholin-3-one FORMUL 1MO C24 H21 Cl2 N1 O2 RESIDUE 1MQ 60 CONECT C3 3 C2 C6 H1 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 CL1 C4 CONECT CL1 1 C1 CONECT C4 3 C1 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C3 C5 C7 CONECT C7 4 C6 N1 C18 H5 CONECT N1 3 C7 C8 C9 CONECT C8 4 N1 C25 C26 H6 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 4 C9 C11 O2 H7 CONECT C11 4 C10 C12 H8 H9 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 F1 CONECT C16 3 C15 C17 H12 CONECT C17 3 C12 C16 H13 CONECT O2 2 C10 C18 CONECT C18 4 C7 O2 C19 H14 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H17 CONECT C24 3 C19 C23 H18 CONECT C25 3 C8 C27 H19 CONECT C26 3 C8 O3 O4 CONECT O3 1 C26 CONECT O4 2 C26 H20 CONECT C27 3 C25 C28 H21 CONECT C28 4 C27 H22 H23 H24 CONECT F1 1 C15 CONECT H1 1 C3 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 O4 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C28 END HET 1MQ 60 HETNAM 1MQ (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluo HETNAM 2 1MQ robenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid FORMUL 1MQ C28 H24 Cl2 F1 N1 O4 RESIDUE 1MR 17 CONECT CAA 4 NAG HAA1 HAA2 HAA3 CONECT NAG 3 CAA CAH HNAG CONECT CAH 3 NAG CAE CAF CONECT CAE 3 CAH CAC HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAH CAD HAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HNAG 1 NAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF END HET 1MR 17 HETNAM 1MR N-METHYLANILINE FORMUL 1MR C7 H9 N1 RESIDUE 1MS 34 CONECT O8 1 N7 CONECT N7 3 O8 O9 C1 CONECT O9 1 N7 CONECT C1 3 N7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 S10 CONECT S10 4 C2 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 C14 HN13 CONECT C14 3 N13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C18 HN16 CONECT C18 3 N16 N17 N19 CONECT N17 2 C18 C23 CONECT C23 3 N17 C22 H23 CONECT C22 3 C23 C20 H22 CONECT C20 3 C22 C21 N19 CONECT C21 4 C20 H21 H21A H21B CONECT N19 2 C18 C20 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN13 1 N13 CONECT HN16 1 N16 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 END HET 1MS 34 HETNAM 1MS N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesul HETNAM 2 1MS fonamide FORMUL 1MS C12 H11 N5 O5 S1 RESIDUE 1MT 63 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C3 CONECT C2 3 C1 C6 F1 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C2 C5 C7 CONECT C7 4 C6 C8 C18 H4 CONECT C8 4 C7 C15 N4 H5 CONECT C9 4 C10 C18 N4 H6 CONECT C10 4 C9 C11 H7 H8 CONECT C11 4 C10 C12 C13 C14 CONECT C12 4 C11 H9 H10 H11 CONECT C13 4 C11 H12 H13 H14 CONECT C14 4 C11 H15 H16 H17 CONECT C15 3 C8 O1 N1 CONECT O1 1 C15 CONECT N1 3 C15 C17 H18 CONECT C17 4 N1 C16 H19 H20 CONECT C18 4 C7 C9 C19 C25 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H21 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 CL2 C23 CONECT CL2 1 C22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 N2 CONECT N2 3 C24 C25 H24 CONECT C25 3 C18 N2 O2 CONECT O2 1 C25 CONECT F1 1 C2 CONECT C16 4 C17 N3 H25 H26 CONECT N3 3 C16 H27 H28 CONECT N4 3 C8 C9 H30 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 N1 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C23 CONECT H24 1 N2 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 N3 CONECT H28 1 N3 CONECT H30 1 N4 END HET 1MT 63 HETNAM 1MT (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro HETNAM 2 1MT -2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihy HETNAM 3 1MT drospiro[indole-3,3'-pyrrolidine]-5'-carboxamide FORMUL 1MT C25 H29 Cl2 F1 N4 O2 RESIDUE 1MU 36 CONECT CAI 3 CAK CAS H1 CONECT CAK 3 CAI CAT H2 CONECT CAT 3 CAK CAQ CAL CONECT CAQ 3 CAT OAE OAA CONECT OAE 2 CAQ H3 CONECT OAA 1 CAQ CONECT CAL 3 CAT CAJ H4 CONECT CAJ 3 CAL CAS H5 CONECT CAS 3 CAI CAJ CAN CONECT CAN 4 CAS CAM H6 H7 CONECT CAM 4 CAN NAO H8 H9 CONECT NAO 3 CAM SAW H10 CONECT SAW 4 NAO OAC OAD CAU CONECT OAC 1 SAW CONECT OAD 1 SAW CONECT CAU 3 SAW CAH CAV CONECT CAH 3 CAU CAG H11 CONECT CAG 3 CAH SAP H12 CONECT SAP 2 CAG CAV CONECT CAV 3 CAU SAP CAR CONECT CAR 3 CAV OAF OAB CONECT OAF 2 CAR H13 CONECT OAB 1 CAR CONECT H1 1 CAI CONECT H2 1 CAK CONECT H3 1 OAE CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 NAO CONECT H11 1 CAH CONECT H12 1 CAG CONECT H13 1 OAF END HET 1MU 36 HETNAM 1MU 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carb HETNAM 2 1MU oxylic acid FORMUL 1MU C14 H13 N1 O6 S2 RESIDUE 1MV 41 CONECT OAU 1 PAS CONECT PAS 4 OAU OAV OAW CAR CONECT OAV 2 PAS H1 CONECT OAW 2 PAS H2 CONECT CAR 4 PAS PAT NAJ H3 CONECT PAT 4 CAR OAX OAZ OAY CONECT OAX 1 PAT CONECT OAZ 2 PAT H4 CONECT OAY 2 PAT H5 CONECT NAJ 3 CAR C4 H6 CONECT C4 3 NAJ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 SAE C5 CONECT SAE 2 C6 CAD CONECT C5 3 C4 C6 CAC CONECT CAC 3 C5 CAD H8 CONECT CAD 3 SAE CAC CAK CONECT CAK 3 CAD CAL CAP CONECT CAL 3 CAK CAM H10 CONECT CAM 3 CAL CAN H11 CONECT CAN 3 CAM CAQ CAO CONECT CAQ 4 CAN H12 H13 H14 CONECT CAO 3 CAN CAP H15 CONECT CAP 3 CAK CAO H16 CONECT H1 1 OAV CONECT H2 1 OAW CONECT H3 1 CAR CONECT H4 1 OAZ CONECT H5 1 OAY CONECT H6 1 NAJ CONECT H7 1 C2 CONECT H8 1 CAC CONECT H10 1 CAL CONECT H11 1 CAM CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAO CONECT H16 1 CAP END HET 1MV 41 HETNAM 1MV ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino} HETNAM 2 1MV methanediyl)bis(phosphonic acid) FORMUL 1MV C14 H15 N3 O6 P2 S1 RESIDUE 1MW 39 CONECT CAI 3 CAK CAT H1 CONECT CAK 3 CAI CAU H2 CONECT CAU 3 CAK CAR CAL CONECT CAR 3 CAU OAE OAA CONECT OAE 2 CAR H3 CONECT OAA 1 CAR CONECT CAL 3 CAU CAJ H4 CONECT CAJ 3 CAL CAT H5 CONECT CAT 3 CAI CAJ CAO CONECT CAO 4 CAT CAM H6 H7 CONECT CAM 4 CAO CAN H8 H9 CONECT CAN 4 CAM NAP H10 H11 CONECT NAP 3 CAN SAX H12 CONECT SAX 4 NAP OAC OAD CAV CONECT OAC 1 SAX CONECT OAD 1 SAX CONECT CAV 3 SAX CAH CAW CONECT CAH 3 CAV CAG H13 CONECT CAG 3 CAH SAQ H14 CONECT SAQ 2 CAG CAW CONECT CAW 3 CAV SAQ CAS CONECT CAS 3 CAW OAF OAB CONECT OAF 2 CAS H15 CONECT OAB 1 CAS CONECT H1 1 CAI CONECT H2 1 CAK CONECT H3 1 OAE CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAO CONECT H7 1 CAO CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 NAP CONECT H13 1 CAH CONECT H14 1 CAG CONECT H15 1 OAF END HET 1MW 39 HETNAM 1MW 3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-car HETNAM 2 1MW boxylic acid FORMUL 1MW C15 H15 N1 O6 S2 RESIDUE 1MX 43 CONECT C 3 N N1 N2 CONECT N 3 C HN HNA CONECT O 1 C1 CONECT C1 3 O N1 C2 CONECT N1 3 C C1 HN1 CONECT O1 1 C6 CONECT C2 3 C1 C3 N4 CONECT N2 2 C C3 CONECT O2 1 C9 CONECT C3 3 C2 N2 N3 CONECT N3 2 C3 C4 CONECT C4 3 N3 C5 C6 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 H5 CONECT N5 3 C6 C7 HN5 CONECT C6 3 O1 C4 N5 CONECT N6 3 C8 C9 HN6 CONECT C7 4 N5 C8 H7 H7A CONECT N7 3 C9 C10 HN7 CONECT C8 4 N6 C7 H8 H8A CONECT C9 3 O2 N6 N7 CONECT C10 3 N7 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN 1 N CONECT HNA 1 N CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HN5 1 N5 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 1MX 43 HETNAM 1MX 2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-d HETNAM 2 1MX ihydropteridine-7-carboxamide FORMUL 1MX C16 H16 N8 O3 RESIDUE 1MY 53 CONECT C20 3 C19 C10 H1 CONECT C19 3 C20 CL2 C18 CONECT CL2 1 C19 CONECT C18 3 C19 C17 H2 CONECT C17 3 C18 C16 H3 CONECT C16 3 C17 C10 H4 CONECT C10 3 C20 C16 C6 CONECT C6 4 C10 O1 C5 H5 CONECT O1 2 C6 C7 CONECT C7 4 O1 C21 C8 H6 CONECT C21 4 C7 C22 H7 H8 CONECT C22 3 C21 O5 O4 CONECT O5 2 C22 H9 CONECT O4 1 C22 CONECT C8 3 C7 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C1 C5 CONECT C1 4 N1 C3 C2 H10 CONECT C3 4 C1 C4 H11 H12 CONECT C4 4 C3 H13 H14 H15 CONECT C2 4 C1 O3 H16 H17 CONECT O3 2 C2 H18 CONECT C5 4 C6 N1 C9 H19 CONECT C9 3 C5 C11 C15 CONECT C11 3 C9 C12 H20 CONECT C12 3 C11 C13 H21 CONECT C13 3 C12 CL1 C14 CONECT CL1 1 C13 CONECT C14 3 C13 C15 H22 CONECT C15 3 C9 C14 H23 CONECT H1 1 C20 CONECT H2 1 C18 CONECT H3 1 C17 CONECT H4 1 C16 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 O5 CONECT H10 1 C1 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C4 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 O3 CONECT H19 1 C5 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C14 CONECT H23 1 C15 END HET 1MY 53 HETNAM 1MY {(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2 HETNAM 2 1MY S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl}acetic acid FORMUL 1MY C22 H23 Cl2 N1 O5 RESIDUE 1MZ 13 CONECT N1 3 C2 C5 CM1 CONECT C2 3 N1 N3 H2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT CM1 4 N1 HM11 HM12 HM13 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HM11 1 CM1 CONECT HM12 1 CM1 CONECT HM13 1 CM1 END HET 1MZ 13 HETNAM 1MZ 1-METHYLIMIDAZOLE FORMUL 1MZ C4 H7 N2 1+ RESIDUE 1N 80 CONECT N13 3 C28 H1 H2 CONECT C28 3 N13 N12 N11 CONECT N12 2 C28 H3 CONECT N11 3 C28 C18 H4 CONECT C18 4 N11 C10 C19 H5 CONECT C10 4 C18 C9 O2 H6 CONECT C9 4 C10 C8 H7 H8 CONECT O2 2 C10 C11 CONECT C11 3 O2 C17 C12 CONECT C17 3 C11 C16 H9 CONECT C16 3 C17 C14 H10 CONECT C14 3 C16 C13 N4 CONECT C13 3 C14 C12 H11 CONECT C12 3 C11 C13 H12 CONECT N4 3 C14 C15 H13 CONECT C15 3 N4 N6 N5 CONECT N6 2 C15 H14 CONECT N5 3 C15 H15 H16 CONECT C19 4 C18 C20 H17 H18 CONECT C20 4 C19 N7 C8 H19 CONECT N7 3 C20 C21 H20 CONECT C21 3 N7 C27 C22 CONECT C27 3 C21 C26 H21 CONECT C26 3 C27 C24 H22 CONECT C24 3 C26 C23 N8 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H24 CONECT N8 3 C24 C25 H25 CONECT C25 3 N8 N10 N9 CONECT N10 2 C25 H26 CONECT N9 3 C25 H27 H28 CONECT C8 4 C9 C20 O1 H29 CONECT O1 2 C8 C5 CONECT C5 3 O1 C4 C6 CONECT C4 3 C5 C3 H30 CONECT C3 3 C4 C2 H31 CONECT C6 3 C5 C7 H32 CONECT C7 3 C6 C2 H33 CONECT C2 3 C3 C7 N3 CONECT N3 3 C2 C1 H34 CONECT C1 3 N3 N2 N1 CONECT N2 3 C1 H35 H36 CONECT N1 2 C1 H37 CONECT H1 1 N13 CONECT H2 1 N13 CONECT H3 1 N12 CONECT H4 1 N11 CONECT H5 1 C18 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C17 CONECT H10 1 C16 CONECT H11 1 C13 CONECT H12 1 C12 CONECT H13 1 N4 CONECT H14 1 N6 CONECT H15 1 N5 CONECT H16 1 N5 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 N7 CONECT H21 1 C27 CONECT H22 1 C26 CONECT H23 1 C23 CONECT H24 1 C22 CONECT H25 1 N8 CONECT H26 1 N10 CONECT H27 1 N9 CONECT H28 1 N9 CONECT H29 1 C8 CONECT H30 1 C4 CONECT H31 1 C3 CONECT H32 1 C6 CONECT H33 1 C7 CONECT H34 1 N3 CONECT H35 1 N2 CONECT H36 1 N2 CONECT H37 1 N1 END HET 1N 80 HETNAM 1N 1-[(1~{R},2~{R},4~{S},5~{S})-2,4-bis(4-carbamimidamidop HETNAM 2 1N henoxy)-5-[(4-carbamimidamidophenyl)amino]cyclohexyl]gu HETNAM 3 1N anidine FORMUL 1N C28 H37 N13 O2 RESIDUE 1N0 40 CONECT O20 1 C15 CONECT C15 3 O20 C16 N14 CONECT C16 4 C15 C17 H1 H17 CONECT C17 4 C16 C18 H2 H18 CONECT C18 3 C17 O19 N14 CONECT O19 1 C18 CONECT N14 3 C15 C18 C13 CONECT C13 4 N14 C12 H3 H4 CONECT C12 4 C13 C11 H5 H6 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H9 H10 CONECT C9 4 C10 C8 H11 H12 CONECT C8 4 C9 N4 H13 H14 CONECT N4 3 C8 C3 C5 CONECT C3 3 N4 O7 C2 CONECT O7 1 C3 CONECT C2 4 C3 C1 H15 H19 CONECT C5 3 N4 O6 C1 CONECT O6 1 C5 CONECT C1 4 C2 C5 H16 H20 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H19 1 C2 CONECT H20 1 C1 END HET 1N0 40 HETSYN 1N0 bis(maleimido)hexane, bound form HETNAM 1N0 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione FORMUL 1N0 C14 H20 N2 O4 RESIDUE 1N1 59 CONECT C1 3 C2 N1 H1 CONECT C2 3 C1 C3 S CONECT C3 3 C2 N2 O CONECT N6 3 C20 C17 C18 CONECT C7 3 C8 C6 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C4 CONECT C10 4 C9 H101 H102 H103 CONECT C11 3 C12 N N4 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N3 N5 CONECT C14 3 C15 N3 N4 CONECT C15 4 C14 H151 H152 H153 CONECT C16 4 N5 C17 H161 H162 CONECT C19 4 N5 C18 H191 H192 CONECT C20 4 N6 C21 H201 H202 CONECT C21 4 C20 O1 H211 H212 CONECT N 3 C11 C HN CONECT C 3 N N1 S CONECT N1 2 C1 C CONECT S 2 C2 C CONECT N2 3 C3 C4 HN2 CONECT C4 3 C9 N2 C5 CONECT C5 3 C4 C6 CL CONECT C6 3 C7 C5 H6 CONECT CL 1 C5 CONECT O 1 C3 CONECT N3 2 C13 C14 CONECT N4 2 C11 C14 CONECT N5 3 C13 C16 C19 CONECT C17 4 N6 C16 H171 H172 CONECT C18 4 N6 C19 H181 H182 CONECT O1 2 C21 HO1 CONECT H1 1 C1 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H12 1 C12 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN 1 N CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT HO1 1 O1 END HET 1N1 59 HETSYN 1N1 Dasatinib HETNAM 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PI HETNAM 2 1N1 PERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOL HETNAM 3 1N1 E-5-CARBOXAMIDE FORMUL 1N1 C22 H26 Cl1 N7 O2 S1 RESIDUE 1N2 28 CONECT OAA 1 CAK CONECT CAK 3 OAA CAE NAO CONECT CAE 4 CAK CAF H1 H9 CONECT CAF 4 CAE CAL H2 H10 CONECT CAL 3 CAF OAB NAO CONECT OAB 1 CAL CONECT NAO 3 CAK CAL CAI CONECT CAI 4 NAO CAJ H3 H4 CONECT CAJ 4 CAI NAP H5 H6 CONECT NAP 3 CAJ CAM CAN CONECT CAM 3 NAP OAC CAG CONECT OAC 1 CAM CONECT CAG 4 CAM CAH H7 H11 CONECT CAH 4 CAG CAN H8 H12 CONECT CAN 3 NAP CAH OAD CONECT OAD 1 CAN CONECT H1 1 CAE CONECT H2 1 CAF CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAE CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAH END HET 1N2 28 HETNAM 1N2 1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione FORMUL 1N2 C10 H12 N2 O4 RESIDUE 1N3 55 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 C8 H6 CONECT C8 3 C3 C7 H7 CONECT C9 3 C6 N10 N13 CONECT N10 3 C9 C11 H8 CONECT C11 3 N10 C12 N17 CONECT C12 3 C11 N13 C14 CONECT N13 2 C9 C12 CONECT C14 3 C12 C15 N19 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 N17 H10 CONECT N17 2 C11 C16 CONECT BR1 1 C15 CONECT N19 3 C14 C20 H11 CONECT C20 4 N19 C21 H12 H13 CONECT C21 4 C20 C22 H14 H15 CONECT C22 4 C21 N23 H16 H17 CONECT N23 3 C22 C24 H18 CONECT C24 3 N23 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C27 C28 C29 CONECT C27 4 C26 C28 H19 H20 CONECT C28 4 C26 C27 H21 H22 CONECT C29 4 C26 N30 H23 H24 CONECT N30 3 C29 H25 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 N10 CONECT H10 1 C16 CONECT H11 1 N19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 N23 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 N30 CONECT H26 1 N30 END HET 1N3 55 HETNAM 1N3 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-i HETNAM 2 1N3 midazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarb HETNAM 3 1N3 oxamide FORMUL 1N3 C21 H25 Br1 N6 O2 RESIDUE 1N4 27 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 4 CAA CAH H4 H5 CONECT CAH 4 CAG CAK H6 H7 CONECT CAK 3 CAH CAF CAL CONECT CAF 3 CAK NAI H8 CONECT NAI 2 CAF NAN CONECT NAN 3 NAI OAE CAL CONECT OAE 2 NAN H9 CONECT CAL 3 CAK NAN CA CONECT CA 4 CAL C N H10 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H11 CONECT N 3 CA H12 H13 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAG CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 OAE CONECT H10 1 CA CONECT H11 1 O CONECT H12 1 N CONECT H13 1 N END HET 1N4 27 HETNAM 1N4 (2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic HETNAM 2 1N4 acid FORMUL 1N4 C8 H13 N3 O3 RESIDUE 1N5 26 CONECT C1 3 C2 O1A O1B CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H3 H3A CONECT O4 2 C4 HO4 CONECT C7 4 C6 O7 H7 H7A CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C7 C5 H6 H6A CONECT O2 2 C2 HO2 CONECT O7 2 C7 HO7 CONECT O1A 2 C1 HO1A CONECT O1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO2 1 O2 CONECT HO7 1 O7 CONECT HO1A 1 O1A END HET 1N5 26 HETNAM 1N5 (2R,4S)-2,4,7-trihydroxyheptanoic acid FORMUL 1N5 C7 H14 O5 RESIDUE 1N6 51 CONECT FAC 1 CBD CONECT CBD 4 FAC FAD FAE CAV CONECT FAD 1 CBD CONECT FAE 1 CBD CONECT CAV 3 CBD CAK CAI CONECT CAK 3 CAV CAU H1 CONECT CAI 3 CAV CAF H2 CONECT CAF 3 CAI CAH H3 CONECT CAH 3 CAF CAU H4 CONECT CAU 3 CAK CAH NAR CONECT NAR 3 CAU C6 H5 CONECT C6 3 NAR N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 CAY C4 CONECT CAY 3 C5 OAB NAT CONECT OAB 1 CAY CONECT NAT 3 CAY CAG H23 CONECT CAG 3 NAT CAJ H6 CONECT CAJ 3 CAG C4 H7 CONECT C4 3 C5 CAJ N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 NAS CONECT NAS 3 C2 CBC H9 CONECT CBC 4 NAS CAN CAO H10 CONECT CAN 4 CBC CAL H11 H12 CONECT CAL 4 CAN CBB H13 H14 CONECT CBB 4 CAL NAA CAM H15 CONECT NAA 3 CBB H16 H17 CONECT CAM 4 CBB CAO H19 H20 CONECT CAO 4 CBC CAM H21 H22 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAF CONECT H4 1 CAH CONECT H5 1 NAR CONECT H6 1 CAG CONECT H7 1 CAJ CONECT H9 1 NAS CONECT H10 1 CBC CONECT H11 1 CAN CONECT H12 1 CAN CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CBB CONECT H16 1 NAA CONECT H17 1 NAA CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 NAT END HET 1N6 51 HETNAM 1N6 2-[(trans-4-aminocyclohexyl)amino]-4-{[3-(trifluorometh HETNAM 2 1N6 yl)phenyl]amino}pyrido[4,3-d]pyrimidin-5(6H)-one FORMUL 1N6 C20 H21 F3 N6 O1 RESIDUE 1N7 102 CONECT C1 4 C2 C12 H1 H2 CONECT C2 4 C1 C11 C15 C19 CONECT C3 4 C4 C19 H3 H4 CONECT C4 4 C3 C5 O4 H5 CONECT C5 4 C4 C6 C9 C10 CONECT C6 4 C5 C7 C18 H6 CONECT C7 4 C6 C8 H7 H8 CONECT C8 4 C7 C9 H9 H10 CONECT C9 4 C5 C8 C20 H11 CONECT C10 4 C5 H12 H13 H14 CONECT C11 4 C2 H15 H16 H17 CONECT C12 4 C1 C13 H18 H19 CONECT C13 4 C12 C14 O2 H20 CONECT C14 4 C13 C15 H21 H22 CONECT C15 4 C2 C14 C16 H23 CONECT C16 4 C15 C17 H24 H25 CONECT C17 4 C16 C18 O3 H26 CONECT C18 4 C6 C17 C19 H27 CONECT C19 4 C2 C3 C18 H28 CONECT C20 4 C9 C21 C22 H29 CONECT C21 4 C20 H30 H31 H32 CONECT C22 4 C20 C23 H33 H34 CONECT C23 4 C22 C24 H35 H36 CONECT C24 3 C23 N1 O1 CONECT N1 3 C24 H41 C25 CONECT O1 1 C24 CONECT O2 2 C13 H43 CONECT O3 2 C17 H44 CONECT O4 2 C4 H45 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C16 CONECT H26 1 C17 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C20 CONECT H30 1 C21 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C22 CONECT H34 1 C22 CONECT H35 1 C23 CONECT H36 1 C23 CONECT H41 1 N1 CONECT H43 1 O2 CONECT H44 1 O3 CONECT H45 1 O4 CONECT C25 4 N1 C26 H37 H38 CONECT C26 4 C25 C27 H39 H40 CONECT C27 4 C26 N2 H42 H46 CONECT N2 4 C27 C28 C29 C30 CONECT C28 4 N2 C31 H47 H48 CONECT C29 4 N2 H49 H50 H51 CONECT C30 4 N2 H52 H53 H54 CONECT C31 4 C28 C32 O5 H55 CONECT C32 4 C31 S1 H56 H57 CONECT O5 2 C31 H58 CONECT S1 4 C32 O7 O8 O6 CONECT O7 1 S1 CONECT O8 2 S1 H59 CONECT O6 1 S1 CONECT H37 1 C25 CONECT H38 1 C25 CONECT H39 1 C26 CONECT H40 1 C26 CONECT H42 1 C27 CONECT H46 1 C27 CONECT H47 1 C28 CONECT H48 1 C28 CONECT H49 1 C29 CONECT H50 1 C29 CONECT H51 1 C29 CONECT H52 1 C30 CONECT H53 1 C30 CONECT H54 1 C30 CONECT H55 1 C31 CONECT H56 1 C32 CONECT H57 1 C32 CONECT H58 1 O5 CONECT H59 1 O8 END HET 1N7 102 HETSYN 1N7 2-hydroxy-N,N-dimethyl-3-sulfo-N-(3-{[(3beta,5beta,7bet HETSYN 2 1N7 a,12beta)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}pr HETSYN 3 1N7 opyl)propan-1-aminium HETNAM 1N7 CHAPSO FORMUL 1N7 C32 H59 N2 O8 S1 1+ RESIDUE 1N8 72 CONECT C22 3 C23 C24 H22 CONECT C23 3 C22 C11 H23 CONECT C11 3 C23 C14 C12 CONECT C14 3 C11 N3 O1 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C20 C16 CONECT C20 3 C15 C19 N4 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C16 C21 CONECT C16 3 C15 C17 H16 CONECT C21 4 C17 F1 F2 F3 CONECT F1 1 C21 CONECT F2 1 C21 CONECT F3 1 C21 CONECT O1 1 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C24 C8 CONECT C24 3 C22 C13 C25 CONECT C25 4 C24 H251 H252 H253 CONECT N4 3 C20 C26 HN4 CONECT C26 3 N4 C27 O2 CONECT C27 4 C26 N6 H271 H272 CONECT N6 3 C27 C28 C29 CONECT C28 4 N6 C30 H281 H282 CONECT C29 4 N6 C5 H291 H292 CONECT C30 4 C28 H301 H302 H303 CONECT C5 4 C29 H51 H52 H53 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 N5 C10 CONECT N5 2 C4 C6 CONECT C6 3 N1 N5 N2 CONECT C7 3 C3 C8 H7 CONECT C8 3 C13 C7 C9 CONECT C9 3 C8 C10 H9 CONECT C10 3 C4 C9 H10 CONECT N2 3 C6 C1 HN2 CONECT C1 4 N2 H11 H12A H13 CONECT O2 1 C26 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN3 1 N3 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN4 1 N4 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13 1 C1 END HET 1N8 72 HETSYN 1N8 AMINOQUINAZOLINE 36 HETNAM 1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHEN HETNAM 2 1N8 YL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMID HETNAM 3 1N8 E FORMUL 1N8 C30 H31 F3 N6 O2 RESIDUE 1N9 96 CONECT C13 3 N1 N3 N4 CONECT N1 2 C13 C19 CONECT C19 3 N1 C20 N6 CONECT C20 3 C19 C5 H20 CONECT C5 3 C20 N3 H5 CONECT N3 2 C13 C5 CONECT N4 3 C13 C9 HN4 CONECT C9 3 N4 C18 C24 CONECT N6 3 C19 C10 C12 CONECT C10 3 N6 C11 C14 CONECT C11 3 C10 C17 O4 CONECT C12 3 N6 O1 O2 CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O3 CONECT C17 3 C11 C16 H17 CONECT C18 3 C9 C21 H18 CONECT C21 3 C18 C22 O7 CONECT C22 3 C21 C23 O5 CONECT C23 3 C22 C24 O6 CONECT C24 3 C9 C23 H24 CONECT O1 2 C12 C25 CONECT C25 3 O1 C26 C30 CONECT C26 3 C25 C27 C32 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 C31 CONECT C31 4 C30 H311 H312 H313 CONECT C32 4 C26 H321 H322 H323 CONECT O6 2 C23 C33 CONECT C33 4 O6 H331 H332 H333 CONECT O2 1 C12 CONECT O3 2 C16 C37 CONECT O4 2 C11 C36 CONECT C36 4 O4 H361 H362 H363 CONECT C37 4 O3 H371 H372 H373 CONECT O5 2 C22 C7 CONECT C7 4 O5 C8 H71 H72 CONECT C8 4 C7 C35 H81 H82 CONECT C35 4 C8 N5 H351 H352 CONECT O7 2 C21 C34 CONECT C34 4 O7 H341 H342 H343 CONECT C1 4 N2 C6 H11 H12 CONECT N2 3 C1 C3 C2 CONECT C3 4 N2 C4 H31 H32 CONECT C4 4 C3 N5 H41 H42 CONECT N5 3 C35 C4 C6 CONECT C6 4 C1 N5 H61 H62 CONECT C2 4 N2 H21 H22 H23 CONECT H20 1 C20 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H333 1 C33 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H23 1 C2 END HET 1N9 96 HETNAM 1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4-METHYLPIPER HETNAM 2 1N9 AZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4-YL(2,4-DIMET HETNAM 3 1N9 HOXYPHENYL)CARBAMATE FORMUL 1N9 C37 H46 N6 O7 RESIDUE 1NA 33 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 N2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 H81 H82 H83 CONECT CM 4 O1 HM1 HM2 HM3 CONECT N2 3 C2 C7 HN2 CONECT O1 2 C1 CM CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM CONECT HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 1NA 33 HETSYN 1NA 1NA HETNAM 1NA N-ACETYL-O-METHYL-D-GLUCOSAMINE FORMUL 1NA C9 H17 N1 O6 RESIDUE 1NB 28 CONECT C7 4 C8 C27 C30 H7 CONECT C8 4 C7 C9 C29 H8 CONECT C9 4 C8 C26 H91 H92 CONECT C17 3 C27 C19 H17 CONECT O5 1 C30 CONECT O4 2 C29 HO4 CONECT C26 4 C9 C28 H261 H262 CONECT C29 4 C8 O4 C28 H29 CONECT C27 4 C7 C17 H271 H272 CONECT C28 4 C26 C29 H281 H282 CONECT C19 3 C17 H191 H192 CONECT C30 3 C7 O5 H30 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H29 1 C29 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H30 1 C30 END HET 1NB 28 HETSYN 1NB GR143783 HETNAM 1NB 2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL FORMUL 1NB C10 H16 O2 RESIDUE 1ND 46 CONECT O 1 C15 CONECT C1 4 F1 C2 F2 F3 CONECT F1 1 C1 CONECT N1 2 C2 N2 CONECT C2 3 C1 N1 C8 CONECT F2 1 C1 CONECT N2 3 N1 C3 C9 CONECT C3 3 N2 C4 C8 CONECT F3 1 C1 CONECT N3 3 C15 C16 C19 CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 3 C2 C3 C7 CONECT C9 3 N2 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 3 O N3 C12 CONECT C16 4 N3 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 N3 C18 H19 H19A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 END HET 1ND 46 HETNAM 1ND 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL HETNAM 2 1ND )-4,5,6,7-TETRAHYDRO-1H-INDAZOLE FORMUL 1ND C19 H20 F3 N3 O1 RESIDUE 1NE 42 CONECT C1 4 N2 H11C H12C H13C CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H31C H32C H33C CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 N12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 H11 CONECT N12 3 C9 N13 C20 CONECT N13 2 N12 C14 CONECT C14 3 N13 C15 C21 CONECT C15 3 C14 C16 C20 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 H191 H192 CONECT C20 3 N12 C15 C19 CONECT C21 4 C14 F22 F23 F24 CONECT F22 1 C21 CONECT F23 1 C21 CONECT F24 1 C21 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H33C 1 C3 CONECT H7 1 C7 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 END HET 1NE 42 HETNAM 1NE N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO- HETNAM 2 1NE 1H-INDAZOL-1-YL]BENZAMIDE FORMUL 1NE C17 H18 F3 N3 O1 RESIDUE 1NF 46 CONECT C1 3 F1 C2 C6 CONECT F1 1 C1 CONECT N1 3 C7 C8 C11 CONECT O1 1 C11 CONECT C2 3 C1 C3 H2 CONECT F2 1 C19 CONECT N2 3 C3 N3 C18 CONECT C3 3 C2 N2 C4 CONECT F3 1 C19 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H4 CONECT F4 1 C19 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 4 N1 C6 H7 H7A CONECT C8 4 N1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 3 N1 O1 C10 CONECT C12 3 N3 C13 C19 CONECT C13 3 C12 C14 C18 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 3 N2 C13 C17 CONECT C19 4 F2 F3 F4 C12 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 END HET 1NF 46 HETNAM 1NF N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO- HETNAM 2 1NF 1H-INDAZOL-1-YL]BENZAMIDE FORMUL 1NF C19 H19 F4 N3 O1 RESIDUE 1NG 49 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 3 C2 N6 C13 CONECT N6 2 C5 N7 CONECT N7 3 N6 C8 C14 CONECT C8 3 N7 C9 C13 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 3 C5 C8 C12 CONECT C14 3 N7 C15 C27 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C26 CONECT C18 4 C17 C19 H18 H18A CONECT C19 3 C18 O20 N21 CONECT O20 1 C19 CONECT N21 3 C19 C22 C25 CONECT C22 4 N21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N21 C24 H25 H25A CONECT C26 3 C17 C27 H26 CONECT C27 3 C14 C26 H27 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 1NG 49 HETNAM 1NG 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUO HETNAM 2 1NG ROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE FORMUL 1NG C20 H22 F3 N3 O1 RESIDUE 1NH 65 CONECT C4 4 C1 H41 H42 H43 CONECT C1 3 C4 C3 C2 CONECT C3 4 C1 C5 H31 H32 CONECT C5 4 C3 C7 H51 H52 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 H81 H82 H83 CONECT C9 4 C6 O8 H91 H92 CONECT O8 2 C9 C11 CONECT C11 4 O8 C17 H111 H112 CONECT C17 3 C11 C18 C16 CONECT C18 3 C17 C12 H18 CONECT C12 3 C18 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C16 C15 CONECT C16 3 C17 C14 H16 CONECT C15 3 C14 O9 C19 CONECT O9 1 C15 CONECT C19 3 C15 C24 C20 CONECT C24 3 C19 C23 H24 CONECT C23 3 C24 C22 H23 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C19 C21 H20 CONECT C2 3 C1 C10 H2 CONECT C10 4 C2 O3 H101 H102 CONECT O3 2 C10 P2 CONECT P2 4 O3 O7 O1 O2 CONECT O7 1 P2 CONECT O1 2 P2 HO1 CONECT O2 2 P2 P1 CONECT P1 4 O2 O4 O5 O6 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 P1 HO6 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H43 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H7 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H2 1 C2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HO1 1 O1 CONECT HO5 1 O5 CONECT HO6 1 O6 END HET 1NH 65 HETNAM 1NH (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-D HETNAM 2 1NH IENYL TRIHYDROGEN DIPHOSPHATE FORMUL 1NH C24 H30 O9 P2 RESIDUE 1NI 116 CONECT C1 4 C2 H11 H12 H13A CONECT C2 3 C1 O3 N4 CONECT C7 3 C8 C11 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C12 H10 CONECT C11 3 C7 C12 C13 CONECT C12 3 C10 C11 C14 CONECT C13 3 C11 C15 H13 CONECT C14 3 C12 C16 H14 CONECT C15 3 C13 C16 H15 CONECT C16 3 C14 C15 H16 CONECT C20 4 C21 N19 C23 H20 CONECT C21 3 C20 N26 O22 CONECT C24 4 C23 H241 H242 H243 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 H301 H302 H303 CONECT C31 4 C29 H311 H312 H313 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 H331 H332 CONECT C35 3 C33 O36 N37 CONECT O3 1 C2 CONECT N4 3 C2 C5 HN4 CONECT C5 4 N4 C6 C17 H5 CONECT C6 4 C7 C5 H61 H62 CONECT C17 3 C5 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 HNJ CONECT O22 1 C21 CONECT C23 4 C20 C24 C25 H23 CONECT C25 4 C23 H251 H252 H253 CONECT C28 4 C27 C29 H281 H282 CONECT C29 4 C30 C31 C28 H29 CONECT O34 2 C32 HOY CONECT O36 1 C35 CONECT N37 3 C35 C38 HN3 CONECT C38 4 N37 C39 C41 H38 CONECT C39 4 C38 C40 H391 H392 CONECT C40 4 C39 H401 H402 H403 CONECT C41 3 C38 O42 N43 CONECT O42 1 C41 CONECT N43 3 C41 C44 HN' CONECT C44 4 N43 C45 C56 H44 CONECT C45 4 C44 C46 H451 H452 CONECT C46 3 C45 C47 C50 CONECT C47 3 C46 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C51 H49 CONECT C50 3 C46 C51 C52 CONECT C51 3 C49 C50 C53 CONECT C52 3 C50 C54 H52 CONECT C53 3 C51 C55 H53 CONECT C54 3 C52 C55 H54 CONECT C55 3 C53 C54 H55 CONECT C56 3 C44 O57 N58 CONECT O57 1 C56 CONECT N58 3 C56 HN1 HN2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN3 1 N37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT HN' 1 N43 CONECT H44 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H52 1 C52 CONECT H53 1 C53 CONECT H54 1 C54 CONECT H55 1 C55 CONECT HN1 1 N58 CONECT HN2 1 N58 END HET 1NI 116 HETSYN 1NI LP-130 HETNAM 1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3 HETNAM 2 1NI -METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID HETNAM 3 1NI [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROP HETNAM 4 1NI YL]-AMIDE FORMUL 1NI C45 H58 N6 O7 RESIDUE 1NJ 70 CONECT O1 1 C2 CONECT C2 3 O1 N3 C21 CONECT N3 3 C2 C5 H1 CONECT C5 3 N3 C6 C19 CONECT C6 3 C5 C8 H2 CONECT C8 3 C6 C10 H3 CONECT C10 3 C8 C11 C17 CONECT C11 3 C10 N12 N15 CONECT N12 3 C11 H4 H5 CONECT N15 2 C11 H6 CONECT C17 3 C10 C19 H7 CONECT C19 3 C5 C17 H8 CONECT C21 3 C2 N22 C33 CONECT N22 2 C21 C23 CONECT C23 3 N22 O24 C29 CONECT O24 2 C23 C25 CONECT C25 4 O24 H9 H10 H11 CONECT C29 3 C23 C31 H12 CONECT C31 3 C29 C33 H13 CONECT C33 3 C21 C31 C34 CONECT C34 3 C33 C35 C39 CONECT C35 3 C34 C37 H14 CONECT C37 3 C35 C46 H15 CONECT C39 3 C34 C40 C44 CONECT C40 3 C39 O41 O43 CONECT O41 1 C40 CONECT O43 2 C40 H16 CONECT C44 3 C39 C46 H17 CONECT C46 3 C37 C44 C47 CONECT C47 3 C46 O48 N49 CONECT O48 1 C47 CONECT N49 3 C47 C51 H18 CONECT C51 4 N49 C53 C58 H19 CONECT C53 4 C51 O56 H20 H21 CONECT O56 2 C53 H22 CONECT C58 4 C51 C59 C63 C67 CONECT C59 4 C58 H23 H24 H25 CONECT C63 4 C58 H26 H27 H28 CONECT C67 4 C58 H29 H30 H31 CONECT H1 1 N3 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 N12 CONECT H5 1 N12 CONECT H6 1 N15 CONECT H7 1 C17 CONECT H8 1 C19 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C25 CONECT H12 1 C29 CONECT H13 1 C31 CONECT H14 1 C35 CONECT H15 1 C37 CONECT H16 1 O43 CONECT H17 1 C44 CONECT H18 1 N49 CONECT H19 1 C51 CONECT H20 1 C53 CONECT H21 1 C53 CONECT H22 1 O56 CONECT H23 1 C59 CONECT H24 1 C59 CONECT H25 1 C59 CONECT H26 1 C63 CONECT H27 1 C63 CONECT H28 1 C63 CONECT H29 1 C67 CONECT H30 1 C67 CONECT H31 1 C67 END HET 1NJ 70 HETNAM 1NJ 2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridi HETNAM 2 1NJ n-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carba HETNAM 3 1NJ moyl}benzoic acid FORMUL 1NJ C28 H31 N5 O6 RESIDUE 1NK 72 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 4 C2 C6 N8 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 H13 CONECT N8 3 C5 C9 H14 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H17 CONECT C17 3 C15 O18 O19 CONECT O18 2 C17 H18 CONECT O19 1 C17 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 N24 O40 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 C26 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H21 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C31 C33 C38 CONECT C33 3 C32 C34 C35 CONECT C34 3 C29 C33 H24 CONECT C35 3 C33 C36 H25 CONECT C36 3 C35 N37 H26 CONECT N37 2 C36 C38 CONECT C38 3 C32 N37 N39 CONECT N39 3 C38 H27 H28 CONECT O40 2 C23 C41 CONECT C41 4 O40 H29 H30 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O7 CONECT H14 1 N8 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 O18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 N28 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 C36 CONECT H27 1 N39 CONECT H28 1 N39 CONECT H29 1 C41 CONECT H30 1 C41 CONECT H31 1 C41 END HET 1NK 72 HETNAM 1NK 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyri HETNAM 2 1NK din-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]car HETNAM 3 1NK bamoyl}benzoic acid FORMUL 1NK C30 H31 N5 O6 RESIDUE 1NL 69 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 4 C2 C6 N8 H10 CONECT C6 4 C5 O7 H11 H12 CONECT O7 2 C6 H13 CONECT N8 3 C5 C9 H14 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C16 CONECT C12 3 C11 C13 H15 CONECT C13 3 C12 C14 H16 CONECT C14 3 C13 C15 C20 CONECT C15 3 C14 C16 C17 CONECT C16 3 C11 C15 H17 CONECT C17 3 C15 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H18 CONECT C20 3 C14 C21 C25 CONECT C21 3 C20 C22 H19 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 N24 O38 CONECT N24 2 C23 C25 CONECT C25 3 C20 N24 C26 CONECT C26 3 C25 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 H21 CONECT C29 3 N28 C30 C34 CONECT C30 3 C29 C31 H22 CONECT C31 3 C30 C32 H23 CONECT C32 3 C31 C33 H24 CONECT C33 3 C32 C34 C35 CONECT C34 3 C29 C33 H25 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 H26 H27 CONECT O38 2 C23 C39 CONECT C39 4 O38 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 O7 CONECT H14 1 N8 CONECT H15 1 C12 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 O19 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 N28 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C34 CONECT H26 1 N37 CONECT H27 1 N37 CONECT H28 1 C39 CONECT H29 1 C39 CONECT H30 1 C39 END HET 1NL 69 HETNAM 1NL 2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3- HETNAM 2 1NL yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl HETNAM 3 1NL }benzoic acid FORMUL 1NL C28 H30 N4 O7 RESIDUE 1NM 45 CONECT FAD 1 CAJ CONECT CAJ 4 FAD CAK H1 H2 CONECT CAK 4 CAJ OAQ H3 H4 CONECT OAQ 2 CAK CAZ CONECT CAZ 3 OAQ CAI CAY CONECT CAI 3 CAZ CAW H5 CONECT CAY 3 CAZ OAP CAF CONECT OAP 2 CAY CAA CONECT CAA 4 OAP H6 H7 H8 CONECT CAF 3 CAY CAE H9 CONECT CAE 3 CAF CAW H10 CONECT CAW 3 CAI CAE CBA CONECT CBA 3 CAW NAO SAS CONECT NAO 2 CBA CAV CONECT SAS 2 CBA CAG CONECT CAG 3 SAS CAV H11 CONECT CAV 3 NAO CAG CAL CONECT CAL 4 CAV SAR H12 H13 CONECT SAR 2 CAL C2 CONECT C2 3 SAR N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAB C5 CONECT NAB 3 C6 H14 H15 CONECT C5 3 C6 C4 H16 CONECT C4 3 N3 C5 NAC CONECT NAC 3 C4 H17 H18 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAF CONECT H10 1 CAE CONECT H11 1 CAG CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 NAB CONECT H15 1 NAB CONECT H16 1 C5 CONECT H17 1 NAC CONECT H18 1 NAC END HET 1NM 45 HETNAM 1NM 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol HETNAM 2 1NM -4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 1NM C17 H18 F1 N5 O2 S2 RESIDUE 1NN 51 CONECT FAE 1 CAJ CONECT CAJ 4 FAE CAL H1 H2 CONECT CAL 4 CAJ OAR H3 H4 CONECT OAR 2 CAL CAZ CONECT CAZ 3 OAR CAI CAY CONECT CAI 3 CAZ CAW H5 CONECT CAY 3 CAZ OAQ CAG CONECT OAQ 2 CAY CAB CONECT CAB 4 OAQ H6 H7 H8 CONECT CAG 3 CAY CAF H9 CONECT CAF 3 CAG CAW H10 CONECT CAW 3 CAI CAF CBC CONECT CBC 3 CAW NAP SAT CONECT NAP 2 CBC CBA CONECT SAT 2 CBC CBB CONECT CBB 3 SAT CAK CBA CONECT CAK 4 CBB CAA H11 H12 CONECT CAA 4 CAK H13 H14 H15 CONECT CBA 3 NAP CBB CAM CONECT CAM 4 CBA SAS H16 H17 CONECT SAS 2 CAM C2 CONECT C2 3 SAS N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H18 H19 CONECT C5 3 C6 C4 H20 CONECT C4 3 N3 C5 NAD CONECT NAD 3 C4 H21 H22 CONECT H1 1 CAJ CONECT H2 1 CAJ CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAI CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAG CONECT H10 1 CAF CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 NAC CONECT H19 1 NAC CONECT H20 1 C5 CONECT H21 1 NAD CONECT H22 1 NAD END HET 1NN 51 HETNAM 1NN 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3 HETNAM 2 1NN -thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 1NN C19 H22 F1 N5 O2 S2 RESIDUE 1NO 48 CONECT FAN 1 CAM CONECT CAM 4 FAN CAL H1 H2 CONECT CAL 4 CAM OAK H3 H4 CONECT OAK 2 CAL CAV CONECT CAV 3 OAK CAU CAW CONECT CAU 3 CAV CAT H5 CONECT CAW 3 CAV OAX CBB CONECT OAX 2 CAW CAY CONECT CAY 4 OAX H6 H7 H8 CONECT CBB 3 CAW CBA H9 CONECT CBA 3 CBB CAT H10 CONECT CAT 3 CAU CBA CAS CONECT CAS 3 CAT NAR SAZ CONECT NAR 2 CAS CAQ CONECT SAZ 2 CAS CAP CONECT CAP 3 SAZ CAO CAQ CONECT CAO 4 CAP H11 H12 H13 CONECT CAQ 3 NAR CAP CAJ CONECT CAJ 4 CAQ SAI H14 H15 CONECT SAI 2 CAJ C2 CONECT C2 3 SAI N1 N3 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 NAF C5 CONECT NAF 3 C4 H16 H17 CONECT C5 3 C4 C6 H18 CONECT C6 3 N1 C5 NAA CONECT NAA 3 C6 H19 H20 CONECT H1 1 CAM CONECT H2 1 CAM CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAU CONECT H6 1 CAY CONECT H7 1 CAY CONECT H8 1 CAY CONECT H9 1 CBB CONECT H10 1 CBA CONECT H11 1 CAO CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 NAF CONECT H17 1 NAF CONECT H18 1 C5 CONECT H19 1 NAA CONECT H20 1 NAA END HET 1NO 48 HETNAM 1NO 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1, HETNAM 2 1NO 3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine FORMUL 1NO C18 H20 F1 N5 O2 S2 RESIDUE 1NP 19 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C8A C2 CONECT C8A 3 C1 C8 C4A CONECT C8 3 C8A C7 H8 CONECT C7 3 C8 C6 H7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C8A C4 C5 CONECT C5 3 C4A C6 H5 CONECT C6 3 C7 C5 H6 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 1NP 19 HETSYN 1NP naphthalen-1-ol HETNAM 1NP 1-NAPHTHOL FORMUL 1NP C10 H8 O1 RESIDUE 1NQ 59 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA NAS H4 H5 CONECT NAS 3 CAJ CAX H6 CONECT CAX 3 NAS OAD CAZ CONECT OAD 1 CAX CONECT CAZ 3 CAX SAU CAG CONECT SAU 2 CAZ CBA CONECT CAG 3 CAZ CAH H7 CONECT CAH 3 CAG CBA H8 CONECT CBA 3 SAU CAH CAY CONECT CAY 3 CBA OAE NAT CONECT OAE 1 CAY CONECT NAT 3 CAY CAK H9 CONECT CAK 4 NAT CAL H10 H11 CONECT CAL 4 CAK CBF H12 H13 CONECT CBF 4 CAL CAN CAM H14 CONECT CAN 4 CBF CAP H15 H16 CONECT CAP 4 CAN NBG H17 H18 CONECT CAM 4 CBF CAO H19 H20 CONECT CAO 4 CAM NBG H21 H22 CONECT NBG 3 CAP CAO C6 CONECT C6 3 NBG N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H23 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAI C5 CONECT CAI 3 C4 CBB H24 CONECT C5 3 C6 C4 SAV CONECT SAV 2 C5 CBB CONECT CBB 3 CAI SAV CAW CONECT CAW 3 CBB OAC NAB CONECT OAC 1 CAW CONECT NAB 3 CAW H25 H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 NAS CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 NAT CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CBF CONECT H15 1 CAN CONECT H16 1 CAN CONECT H17 1 CAP CONECT H18 1 CAP CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAO CONECT H22 1 CAO CONECT H23 1 C2 CONECT H24 1 CAI CONECT H25 1 NAB CONECT H26 1 NAB END HET 1NQ 59 HETNAM 1NQ N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperid HETNAM 2 1NQ in-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide FORMUL 1NQ C22 H26 N6 O3 S2 RESIDUE 1NR 54 CONECT CAY 4 CAX H1 H2 H3 CONECT CAX 4 CAY CAZ CBA CAA CONECT CAZ 4 CAX H4 H5 H6 CONECT CBA 4 CAX H7 H8 H9 CONECT CAA 3 CAX OAC NAB CONECT OAC 1 CAA CONECT NAB 3 CAA CAD H10 CONECT CAD 4 NAB CAE H11 H12 CONECT CAE 4 CAD CAF H13 H14 CONECT CAF 4 CAE CAK CAG H15 CONECT CAK 4 CAF CAJ H16 H17 CONECT CAJ 4 CAK NAI H18 H19 CONECT CAG 4 CAF CAH H20 H21 CONECT CAH 4 CAG NAI H22 H23 CONECT NAI 3 CAJ CAH C6 CONECT C6 3 NAI N1 C5 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H24 CONECT N3 2 C2 C4 CONECT C4 3 N3 CAR C5 CONECT CAR 3 C4 CAS H25 CONECT C5 3 C6 C4 SAT CONECT SAT 2 C5 CAS CONECT CAS 3 CAR SAT CAU CONECT CAU 3 CAS OAV NAW CONECT OAV 1 CAU CONECT NAW 3 CAU H27 H28 CONECT H1 1 CAY CONECT H2 1 CAY CONECT H3 1 CAY CONECT H4 1 CAZ CONECT H5 1 CAZ CONECT H6 1 CAZ CONECT H7 1 CBA CONECT H8 1 CBA CONECT H9 1 CBA CONECT H10 1 NAB CONECT H11 1 CAD CONECT H12 1 CAD CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAF CONECT H16 1 CAK CONECT H17 1 CAK CONECT H18 1 CAJ CONECT H19 1 CAJ CONECT H20 1 CAG CONECT H21 1 CAG CONECT H22 1 CAH CONECT H23 1 CAH CONECT H24 1 C2 CONECT H25 1 CAR CONECT H27 1 NAW CONECT H28 1 NAW END HET 1NR 54 HETNAM 1NR 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1 HETNAM 2 1NR -yl)thieno[3,2-d]pyrimidine-6-carboxamide FORMUL 1NR C19 H27 N5 O2 S1 RESIDUE 1NS 46 CONECT C01 4 S02 H1 H2 H3 CONECT S02 4 C01 N03 O24 O25 CONECT N03 3 S02 C04 H4 CONECT C04 4 N03 C05 H5 H6 CONECT C05 4 C04 C06 H7 H8 CONECT C06 4 C05 C07 C23 H9 CONECT C07 4 C06 C08 H10 H11 CONECT C08 4 C07 N09 H12 H13 CONECT N09 3 C08 C10 C22 CONECT C10 3 N09 C11 N21 CONECT C11 3 C10 C12 S18 CONECT C12 3 C11 C13 N19 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 S18 CONECT C15 3 C14 N16 O17 CONECT N16 3 C15 H15 H16 CONECT O17 1 C15 CONECT S18 2 C11 C14 CONECT N19 2 C12 C20 CONECT C20 3 N19 N21 H17 CONECT N21 2 C10 C20 CONECT C22 4 N09 C23 H18 H19 CONECT C23 4 C06 C22 H20 H21 CONECT O24 1 S02 CONECT O25 1 S02 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N03 CONECT H5 1 C04 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 C08 CONECT H14 1 C13 CONECT H15 1 N16 CONECT H16 1 N16 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C23 END HET 1NS 46 HETNAM 1NS 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thi HETNAM 2 1NS eno[3,2-d]pyrimidine-6-carboxamide FORMUL 1NS C15 H21 N5 O3 S2 RESIDUE 1NT 43 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O1P O2 CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O2 2 P C2 CONECT C2 4 O2 C1 O3 CI3 CONECT C1 3 C2 O1 O2' CONECT O1 2 C1 HO1 CONECT O2' 1 C1 CONECT O3 2 C2 HO3 CONECT CI3 4 C2 CA1 HI31 HI32 CONECT CA1 4 CI3 OA1 CA2 HA1 CONECT OA1 2 CA1 HOA1 CONECT CA2 4 CA1 OA2 CA3 HA2 CONECT OA2 2 CA2 HOA2 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 HOA3 CONECT CA4 4 CA3 OA4 CA5 HA4 CONECT OA4 2 CA4 HOA4 CONECT CA5 4 CA4 OP4 HA51 HA52 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP3 OP1 OP2 CONECT OP3 2 PA HOP3 CONECT OP1 2 PA HOP1 CONECT OP2 1 PA CONECT HO2P 1 O2P CONECT HO1P 1 O1P CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HI31 1 CI3 CONECT HI32 1 CI3 CONECT HA1 1 CA1 CONECT HOA1 1 OA1 CONECT HA2 1 CA2 CONECT HOA2 1 OA2 CONECT HA3 1 CA3 CONECT HOA3 1 OA3 CONECT HA4 1 CA4 CONECT HOA4 1 OA4 CONECT HA51 1 CA5 CONECT HA52 1 CA5 CONECT HOP3 1 OP3 CONECT HOP1 1 OP1 END HET 1NT 43 HETNAM 1NT (2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHO HETNAM 2 1NT NOOXY)OCTANOIC ACID FORMUL 1NT C8 H18 O15 P2 RESIDUE 1NU 44 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 END HET 1NU 44 HETNAM 1NU 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy HETNAM 2 1NU ]quinazolin-4(1H)-one FORMUL 1NU C22 H12 F6 N2 O2 RESIDUE 1NV 48 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 H12 H13 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 N35 CONECT H13 1 N35 END HET 1NV 48 HETNAM 1NV 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol HETNAM 2 1NV in-6-yl]oxy}-2-(trifluoromethyl)benzamide FORMUL 1NV C23 H13 F6 N3 O3 RESIDUE 1NW 57 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 1 C33 CONECT N35 3 C33 C36 H12 CONECT C36 3 N35 C37 C41 CONECT C37 3 C36 N38 H13 CONECT N38 2 C37 C39 CONECT C39 3 N38 C40 H14 CONECT C40 3 C39 C41 H15 CONECT C41 3 C36 C40 H16 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 N35 CONECT H13 1 C37 CONECT H14 1 C39 CONECT H15 1 C40 CONECT H16 1 C41 END HET 1NW 57 HETNAM 1NW 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazol HETNAM 2 1NW in-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzam HETNAM 3 1NW ide FORMUL 1NW C28 H16 F6 N4 O3 RESIDUE 1NX 56 CONECT C1 4 C2 H11C H12C H13C CONECT C2 4 C1 N4 C31 H2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 C15 CONECT C8 3 C7 N9 H8 CONECT N9 3 C8 C10 H9 CONECT C10 3 N9 N11 C15 CONECT N11 2 C10 C12 CONECT C12 3 N11 C13 H12 CONECT C13 3 C12 N14 O16 CONECT N14 2 C13 C15 CONECT C15 3 C7 C10 N14 CONECT O16 2 C13 C17 CONECT C17 3 O16 C18 C30 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C28 CONECT C20 4 C19 N22 C26 H20 CONECT N22 3 C20 C23 H22 CONECT C23 3 N22 C24 O25 CONECT C24 4 C23 H241 H242 H243 CONECT O25 1 C23 CONECT C26 4 C20 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 3 C19 C27 C29 CONECT C29 3 C28 C30 H29 CONECT C30 3 C17 C29 H30 CONECT C31 4 C2 C32 C33 H31 CONECT C32 4 C31 C33 H321 H322 CONECT C33 4 C31 C32 H331 H332 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H2 1 C2 CONECT H4 1 N4 CONECT H31 1 C31 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H22 1 N22 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H29 1 C29 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 END HET 1NX 56 HETNAM 1NX 2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[ HETNAM 2 1NX (1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-ca HETNAM 3 1NX rboxamide FORMUL 1NX C23 H25 N5 O3 RESIDUE 1NY 53 CONECT CAN 3 CAP CAZ H1 CONECT CAP 3 CAN CBA H2 CONECT CBA 3 CAP CAU CAQ CONECT CAU 3 CBA OAE OAC CONECT OAE 1 CAU CONECT OAC 2 CAU H3 CONECT CAQ 3 CBA CAO H4 CONECT CAO 3 CAQ CAZ H5 CONECT CAZ 3 CAN CAO NAT CONECT NAT 3 CAZ CAW H6 CONECT CAW 3 NAT OAD CAV CONECT OAD 1 CAW CONECT CAV 3 CAW CAH CAF CONECT CAH 3 CAV CAX H7 CONECT CAX 3 CAH CBC CAY CONECT CAF 3 CAV CAG H8 CONECT CAG 3 CAF CBC H9 CONECT CBC 3 CAX CAG CBD CONECT CBD 4 CBC CAA CAB CAS CONECT CAA 4 CBD H10 H11 H12 CONECT CAB 4 CBD H13 H14 H15 CONECT CAS 4 CBD CAR H16 H17 CONECT CAR 3 CAS CAY H18 CONECT CAY 3 CAX CAR CBB CONECT CBB 3 CAY CAL CAM CONECT CAL 3 CBB CAJ H21 CONECT CAJ 3 CAL CAI H22 CONECT CAI 3 CAJ CAK H23 CONECT CAK 3 CAI CAM H24 CONECT CAM 3 CBB CAK H25 CONECT H1 1 CAN CONECT H2 1 CAP CONECT H3 1 OAC CONECT H4 1 CAQ CONECT H5 1 CAO CONECT H6 1 NAT CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 CAG CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAS CONECT H17 1 CAS CONECT H18 1 CAR CONECT H21 1 CAL CONECT H22 1 CAJ CONECT H23 1 CAI CONECT H24 1 CAK CONECT H25 1 CAM END HET 1NY 53 HETNAM 1NY 4-{[(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)c HETNAM 2 1NY arbonyl]amino}benzoic acid FORMUL 1NY C26 H23 N1 O3 RESIDUE 1NZ 55 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 O34 N35 CONECT O34 2 C33 C37 CONECT N35 2 C33 C36 CONECT C36 3 N35 C37 N41 CONECT C37 3 O34 C36 C38 CONECT C38 3 C37 C39 H12 CONECT C39 3 C38 C40 H13 CONECT C40 3 C39 N41 H14 CONECT N41 2 C36 C40 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C38 CONECT H13 1 C39 CONECT H14 1 C40 END HET 1NZ 55 HETNAM 1NZ 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluorometh HETNAM 2 1NZ yl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-o HETNAM 3 1NZ ne FORMUL 1NZ C28 H14 F6 N4 O3 RESIDUE 1O0 53 CONECT C1 3 C2 C6 F31 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F28 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 F32 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N10 H3 H4 CONECT N8 2 C9 C17 CONECT C9 3 N8 N10 H5 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 N8 C12 O18 CONECT O18 1 C17 CONECT F19 1 C27 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 C33 CONECT C26 3 C21 C25 C27 CONECT C27 4 F19 C26 F29 F30 CONECT F28 1 C3 CONECT F29 1 C27 CONECT F30 1 C27 CONECT F31 1 C1 CONECT F32 1 C5 CONECT C33 3 C25 C34 N35 CONECT C34 3 C33 C38 H12 CONECT N35 2 C33 C36 CONECT C36 3 N35 C37 H13 CONECT C37 3 C36 C38 H14 CONECT C38 3 C34 C37 H15 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C34 CONECT H13 1 C36 CONECT H14 1 C37 CONECT H15 1 C38 END HET 1O0 53 HETNAM 1O0 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4, HETNAM 2 1O0 6-trifluorobenzyl)quinazolin-4(1H)-one FORMUL 1O0 C27 H15 F6 N3 O2 RESIDUE 1O1 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H5 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H6 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H7 CONECT C16 3 C11 C15 H8 CONECT C17 3 C12 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H9 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 C24 H11 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT C27 3 C24 O29 O30 CONECT C28 4 C3 H14 H15 H16 CONECT O29 2 C27 H17 CONECT O30 1 C27 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 O19 CONECT H10 1 C22 CONECT H11 1 C23 CONECT H12 1 C25 CONECT H13 1 C26 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 O29 END HET 1O1 47 HETNAM 1O1 5-(4-carboxyphenoxy)-2-{[(4-methylphenyl)sulfonyl]amino HETNAM 2 1O1 }benzoic acid FORMUL 1O1 C21 H17 N1 O7 S1 RESIDUE 1O2 133 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 CAL CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT CAL 4 O1 CAM HAL HALA CONECT CAM 4 CAL OAN CBF HAM CONECT OAN 2 CAM CAO CONECT CAO 3 OAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 4 CAO CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 4 CAX CAZ HAY HAYA CONECT CAZ 4 CAY CBA HAZ HAZA CONECT CBA 4 CAZ CBB HBA HBAA CONECT CBB 4 CBA CBC HBB HBBA CONECT CBC 4 CBB CBD HBC HBCA CONECT CBD 4 CBC CBE HBD HBDA CONECT CBE 4 CBD HBE HBEA HBEB CONECT CBF 4 CAM OBG HBF HBFA CONECT OBG 2 CBF CBH CONECT CBH 3 OBG OBI CBJ CONECT OBI 1 CBH CONECT CBJ 4 CBH CBK HBJ HBJA CONECT CBK 4 CBJ CBL HBK HBKA CONECT CBL 4 CBK CBM HBL HBLA CONECT CBM 4 CBL CBN HBM HBMA CONECT CBN 4 CBM CBO HBN HBNA CONECT CBO 4 CBN CBP HBO HBOA CONECT CBP 4 CBO CBQ HBP HBPA CONECT CBQ 3 CBP CBR HBQ CONECT CBR 3 CBQ CBS HBR CONECT CBS 4 CBR CBT HBS HBSA CONECT CBT 4 CBS CBU HBT HBTA CONECT CBU 4 CBT CBV HBU HBUA CONECT CBV 4 CBU CBW HBV HBVA CONECT CBW 4 CBV CBX HBW HBWA CONECT CBX 4 CBW CBZ HBX HBXA CONECT CBZ 4 CBX CCA HBZ HBZA CONECT CCA 4 CBZ HCA HCAA HCAB CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HAZ 1 CAZ CONECT HAZA 1 CAZ CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HBB 1 CBB CONECT HBBA 1 CBB CONECT HBC 1 CBC CONECT HBCA 1 CBC CONECT HBD 1 CBD CONECT HBDA 1 CBD CONECT HBE 1 CBE CONECT HBEA 1 CBE CONECT HBEB 1 CBE CONECT HBF 1 CBF CONECT HBFA 1 CBF CONECT HBJ 1 CBJ CONECT HBJA 1 CBJ CONECT HBK 1 CBK CONECT HBKA 1 CBK CONECT HBL 1 CBL CONECT HBLA 1 CBL CONECT HBM 1 CBM CONECT HBMA 1 CBM CONECT HBN 1 CBN CONECT HBNA 1 CBN CONECT HBO 1 CBO CONECT HBOA 1 CBO CONECT HBP 1 CBP CONECT HBPA 1 CBP CONECT HBQ 1 CBQ CONECT HBR 1 CBR CONECT HBS 1 CBS CONECT HBSA 1 CBS CONECT HBT 1 CBT CONECT HBTA 1 CBT CONECT HBU 1 CBU CONECT HBUA 1 CBU CONECT HBV 1 CBV CONECT HBVA 1 CBV CONECT HBW 1 CBW CONECT HBWA 1 CBW CONECT HBX 1 CBX CONECT HBXA 1 CBX CONECT HBZ 1 CBZ CONECT HBZA 1 CBZ CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCAB 1 CCA END HET 1O2 133 HETSYN 1O2 1-oleoyl,2-palmitoyl-3-O(alpha-D-galactopyranosyl)-sn-g HETSYN 2 1O2 lycerol HETNAM 1O2 (2S)-3-(alpha-D-galactopyranosyloxy)-2-(hexadecanoyloxy HETNAM 2 1O2 )propyl (9Z)-octadec-9-enoate FORMUL 1O2 C43 H80 O10 RESIDUE 1O3 41 CONECT C1 3 C2 C6 F27 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 BR1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 S7 CONECT S7 4 C6 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H4 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H6 CONECT C16 3 C11 C15 H7 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H8 CONECT O19 1 C17 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C25 H11 CONECT C25 3 C24 C26 H12 CONECT C26 3 C21 C25 H13 CONECT F27 1 C1 CONECT BR1 1 C3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 N10 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 O18 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C24 CONECT H12 1 C25 CONECT H13 1 C26 END HET 1O3 41 HETNAM 1O3 2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybe HETNAM 2 1O3 nzoic acid FORMUL 1O3 C19 H13 Br1 F1 N1 O5 S1 RESIDUE 1O4 76 CONECT C8 4 C7 C9 O5 H6 CONECT C5 4 C6 O3 H51 H52 CONECT C6 4 C5 C7 O4 H4 CONECT N6 3 C17 HN62 HN61 CONECT N1 2 C10 C11 CONECT C2 4 C1 C3 O11 H2 CONECT N3 2 C13 C14 CONECT C4 4 O C3 H42 H41 CONECT N 3 C10 C12 C9 CONECT C 4 C1 N5 O10 H CONECT O 2 C4 P CONECT C1 4 C2 C O12 H1 CONECT C10 3 N1 N H10 CONECT C11 3 N1 C12 C14 CONECT C12 3 N C11 N2 CONECT C13 3 N3 N2 H13 CONECT C14 3 N3 C11 N4 CONECT C15 3 C16 N5 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 N6 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 N5 H23 CONECT C3 4 C2 C4 O10 H3 CONECT C7 4 C8 C6 O6 H5 CONECT C9 4 C8 N O4 H7 CONECT N2 2 C12 C13 CONECT N4 3 C14 HN41 HN42 CONECT N5 3 C C15 C23 CONECT O1 2 P P1 CONECT O10 2 C C3 CONECT O11 2 C2 HO11 CONECT O12 2 C1 HO12 CONECT O2 1 P1 CONECT O3 2 C5 P1 CONECT O4 2 C6 C9 CONECT O5 2 C8 HO5 CONECT O6 2 C7 HO6 CONECT O7 2 P1 H8 CONECT O8 2 P H9 CONECT O9 1 P CONECT P 4 O O1 O8 O9 CONECT P1 4 O1 O2 O3 O7 CONECT H6 1 C8 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C6 CONECT HN62 1 N6 CONECT HN61 1 N6 CONECT H2 1 C2 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H 1 C CONECT H1 1 C1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H3 1 C3 CONECT H5 1 C7 CONECT H7 1 C9 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H8 1 O7 CONECT H9 1 O8 END HET 1O4 76 HETNAM 1O4 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b HETNAM 2 1O4 is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [( HETNAM 3 1O4 2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3 HETNAM 4 1O4 ,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate FORMUL 1O4 C24 H30 N7 O13 P2 1+ RESIDUE 1O5 50 CONECT O3 1 S CONECT S 4 O3 O2 N3 C12 CONECT O2 1 S CONECT N3 3 S H1 H2 CONECT C12 3 S C11 C13 CONECT C11 3 C12 C10 H3 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H4 H5 H6 CONECT C15 3 C13 C16 H7 CONECT C16 3 C15 C10 H8 CONECT C10 3 C11 C16 C7 CONECT C7 3 C10 N2 C8 CONECT N2 2 C7 N1 CONECT N1 3 N2 C6 H9 CONECT C8 3 C7 C9 C6 CONECT C9 3 C8 C3 H10 CONECT C3 3 C9 O1 C4 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H11 H12 CONECT C1 4 C2 H13 H14 H15 CONECT C6 3 N1 C8 C5 CONECT C5 3 C6 C4 H16 CONECT C4 3 C3 C5 C17 CONECT C17 3 C4 C20 C18 CONECT C20 3 C17 N5 H17 CONECT N5 2 C20 N4 CONECT N4 3 N5 C19 C18 CONECT C19 4 N4 H18 H19 H20 CONECT C18 3 C17 N4 H21 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C11 CONECT H4 1 C14 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H10 1 C9 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 C5 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C19 CONECT H21 1 C18 CONECT H9 1 N1 END HET 1O5 50 HETNAM 1O5 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-y HETNAM 2 1O5 l]-2-methylbenzenesulfonamide FORMUL 1O5 C20 H21 N5 O3 S1 RESIDUE 1O6 58 CONECT C1 4 C2 C6 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 C28 H5 CONECT C4 4 C3 C5 H6 H7 CONECT C5 4 C4 C6 H8 H9 CONECT C6 4 C1 C5 C7 H10 CONECT C7 3 C6 O8 N10 CONECT O8 1 C7 CONECT C9 4 N10 C29 C30 H11 CONECT N10 3 C7 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 O20 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT C17 3 C12 O18 O19 CONECT O18 2 C17 H15 CONECT O19 1 C17 CONECT O20 2 C14 C21 CONECT C21 3 O20 C22 C26 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C24 C26 H19 CONECT C26 3 C21 C25 H20 CONECT C28 4 C3 H21 H22 H23 CONECT C29 4 C9 H24 H25 H26 CONECT C30 4 C9 H27 H28 H29 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C9 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 O18 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H26 1 C29 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C30 END HET 1O6 58 HETNAM 1O6 2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)ami HETNAM 2 1O6 no}-5-phenoxybenzoic acid FORMUL 1O6 C24 H29 N1 O4 RESIDUE 1O7 28 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C12 CONECT C11 3 C8 C10 C12 CONECT C7 3 C6 N1 O2 CONECT C8 3 C11 N1 S1 CONECT C9 3 C10 S1 H3 CONECT C10 3 C11 C9 H4 CONECT C12 3 C6 C11 C13 CONECT C13 3 C12 C3 H5 CONECT N1 3 C7 C8 H6 CONECT C3 3 C4 C13 O1 CONECT C1 4 C2 H7 H8 H9 CONECT C2 4 C1 O1 H10 H11 CONECT O1 2 C3 C2 CONECT O2 1 C7 CONECT S1 2 C8 C9 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C13 CONECT H6 1 N1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C2 END HET 1O7 28 HETNAM 1O7 8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one FORMUL 1O7 C13 H11 N1 O2 S1 RESIDUE 1O8 44 CONECT C2' 4 C1' C7 H1 H2 CONECT C1' 4 C2' C18 H3 H4 CONECT C18 4 C1' C5 H5 H6 CONECT C5 3 C18 C4 C6 CONECT C4 3 C5 C3 H7 CONECT C3 3 C4 C2 H8 CONECT C2 3 C3 C1 H9 CONECT C1 3 C2 C6 H10 CONECT C6 3 C5 C1 C7 CONECT C7 3 C2' C6 C8 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H12 H13 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H18 H19 H20 CONECT C14 3 C13 C15 H21 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C15 H22 CONECT H1 1 C2' CONECT H2 1 C2' CONECT H3 1 C1' CONECT H4 1 C1' CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C4 CONECT H8 1 C3 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C8 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C14 CONECT H22 1 O2 END HET 1O8 44 HETNAM 1O8 (2E,4E,6Z,8E)-8-(3,4-dihydronaphthalen-1(2H)-ylidene)-3 HETNAM 2 1O8 ,7-dimethylocta-2,4,6-trienoic acid FORMUL 1O8 C20 H22 O2 RESIDUE 1O9 67 CONECT N1 3 C2 C5 C13 CONECT C2 4 N1 C3 C6 C9 CONECT C3 4 C2 C4 H1 H2 CONECT C4 4 C3 C5 C26 H3 CONECT C5 4 N1 C4 C21 H4 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 2 C6 H5 CONECT C9 4 C2 C10 H6 H7 CONECT C10 4 C9 C11 C12 H8 CONECT C11 4 C10 H9 H10 H11 CONECT C12 4 C10 H12 H13 H14 CONECT C13 3 N1 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 C20 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 C32 CONECT C19 3 C18 C20 H17 CONECT C20 3 C15 C19 H18 CONECT C21 3 C5 S22 N25 CONECT S22 2 C21 C23 CONECT C23 3 S22 C24 H19 CONECT C24 3 C23 N25 H20 CONECT N25 2 C21 C24 CONECT C26 3 C4 N27 C31 CONECT N27 2 C26 C28 CONECT C28 3 N27 C29 H21 CONECT C29 3 C28 N30 H22 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H23 CONECT C32 4 C18 C33 C34 C35 CONECT C33 4 C32 H24 H25 H26 CONECT C34 4 C32 H27 H28 H29 CONECT C35 4 C32 H30 H31 H32 CONECT H1 1 C3 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 O8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 C31 CONECT H24 1 C33 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 CONECT H30 1 C35 CONECT H31 1 C35 CONECT H32 1 C35 END HET 1O9 67 HETNAM 1O9 (4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-py HETNAM 2 1O9 razin-2-yl-5-(1,3-thiazol-2-yl)-L-proline FORMUL 1O9 C27 H32 N4 O3 S1 RESIDUE 1OA 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 F26 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 N7 CONECT N7 3 C6 C8 H5 CONECT C8 3 N7 O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 N12 H6 CONECT N12 2 C11 N13 CONECT N13 3 N12 C14 C18 CONECT C14 3 C10 N13 N15 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 C20 CONECT C17 3 C16 C18 H7 CONECT C18 3 N13 C17 O19 CONECT O19 2 C18 H8 CONECT C20 4 C16 C21 C25 H9 CONECT C21 4 C20 C22 H10 H11 CONECT C22 4 C21 N23 H12 H13 CONECT N23 3 C22 C24 H14 CONECT C24 4 N23 C25 H16 H17 CONECT C25 4 C20 C24 H18 H19 CONECT F26 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 N7 CONECT H6 1 C11 CONECT H7 1 C17 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 N23 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H8 1 O19 END HET 1OA 44 HETNAM 1OA N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo HETNAM 2 1OA [1,5-a]pyrimidine-3-carboxamide FORMUL 1OA C18 H18 F1 N5 O2 RESIDUE 1OB 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C28 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 C8 H5 H6 CONECT C8 3 C7 C9 N13 CONECT C9 3 C8 C10 H7 CONECT C10 3 C9 N11 O27 CONECT N11 3 C10 C12 N16 CONECT C12 3 N11 N13 C14 CONECT N13 2 C8 C12 CONECT C14 3 C12 C15 C17 CONECT C15 3 C14 N16 H9 CONECT N16 2 N11 C15 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 H10 CONECT C20 3 N19 C21 C25 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 C23 H12 CONECT C23 3 C22 C24 F26 CONECT C24 3 C23 C25 H13 CONECT C25 3 C20 C24 H14 CONECT F26 1 C23 CONECT O27 2 C10 H8 CONECT C28 2 C3 N29 CONECT N29 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H9 1 C15 CONECT H10 1 N19 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H8 1 O27 END HET 1OB 43 HETNAM 1OB 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[ HETNAM 2 1OB 1,5-a]pyrimidine-3-carboxamide FORMUL 1OB C21 H14 F1 N5 O2 RESIDUE 1OC 61 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F38 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 C8 C16 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 N17 CONECT C11 3 C10 N12 H6 CONECT N12 3 C11 C14 H7 CONECT C14 3 C9 N12 N15 CONECT N15 2 C14 C16 CONECT C16 3 C7 N15 H8 CONECT N17 3 C10 C18 H9 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C24 CONECT C21 3 C20 N22 H10 CONECT N22 2 C21 N23 CONECT N23 3 N22 C24 C28 CONECT C24 3 C20 N23 N25 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 N29 CONECT C27 3 C26 C28 H11 CONECT C28 3 N23 C27 H12 CONECT N29 3 C26 C30 H13 CONECT C30 4 N29 C31 H14 H15 CONECT C31 4 C30 C32 C36 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 N34 H19 H20 CONECT N34 3 C33 C35 H21 CONECT C35 4 N34 C36 H23 H24 CONECT C36 4 C31 C35 F37 H25 CONECT F37 1 C36 CONECT F38 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 C8 CONECT H6 1 C11 CONECT H7 1 N12 CONECT H8 1 C16 CONECT H9 1 N17 CONECT H10 1 C21 CONECT H11 1 C27 CONECT H12 1 C28 CONECT H13 1 N29 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 N34 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 C36 END HET 1OC 61 HETNAM 1OC N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5- HETNAM 2 1OC ({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo HETNAM 3 1OC [1,5-a]pyrimidine-3-carboxamide FORMUL 1OC C26 H24 F2 N8 O1 RESIDUE 1OD 79 CONECT O34 1 C33 CONECT C33 3 O34 C35 N32 CONECT C35 3 C33 C40 C36 CONECT C40 3 C35 C39 H1 CONECT C39 3 C40 C38 H2 CONECT C38 3 C39 C37 H3 CONECT C37 3 C38 O41 C36 CONECT O41 2 C37 H4 CONECT C36 3 C35 C37 O42 CONECT O42 2 C36 H5 CONECT N32 3 C33 C31 H6 CONECT C31 4 N32 C30 H7 H8 CONECT C30 4 C31 C29 H9 H10 CONECT C29 4 C30 N14 H11 H12 CONECT N14 3 C29 C12 C15 CONECT C12 3 N14 O13 C10 CONECT O13 1 C12 CONECT C10 4 C12 C9 N11 H13 CONECT C9 4 C10 C43 O8 H14 CONECT C43 4 C9 H15 H16 H17 CONECT O8 2 C9 C7 CONECT N11 2 C10 C7 CONECT C7 3 O8 N11 C1 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 O44 C5 CONECT O44 2 C6 H18 CONECT C5 3 C6 O45 C4 CONECT O45 2 C5 H19 CONECT C4 3 C5 C3 H20 CONECT C3 3 C4 C2 H21 CONECT C2 3 C1 C3 H22 CONECT C15 4 N14 C16 H23 H24 CONECT C16 4 C15 C17 H25 H26 CONECT C17 4 C16 N18 H27 H28 CONECT N18 3 C17 C19 H29 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C26 C22 CONECT C26 3 C21 O27 C25 CONECT O27 2 C26 H30 CONECT C25 3 C26 O28 C24 CONECT O28 2 C25 H31 CONECT C24 3 C25 C23 H32 CONECT C23 3 C24 C22 H33 CONECT C22 3 C21 C23 H34 CONECT H1 1 C40 CONECT H2 1 C39 CONECT H3 1 C38 CONECT H4 1 O41 CONECT H5 1 O42 CONECT H6 1 N32 CONECT H7 1 C31 CONECT H8 1 C31 CONECT H9 1 C30 CONECT H10 1 C30 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H13 1 C10 CONECT H14 1 C9 CONECT H15 1 C43 CONECT H16 1 C43 CONECT H17 1 C43 CONECT H18 1 O44 CONECT H19 1 O45 CONECT H20 1 C4 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C15 CONECT H24 1 C15 CONECT H25 1 C16 CONECT H26 1 C16 CONECT H27 1 C17 CONECT H28 1 C17 CONECT H29 1 N18 CONECT H30 1 O27 CONECT H31 1 O28 CONECT H32 1 C24 CONECT H33 1 C23 CONECT H34 1 C22 END HET 1OD 79 HETSYN 1OD fluvibactin HETNAM 1OD (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}- HETNAM 2 1OD 2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol HETNAM 3 1OD e-4-carboxamide FORMUL 1OD C31 H34 N4 O10 RESIDUE 1OE 42 CONECT N 3 CA CAY CBA CONECT CA 4 N C H1 H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C H3 CONECT CAE 3 CAF CAI H4 CONECT CAF 3 CAE CAJ H5 CONECT CAG 3 CAH CAK H6 CONECT CAH 3 CAG CAL H7 CONECT CAI 3 CAE CAU H8 CONECT CAJ 3 CAF CAX H9 CONECT CAK 3 CAG CAZ H10 CONECT CAL 3 CAH CBA H11 CONECT CAM 3 CAV SAR H12 CONECT CAN 3 CAY CAZ H13 CONECT CAT 3 CAY NAQ OAB CONECT CAU 3 CAI CAX CLA CONECT CAV 3 CAM CAX NAP CONECT CAW 3 NAP NAQ SAR CONECT CAX 3 CAJ CAU CAV CONECT CAY 3 N CAN CAT CONECT CAZ 3 CAK CAN CBA CONECT CBA 3 N CAL CAZ CONECT NAP 2 CAV CAW CONECT NAQ 3 CAT CAW H14 CONECT OAB 1 CAT CONECT SAR 2 CAM CAW CONECT CLA 1 CAU CONECT H1 1 CA CONECT H2 1 CA CONECT H3 1 OXT CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAH CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAK CONECT H11 1 CAL CONECT H12 1 CAM CONECT H13 1 CAN CONECT H14 1 NAQ END HET 1OE 42 HETNAM 1OE 2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]in HETNAM 2 1OE dol-1-yl]ethanoic acid FORMUL 1OE C20 H14 Cl1 N3 O3 S1 RESIDUE 1OF 74 CONECT C8 4 C7 C9 O5 H6 CONECT C5 4 C6 O3 H52 H51 CONECT C6 4 C5 C7 O4 H4 CONECT N6 3 C19 C20 HN6 CONECT N1 2 C10 C11 CONECT C2 4 C1 C3 O11 H2 CONECT N3 2 C13 C14 CONECT C4 4 O C3 H42 H41 CONECT N 3 C10 C12 C9 CONECT C 4 C1 N5 O10 H CONECT O 2 C4 P CONECT C1 4 C2 C O12 H1 CONECT C10 3 N1 N H10 CONECT C11 3 N1 C12 C14 CONECT C12 3 N C11 N2 CONECT C13 3 N3 N2 H13 CONECT C14 3 N3 C11 N4 CONECT C15 3 C16 N5 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 C19 H18 CONECT C19 3 N6 C18 H19 CONECT C20 3 N6 C21 O13 CONECT C21 3 C17 C20 C22 CONECT C22 3 C21 N5 H22 CONECT C3 4 C2 C4 O10 H3 CONECT C7 4 C8 C6 O6 H5 CONECT C9 4 C8 N O4 H7 CONECT N2 2 C12 C13 CONECT N4 3 C14 HN41 HN42 CONECT N5 3 C C15 C22 CONECT O1 2 P P1 CONECT O10 2 C C3 CONECT O11 2 C2 HO11 CONECT O12 2 C1 HO12 CONECT O13 1 C20 CONECT O2 1 P1 CONECT O3 2 C5 P1 CONECT O4 2 C6 C9 CONECT O5 2 C8 HO5 CONECT O6 2 C7 HO6 CONECT O7 2 P1 H8 CONECT O8 1 P CONECT O9 2 P H9 CONECT P 4 O O1 O8 O9 CONECT P1 4 O1 O2 O3 O7 CONECT H6 1 C8 CONECT H52 1 C5 CONECT H51 1 C5 CONECT H4 1 C6 CONECT HN6 1 N6 CONECT H2 1 C2 CONECT H42 1 C4 CONECT H41 1 C4 CONECT H 1 C CONECT H1 1 C1 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H5 1 C7 CONECT H7 1 C9 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HO11 1 O11 CONECT HO12 1 O12 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT H8 1 O7 CONECT H9 1 O9 END HET 1OF 74 HETNAM 1OF [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b HETNAM 2 1OF is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [( HETNAM 3 1OF 2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(8-oxidany HETNAM 4 1OF lidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl h HETNAM 5 1OF ydrogen phosphate FORMUL 1OF C23 H28 N7 O14 P2 1+ RESIDUE 1OG 48 CONECT CAB 4 CBA H1 H2 H3 CONECT CBA 4 CAB CAC CAD OAS CONECT CAC 4 CBA H4 H5 H6 CONECT CAD 4 CBA H7 H8 H9 CONECT OAS 2 CBA CAW CONECT CAW 3 OAS OAH CAN CONECT OAH 1 CAW CONECT CAN 4 CAW CAV SAZ H10 CONECT CAV 4 CAN CAL CAM H11 CONECT CAL 3 CAV OAE H12 CONECT OAE 1 CAL CONECT CAM 3 CAV NAQ H13 CONECT NAQ 2 CAM CAY CONECT CAY 3 NAQ CAU CAX CONECT CAU 3 CAY OAK OAG CONECT OAK 2 CAU H15 CONECT OAG 1 CAU CONECT CAX 3 CAY CAP CAO CONECT CAP 4 CAX SAZ H16 H17 CONECT SAZ 4 CAN CAP OAI OAJ CONECT OAI 1 SAZ CONECT OAJ 1 SAZ CONECT CAO 4 CAX OAR H18 H14 CONECT OAR 2 CAO CAT CONECT CAT 3 OAR CAA OAF CONECT CAA 4 CAT H19 H20 H21 CONECT OAF 1 CAT CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAD CONECT H8 1 CAD CONECT H9 1 CAD CONECT H10 1 CAN CONECT H11 1 CAV CONECT H12 1 CAL CONECT H13 1 CAM CONECT H15 1 OAK CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAO CONECT H19 1 CAA CONECT H20 1 CAA CONECT H21 1 CAA CONECT H14 1 CAO END HET 1OG 48 HETSYN 1OG (3Z,5Z,7S,8R)-3-[(acetyloxy)methyl]-8-(tert-butoxycarbo HETSYN 2 1OG nyl)-7-formyl-7,8-dihydro-2H-1,5-thiazocine-4-carboxyli HETSYN 3 1OG c acid 1,1-dioxide HETNAM 1OG 7-alkylidenecephalosporin DCM-1-10, bound form FORMUL 1OG C16 H21 N O9 S RESIDUE 1OH 32 CONECT O2 2 C13 H2 CONECT C13 3 O2 C14 C12 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C4 H15 CONECT C12 3 C13 C11 H12 CONECT C11 3 C12 C4 H11 CONECT C4 3 C15 C11 C2 CONECT C2 4 C4 C5 C3 C1 CONECT C5 4 C2 H51 H52 H53 CONECT C3 4 C2 H31 H32 H33 CONECT C1 3 C2 C6 C10 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C1 C9 H10 CONECT H2 1 O2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H33 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1OH 32 HETSYN 1OH 2-(4'-Hydroxyphenyl)-2-phenylpropane; 4-alpha-Cumylphen HETSYN 2 1OH ol HETNAM 1OH 4-(1-methyl-1-phenylethyl)phenol FORMUL 1OH C15 H16 O1 RESIDUE 1OI 25 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C11 CONECT C6 3 C5 N1 O2 CONECT C11 3 C5 C10 C12 CONECT C7 3 C10 N1 S1 CONECT C8 3 C9 S1 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C11 C7 C9 CONECT C12 3 C11 C2 H4 CONECT N1 3 C6 C7 H5 CONECT C3 3 C4 C2 H6 CONECT C1 4 O1 H7 H8 H9 CONECT O1 2 C1 C2 CONECT C2 3 C12 C3 O1 CONECT O2 1 C6 CONECT S1 2 C7 C8 CONECT H1 1 C4 CONECT H2 1 C8 CONECT H3 1 C9 CONECT H4 1 C12 CONECT H5 1 N1 CONECT H6 1 C3 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C1 END HET 1OI 25 HETNAM 1OI 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one FORMUL 1OI C12 H9 N1 O2 S1 RESIDUE 1OJ 71 CONECT C13 3 C12 O14 N15 CONECT C18 3 C17 C19 O23 CONECT C17 3 C18 C16 H1 CONECT C16 3 C17 C21 C12 CONECT C19 3 C18 C20 O22 CONECT C20 3 C19 C21 H2 CONECT C21 3 C16 C20 H3 CONECT C24 4 O23 C25 H4 H5 CONECT C12 4 C13 C16 N11 H6 CONECT C34 3 C33 C35 H7 CONECT C27 4 C26 H8 H9 H10 CONECT C33 3 C34 C32 H11 CONECT C1 3 N2 C6 H12 CONECT N2 2 C1 C3 CONECT C3 3 N2 C4 H13 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 H14 CONECT C7 3 C4 C8 H15 CONECT C8 3 C7 C9 H16 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H17 CONECT N11 3 C12 C9 H18 CONECT O14 1 C13 CONECT N15 3 C13 S29 H19 CONECT O22 2 C19 C26 CONECT O23 2 C18 C24 CONECT C25 4 C24 H20 H21 H22 CONECT C26 4 C27 O22 C28 H23 CONECT C28 4 C26 H24 H25 H26 CONECT S29 4 N15 O30 O31 C32 CONECT O30 1 S29 CONECT O31 1 S29 CONECT C32 3 C33 S29 C37 CONECT C35 3 C34 C36 H27 CONECT C36 3 C35 C37 S38 CONECT C37 3 C32 C36 H28 CONECT S38 4 C36 O39 O40 N41 CONECT O39 1 S38 CONECT O40 1 S38 CONECT N41 3 S38 H29 H30 CONECT H1 1 C17 CONECT H2 1 C20 CONECT H3 1 C21 CONECT H4 1 C24 CONECT H5 1 C24 CONECT H6 1 C12 CONECT H7 1 C34 CONECT H8 1 C27 CONECT H9 1 C27 CONECT H10 1 C27 CONECT H11 1 C33 CONECT H12 1 C1 CONECT H13 1 C3 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C10 CONECT H18 1 N11 CONECT H19 1 N15 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C35 CONECT H28 1 C37 CONECT H29 1 N41 CONECT H30 1 N41 END HET 1OJ 71 HETNAM 1OJ (2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinol HETNAM 2 1OJ in-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide FORMUL 1OJ C28 H30 N4 O7 S2 RESIDUE 1OK 68 CONECT C13 3 C18 C12 C14 CONECT C18 3 C13 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C15 N20 CONECT C15 3 C16 C12 H3 CONECT C21 4 C22 C23 N20 H4 CONECT C22 3 C21 C24 C28 CONECT C23 3 C21 N1 O36 CONECT C24 3 C22 C25 H5 CONECT C11 3 C12 C10 H6 CONECT C12 3 C13 C15 C11 CONECT C34 4 C33 H7 H8 H9 CONECT C27 3 C26 C28 H10 CONECT C33 4 C34 O29 C35 H11 CONECT N1 3 C23 S2 H12 CONECT S2 4 N1 C3 O37 O38 CONECT C3 3 S2 C4 C8 CONECT C4 3 C3 C5 H13 CONECT C5 3 C4 C6 H14 CONECT C6 3 C5 C7 H15 CONECT C7 3 C6 C8 H16 CONECT C8 3 C3 C7 H17 CONECT N9 2 C10 C14 CONECT C10 3 C11 N9 H18 CONECT C14 3 C13 N9 N19 CONECT N19 3 C14 H19 H20 CONECT N20 3 C16 C21 H21 CONECT C25 3 C24 C26 O30 CONECT C26 3 C27 C25 O29 CONECT C28 3 C22 C27 H22 CONECT O29 2 C33 C26 CONECT O30 2 C25 C31 CONECT C31 4 O30 C32 H23 H24 CONECT C32 4 C31 H25 H26 H27 CONECT C35 4 C33 H28 H29 H30 CONECT O36 1 C23 CONECT O37 1 S2 CONECT O38 1 S2 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 C24 CONECT H6 1 C11 CONECT H7 1 C34 CONECT H8 1 C34 CONECT H9 1 C34 CONECT H10 1 C27 CONECT H11 1 C33 CONECT H12 1 N1 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C8 CONECT H18 1 C10 CONECT H19 1 N19 CONECT H20 1 N19 CONECT H21 1 N20 CONECT H22 1 C28 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C35 END HET 1OK 68 HETNAM 1OK (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-( HETNAM 2 1OK propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide FORMUL 1OK C28 H30 N4 O5 S1 RESIDUE 1OL 35 CONECT C1 4 C3 H1 H20 H3 CONECT C2 4 C3 H4 H5 H6 CONECT C3 4 C1 C2 C4 H7 CONECT C4 4 C3 CA H8 H9 CONECT N 3 CA H H2 CONECT CA 4 C4 N C6 HA CONECT C6 4 CA O1 C7 H12 CONECT O1 2 C6 H13 CONECT C7 4 C6 C8 H14 H15 CONECT C8 4 C7 C9 C H16 CONECT C9 4 C8 H17 H18 H19 CONECT C 3 C8 O OXT CONECT O 1 C CONECT H1 1 C1 CONECT H20 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H 1 N CONECT HA 1 CA CONECT H12 1 C6 CONECT H13 1 O1 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 C9 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H2 1 N END HET 1OL 35 HETSYN 1OL Leu*Ala HETNAM 1OL (2R,4S,5S)-5-amino-4-hydroxy-2,7-dimethyloctanoic acid FORMUL 1OL C10 H21 N O3 RESIDUE 1OM 52 CONECT O1 2 C5 H1 CONECT C5 3 O1 C4 C6 CONECT C4 3 C5 C3 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C7 C1 CONECT C7 3 C2 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C1 4 C2 C14 C8 H27 CONECT C14 3 C1 C19 C15 CONECT C19 3 C14 C18 H7 CONECT C18 3 C19 C17 H8 CONECT C17 3 C18 N2 C16 CONECT N2 3 C17 C23 C22 CONECT C23 4 N2 H9 H10 H11 CONECT C22 4 N2 H12 H13 H14 CONECT C16 3 C17 C15 H15 CONECT C15 3 C14 C16 H16 CONECT C8 3 C1 C13 C9 CONECT C13 3 C8 C12 H17 CONECT C12 3 C13 C11 H18 CONECT C11 3 C12 N1 C10 CONECT N1 3 C11 C21 C20 CONECT C21 4 N1 H19 H20 H21 CONECT C20 4 N1 H22 H23 H24 CONECT C10 3 C11 C9 H25 CONECT C9 3 C8 C10 H26 CONECT H1 1 O1 CONECT H2 1 C4 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H7 1 C19 CONECT H8 1 C18 CONECT H9 1 C23 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C16 CONECT H16 1 C15 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C10 CONECT H26 1 C9 CONECT H27 1 C1 END HET 1OM 52 HETNAM 1OM 4-{bis[4-(dimethylamino)phenyl]methyl}phenol FORMUL 1OM C23 H26 N2 O1 RESIDUE 1ON 18 CONECT O10 1 C7 CONECT C7 3 O10 C8 C6 CONECT C8 4 C7 C9 H1 H7 CONECT C9 4 C8 C5 H2 H8 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H3 CONECT C2 3 C1 C3 H4 CONECT C5 3 C9 C6 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT H1 1 C8 CONECT H2 1 C9 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C9 END HET 1ON 18 HETSYN 1ON 1-indanone HETNAM 1ON 2,3-dihydro-1H-inden-1-one FORMUL 1ON C9 H8 O1 RESIDUE 1OO 45 CONECT F33 1 C30 CONECT C30 4 F33 F31 F32 C27 CONECT F31 1 C30 CONECT F32 1 C30 CONECT C27 3 C30 C28 C26 CONECT C28 3 C27 C29 H1 CONECT C29 3 C28 C24 H2 CONECT C26 3 C27 C25 H3 CONECT C25 3 C26 C24 H4 CONECT C24 3 C29 C25 S21 CONECT S21 4 C24 O22 O23 N20 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N20 3 S21 C19 H5 CONECT C19 3 N20 C13 C34 CONECT C13 3 C19 F17 C11 CONECT F17 1 C13 CONECT C34 3 C19 C18 H6 CONECT C18 3 C34 C12 H7 CONECT C12 3 C18 F16 C11 CONECT F16 1 C12 CONECT C11 3 C13 C12 C10 CONECT C10 3 C11 O15 C09 CONECT O15 1 C10 CONECT C09 3 C10 C08 C05 CONECT C08 3 C09 N07 H8 CONECT C05 3 C09 C06 C01 CONECT C06 3 C05 N07 N04 CONECT N07 3 C08 C06 H9 CONECT N04 2 C06 C03 CONECT C03 3 N04 C02 H10 CONECT C02 3 C03 CL C01 CONECT CL 1 C02 CONECT C01 3 C05 C02 H11 CONECT H1 1 C28 CONECT H2 1 C29 CONECT H3 1 C26 CONECT H4 1 C25 CONECT H5 1 N20 CONECT H6 1 C34 CONECT H7 1 C18 CONECT H8 1 C08 CONECT H9 1 N07 CONECT H10 1 C03 CONECT H11 1 C01 END HET 1OO 45 HETNAM 1OO N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl] HETNAM 2 1OO -2,4-difluorophenyl}-4-(trifluoromethyl)benzenesulfonam HETNAM 3 1OO ide FORMUL 1OO C21 H11 Cl1 F5 N3 O3 S1 RESIDUE 1OP 40 CONECT C10 4 C11 C09 H1 H20 CONECT C11 4 C10 O2 H3 H4 CONECT N 3 CA H H2 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 N C CB HA CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H9 CONECT CD2 3 CG CE2 H10 CONECT CE1 3 CD1 CZ H11 CONECT CE2 3 CD2 CZ H12 CONECT CZ 3 CE1 CE2 O1 CONECT O1 2 CZ C07 CONECT C07 4 O1 C08 H13 H14 CONECT C08 4 C07 C09 H15 H16 CONECT C09 4 C10 C08 H17 H18 CONECT O2 2 C11 H19 CONECT H1 1 C10 CONECT H20 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT H9 1 CD1 CONECT H10 1 CD2 CONECT H11 1 CE1 CONECT H12 1 CE2 CONECT H13 1 C07 CONECT H14 1 C07 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H17 1 C09 CONECT H18 1 C09 CONECT H19 1 O2 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1OP 40 HETNAM 1OP O-(5-hydroxypentyl)-L-tyrosine FORMUL 1OP C14 H21 N O4 RESIDUE 1OQ 28 CONECT F4 1 C14 CONECT C14 4 F4 F2 F3 C10 CONECT F2 1 C14 CONECT F3 1 C14 CONECT C10 3 C14 N2 C11 CONECT N2 2 C10 C9 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C9 H3 CONECT C9 3 N2 C13 C7 CONECT C7 4 C9 C8 C4 H4 CONECT C8 2 C7 N1 CONECT N1 1 C8 CONECT C4 3 C7 C3 C5 CONECT C3 3 C4 C2 H5 CONECT C2 3 C3 C1 H6 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C1 H8 CONECT C1 3 C2 C6 F1 CONECT F1 1 C1 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C7 CONECT H5 1 C3 CONECT H6 1 C2 CONECT H7 1 C5 CONECT H8 1 C6 END HET 1OQ 28 HETNAM 1OQ (2S)-(4-fluorophenyl)[6-(trifluoromethyl)pyridin-2-yl]e HETNAM 2 1OQ thanenitrile FORMUL 1OQ C14 H8 F4 N2 RESIDUE 1OR 52 CONECT P 4 O1P O2P O5' O3' CONECT O1P 2 P H1 CONECT O2P 1 P CONECT C5' 4 O5' C4' H2 H3 CONECT O5' 2 P C5' CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H5 CONECT O3' 2 P C3' CONECT C2' 4 C3' O2' C1' H6 CONECT O2' 2 C2' H7 CONECT C1' 4 O4' C2' N9 H8 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H9 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H10 CONECT N9 3 C1' C4 C8 CONECT N6 3 C6 C26 C23 CONECT C26 4 N6 C27 H11 H12 CONECT C27 4 C26 C28 H13 H14 CONECT C28 4 C27 H15 H16 H17 CONECT C23 4 N6 C24 H18 H19 CONECT C24 4 C23 C25 H20 H21 CONECT C25 4 C24 H22 H23 H24 CONECT H1 1 O1P CONECT H2 1 C5' CONECT H3 1 C5' CONECT H4 1 C4' CONECT H5 1 C3' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C1' CONECT H9 1 C2 CONECT H10 1 C8 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C25 END HET 1OR 52 HETNAM 1OR (2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]t HETNAM 2 1OR etrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-dio HETNAM 3 1OR l 2-oxide FORMUL 1OR C16 H24 N5 O6 P1 RESIDUE 1OS 27 CONECT O1 1 P CONECT P 4 O1 O2 O3 C6 CONECT O2 2 P H1 CONECT O3 2 P H2 CONECT C6 4 P N3 C5 H3 CONECT N3 3 C6 H4 H5 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C8 C1 C3 CONECT C1 3 C2 N1 N2 CONECT N1 3 C1 H9 H10 CONECT N2 2 C1 H11 CONECT C3 3 C2 C4 H12 CONECT C4 3 C5 C3 H13 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C6 CONECT H4 1 N3 CONECT H5 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 N1 CONECT H10 1 N1 CONECT H11 1 N2 CONECT H12 1 C3 CONECT H13 1 C4 END HET 1OS 27 HETNAM 1OS [(R)-amino(4-carbamimidoylphenyl)methyl]phosphonic acid FORMUL 1OS C8 H12 N3 O3 P1 RESIDUE 1OT 29 CONECT O1 2 P H1 CONECT P 4 O1 O2 O3 C1 CONECT O2 2 P H2 CONECT O3 1 P CONECT C1 4 P N1 C2 H3 CONECT N1 3 C1 H4 H5 CONECT C2 3 C1 C10 C3 CONECT C10 3 C2 C9 H7 CONECT C9 3 C10 C5 H8 CONECT C5 3 C9 C4 N2 CONECT C4 3 C5 C3 H9 CONECT C3 3 C2 C4 H10 CONECT N2 3 C5 N3 C6 CONECT N3 2 N2 C8 CONECT C8 3 N3 C7 H11 CONECT C7 3 C8 C6 H12 CONECT C6 3 N2 C7 H13 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 C1 CONECT H4 1 N1 CONECT H5 1 N1 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C6 END HET 1OT 29 HETNAM 1OT {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic HETNAM 2 1OT acid FORMUL 1OT C10 H12 N3 O3 P1 RESIDUE 1OU 29 CONECT O1 1 P CONECT P 4 O1 O2 O3 C6 CONECT O2 2 P H1 CONECT O3 2 P H2 CONECT C6 4 P N4 C5 H3 CONECT N4 3 C6 H4 H5 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C2 H8 CONECT C2 3 C8 C3 N3 CONECT C3 3 C2 C4 H9 CONECT C4 3 C5 C3 H10 CONECT N3 3 C2 C1 H11 CONECT C1 3 N3 N1 N2 CONECT N1 2 C1 H12 CONECT N2 3 C1 H13 H14 CONECT H1 1 O2 CONECT H2 1 O3 CONECT H3 1 C6 CONECT H4 1 N4 CONECT H5 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 N3 CONECT H12 1 N1 CONECT H13 1 N2 CONECT H14 1 N2 END HET 1OU 29 HETNAM 1OU [(R)-amino(4-carbamimidamidophenyl)methyl]phosphonic ac HETNAM 2 1OU id FORMUL 1OU C8 H13 N4 O3 P1 RESIDUE 1OV 28 CONECT N1 2 C1 H1 CONECT C1 3 N1 N2 N3 CONECT N2 3 C1 H2 H3 CONECT N3 3 C1 C2 H4 CONECT C2 4 N3 C3 H5 H6 CONECT C3 4 C2 C4 H7 H8 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C4 N4 P H11 CONECT N4 3 C5 H12 H13 CONECT P 4 C5 O1 O3 O2 CONECT O1 1 P CONECT O3 2 P H15 CONECT O2 2 P H16 CONECT H1 1 N1 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 N4 CONECT H13 1 N4 CONECT H15 1 O3 CONECT H16 1 O2 END HET 1OV 28 HETNAM 1OV [(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid FORMUL 1OV C5 H15 N4 O3 P1 RESIDUE 1OX 33 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C2 C7 H4 CONECT C5 3 N17 N19 H5 CONECT C6 3 C3 C7 N17 CONECT C7 3 C4 C6 N19 CONECT C8 3 C9 C10 H6 CONECT C9 3 C8 C14 H7 CONECT C10 3 C8 C12 H8 CONECT C11 3 C13 C15 H9 CONECT C12 3 C10 N20 H11 CONECT C13 3 C11 C16 N18 CONECT C14 3 C9 N18 N20 CONECT C15 3 C11 N20 O21 CONECT C16 4 C13 N19 H12 H13 CONECT N17 2 C5 C6 CONECT N18 2 C13 C14 CONECT N19 3 C5 C7 C16 CONECT N20 3 C12 C14 C15 CONECT O21 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H11 1 C12 CONECT H12 1 C16 CONECT H13 1 C16 END HET 1OX 33 HETNAM 1OX 2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidi HETNAM 2 1OX n-4-one FORMUL 1OX C16 H12 N4 O1 RESIDUE 1OY 68 CONECT C1 4 C10 N1 C2 H1 CONECT C10 3 C1 N11 O10 CONECT N11 3 C10 C12 H2 CONECT C12 4 N11 C13 H3 H4 CONECT C13 4 C12 C14 H5 H6 CONECT C14 4 C13 O14 C15 H7 CONECT O14 2 C14 H8 CONECT C15 4 C14 O15 H9 H10 CONECT O15 2 C15 H11 CONECT O10 1 C10 CONECT N1 3 C1 C4 H12 CONECT C2 4 C1 C21 C3 H14 CONECT C21 3 C2 C26 C22 CONECT C26 3 C21 C25 H15 CONECT C25 3 C26 C24 H16 CONECT C22 3 C21 F2 C23 CONECT F2 1 C22 CONECT C23 3 C22 CL2 C24 CONECT CL2 1 C23 CONECT C24 3 C25 C23 H17 CONECT C3 4 C2 C37 C31 C4 CONECT C37 2 C3 N37 CONECT N37 1 C37 CONECT C31 3 C3 C32 C36 CONECT C32 3 C31 F3 C33 CONECT F3 1 C32 CONECT C33 3 C32 C34 H18 CONECT C36 3 C31 C35 H19 CONECT C35 3 C36 C34 H20 CONECT C34 3 C33 C35 CL3 CONECT CL3 1 C34 CONECT C4 4 N1 C3 C41 H21 CONECT C41 4 C4 C42 H22 H23 CONECT C42 4 C41 C45 C44 C43 CONECT C45 4 C42 H24 H25 H26 CONECT C44 4 C42 H27 H28 H29 CONECT C43 4 C42 H30 H31 H32 CONECT H1 1 C1 CONECT H2 1 N11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 O14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 O15 CONECT H12 1 N1 CONECT H14 1 C2 CONECT H15 1 C26 CONECT H16 1 C25 CONECT H17 1 C24 CONECT H18 1 C33 CONECT H19 1 C36 CONECT H20 1 C35 CONECT H21 1 C4 CONECT H22 1 C41 CONECT H23 1 C41 CONECT H24 1 C45 CONECT H25 1 C45 CONECT H26 1 C45 CONECT H27 1 C44 CONECT H28 1 C44 CONECT H29 1 C44 CONECT H30 1 C43 CONECT H31 1 C43 CONECT H32 1 C43 END HET 1OY 68 HETNAM 1OY (3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fl HETNAM 2 1OY uorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2- HETNAM 3 1OY dimethylpropyl)-D-prolinamide FORMUL 1OY C27 H31 Cl2 F2 N3 O3 RESIDUE 1OZ 51 CONECT N 2 CA CAV CONECT CA 4 N C NAS H3 CONECT C 3 CA O NBE CONECT O 1 C CONECT CAA 4 NBE H4 H5 H6 CONECT CAD 3 CAE CAF H7 CONECT CAE 3 CAD CAK H8 CONECT CAF 3 CAD CAL H9 CONECT CAG 3 CAH CAM H10 CONECT CAH 3 CAG CAN H11 CONECT CAI 3 CAJ CAO H12 CONECT CAJ 3 CAI CAP H13 CONECT CAK 3 CAE CAX H14 CONECT CAL 3 CAF CAX H15 CONECT CAM 3 CAG CAZ H16 CONECT CAN 3 CAH CBA H17 CONECT CAO 3 CAI CBB H18 CONECT CAP 3 CAJ CBC H19 CONECT CAQ 3 CAY CBB H20 CONECT CAU 3 CAY NAS OAB CONECT CAV 3 N CAX CAZ CONECT CAX 3 CAK CAL CAV CONECT CAY 3 CAQ CAU NAT CONECT CAZ 3 CAM CAV CBA CONECT CBA 3 CAN CAZ NBE CONECT CBB 3 CAO CAQ CBC CONECT CBC 3 CAP CBB NAT CONECT NAS 3 CA CAU H22 CONECT NAT 3 CAY CBC H23 CONECT NBE 3 C CAA CBA CONECT OAB 1 CAU CONECT H3 1 CA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAD CONECT H8 1 CAE CONECT H9 1 CAF CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 CAI CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAP CONECT H20 1 CAQ CONECT H22 1 NAS CONECT H23 1 NAT END HET 1OZ 51 HETNAM 1OZ N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzod HETNAM 2 1OZ iazepin-3-yl]-1H-indole-2-carboxamide FORMUL 1OZ C25 H20 N4 O2 RESIDUE 1P0 52 CONECT OAA 2 CAG H1 CONECT CAG 4 OAA CAJ H2 H3 CONECT CAJ 4 CAG NAZ H4 H5 CONECT NAZ 3 CAJ CAD NAS CONECT CAD 3 NAZ CAV H6 CONECT NAS 2 NAZ NAP CONECT NAP 2 NAS CAV CONECT CAV 3 CAD NAP CAM CONECT CAM 4 CAV NAY H7 H8 CONECT NAY 3 CAM CAO CAN CONECT CAO 4 NAY CAX H10 H11 CONECT CAX 3 CAO CAF NAR CONECT CAF 3 CAX NBB H12 CONECT NAR 2 CAX NAU CONECT NAU 2 NAR NBB CONECT NBB 3 CAF NAU CAL CONECT CAL 4 NBB CAI H13 H14 CONECT CAI 4 CAL OAC H15 H16 CONECT OAC 2 CAI H17 CONECT CAN 4 NAY CAW H18 H19 CONECT CAW 3 CAN CAE NAQ CONECT CAE 3 CAW NBA H20 CONECT NAQ 2 CAW NAT CONECT NAT 2 NAQ NBA CONECT NBA 3 CAE NAT CAK CONECT CAK 4 NBA CAH H21 H22 CONECT CAH 4 CAK OAB H23 H24 CONECT OAB 2 CAH H25 CONECT H1 1 OAA CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAD CONECT H7 1 CAM CONECT H8 1 CAM CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAF CONECT H13 1 CAL CONECT H14 1 CAL CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 OAC CONECT H18 1 CAN CONECT H19 1 CAN CONECT H20 1 CAE CONECT H21 1 CAK CONECT H22 1 CAK CONECT H23 1 CAH CONECT H24 1 CAH CONECT H25 1 OAB END HET 1P0 52 HETNAM 1P0 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1 HETNAM 2 1P0 -diyl)]triethanol FORMUL 1P0 C15 H24 N10 O3 RESIDUE 1P1 146 CONECT C 3 N O C5 CONECT N 3 C C25 HN CONECT O 1 C CONECT C1 3 C2 N2 C3 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 C1 C6 HN2 CONECT O2 1 C12 CONECT C3 3 C1 N1 H3 CONECT N3 3 C8 C9 C10 CONECT O3 1 C17 CONECT C4 4 N1 H4 H4A H4B CONECT N4 3 C7 C12 HN4 CONECT O4 1 C22 CONECT C5 3 C N1 C2 CONECT N5 3 C14 C15 C16 CONECT O5 1 C26 CONECT C6 3 O1 N2 C10 CONECT N6 2 C13 C16 CONECT O6 1 C32 CONECT C7 3 N4 C8 C11 CONECT N7 3 C13 C17 HN7 CONECT O7 1 C38 CONECT C8 3 N3 C7 H8 CONECT N8 3 C18 C20 C21 CONECT O8 1 C43 CONECT C9 4 N3 H9 H9A H9B CONECT N9 2 C18 C19 CONECT O9 1 C48 CONECT C10 3 N3 C6 C11 CONECT N10 3 C19 C22 HN10 CONECT C11 3 C7 C10 H11 CONECT N11 3 C23 HN11 HN1A CONECT C12 3 O2 N4 C16 CONECT N12 3 C26 C51 HN12 CONECT C13 3 N6 N7 C14 CONECT N13 3 C29 C30 C31 CONECT C14 3 N5 C13 H14 CONECT N14 3 C27 C32 HN14 CONECT C15 4 N5 H15 H15A H15B CONECT N15 3 C35 C36 C37 CONECT C16 3 N5 N6 C12 CONECT N16 3 C34 C38 HN16 CONECT C17 3 O3 N7 C18 CONECT N17 3 C40 C41 C42 CONECT C18 3 N8 N9 C17 CONECT N18 2 C39 C42 CONECT C19 3 N9 N10 C20 CONECT N19 3 C39 C43 HN19 CONECT C20 3 N8 C19 H20 CONECT N20 3 C44 C46 C47 CONECT C21 4 N8 H21 H21A H21B CONECT N21 2 C44 C45 CONECT C22 3 O4 N10 C49 CONECT N22 3 C45 C48 HN22 CONECT C23 4 N11 C24 C48 H23 CONECT N23 3 C49 HN23 HN2A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 N C24 H25 H25A CONECT C26 3 O5 N12 C31 CONECT C27 3 N14 C28 C29 CONECT C28 3 C27 C31 H28 CONECT C29 3 N13 C27 H29 CONECT C30 4 N13 H30 H30A H30B CONECT C31 3 N13 C26 C28 CONECT C32 3 O6 N14 C37 CONECT C33 3 C34 C37 H33 CONECT C34 3 N16 C33 C35 CONECT C35 3 N15 C34 H35 CONECT C36 4 N15 H36 H36A H36B CONECT C37 3 N15 C32 C33 CONECT C38 3 O7 N16 C42 CONECT C39 3 N18 N19 C40 CONECT C40 3 N17 C39 H40 CONECT C41 4 N17 H41 H41A H41B CONECT C42 3 N17 N18 C38 CONECT C43 3 O8 N19 C44 CONECT C44 3 N20 N21 C43 CONECT C45 3 N21 N22 C46 CONECT C46 3 N20 C45 H46 CONECT C47 4 N20 H47 H47A H47B CONECT C48 3 O9 N22 C23 CONECT C49 4 C22 N23 C50 H49 CONECT C50 4 C49 C51 H50 H50A CONECT C51 4 N12 C50 H51 H51A CONECT HN 1 N CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H50 1 C50 CONECT H50A 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 END HET 1P1 146 HETSYN 1P1 Cyclic Polyamide HETNAM 1P1 (22R,51R)-22,51-diamino-5,11,17,28,34,40,46,57-octameth HETNAM 2 1P1 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6 HETNAM 3 1P1 0,61,64,6 5-docosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1 HETNAM 4 1P1 ~16,19~.1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexacon HETNAM 5 1P1 ta-1(58),4(66),6,10( 65),12,16(64),18,27(63),29,33(62), HETNAM 6 1P1 35,39(61),41,45(60),47,56(59)-hexadecaene-3,9,15,21,26, HETNAM 7 1P1 32,38,44,50,55-decone FORMUL 1P1 C52 H60 N24 O10 RESIDUE 1P2 148 CONECT C 3 N O C5 CONECT N 3 C C25 HN CONECT O 1 C CONECT C1 3 C2 N2 C3 CONECT N1 3 C3 C4 C5 CONECT O1 1 C6 CONECT C2 3 C1 C5 H2 CONECT N2 3 C1 C6 HN2 CONECT O2 1 C12 CONECT C3 3 C1 N1 H3 CONECT N3 3 C8 C9 C10 CONECT O3 1 C17 CONECT C4 4 N1 H4 H4A H4B CONECT N4 3 C7 C12 HN4 CONECT O4 1 C22 CONECT C5 3 C N1 C2 CONECT N5 3 C14 C15 C16 CONECT O5 1 C26 CONECT C6 3 O1 N2 C10 CONECT O6 1 C32 CONECT C7 3 N4 C8 C11 CONECT N7 3 C13 C17 HN7 CONECT O7 1 C38 CONECT C8 3 N3 C7 H8 CONECT N8 3 C18 C20 C21 CONECT O8 1 C43 CONECT C9 4 N3 H9 H9A H9B CONECT N9 2 C18 C19 CONECT O9 1 C48 CONECT C10 3 N3 C6 C11 CONECT N10 3 C19 C22 HN10 CONECT C11 3 C7 C10 H11 CONECT N11 3 C24 HN11 HN1A CONECT C12 3 O2 N4 C16 CONECT N12 3 C26 C51 HN12 CONECT C13 3 N7 C14 C60 CONECT N13 3 C29 C30 C31 CONECT C14 3 N5 C13 H14 CONECT N14 3 C27 C32 HN14 CONECT C15 4 N5 H15 H15A H15B CONECT N15 3 C35 C36 C37 CONECT C16 3 N5 C12 C60 CONECT N16 3 C34 C38 HN16 CONECT C17 3 O3 N7 C18 CONECT N17 3 C40 C41 C42 CONECT C18 3 N8 N9 C17 CONECT C19 3 N9 N10 C20 CONECT N19 3 C39 C43 HN19 CONECT C20 3 N8 C19 H20 CONECT N20 3 C44 C46 C47 CONECT C21 4 N8 H21 H21A H21B CONECT N21 2 C44 C45 CONECT C22 3 O4 N10 C49 CONECT N22 3 C45 C48 HN22 CONECT C23 4 C24 C48 H23 H23A CONECT N23 3 C50 HN23 HN2A CONECT C24 4 N11 C23 C25 H24 CONECT C25 4 N C24 H25 H25A CONECT C26 3 O5 N12 C31 CONECT C27 3 N14 C28 C29 CONECT C28 3 C27 C31 H28 CONECT C29 3 N13 C27 H29 CONECT C30 4 N13 H30 H30A H30B CONECT C31 3 N13 C26 C28 CONECT C32 3 O6 N14 C37 CONECT C33 3 C34 C37 H33 CONECT C34 3 N16 C33 C35 CONECT C35 3 N15 C34 H35 CONECT C36 4 N15 H36 H36A H36B CONECT C37 3 N15 C32 C33 CONECT C38 3 O7 N16 C42 CONECT C39 3 N19 C40 C61 CONECT C40 3 N17 C39 H40 CONECT C41 4 N17 H41 H41A H41B CONECT C42 3 N17 C38 C61 CONECT C43 3 O8 N19 C44 CONECT C44 3 N20 N21 C43 CONECT C45 3 N21 N22 C46 CONECT C46 3 N20 C45 H46 CONECT C47 4 N20 H47 H47A H47B CONECT C48 3 O9 N22 C23 CONECT C49 4 C22 C50 H49 H49A CONECT C50 4 N23 C49 C51 H50 CONECT C51 4 N12 C50 H51 H51A CONECT C60 3 C13 C16 H60 CONECT C61 3 C39 C42 H61 CONECT HN 1 N CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HN16 1 N16 CONECT HN19 1 N19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT HN22 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN23 1 N23 CONECT HN2A 1 N23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H41B 1 C41 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H47B 1 C47 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H50 1 C50 CONECT H51 1 C51 CONECT H51A 1 C51 CONECT H60 1 C60 CONECT H61 1 C61 END HET 1P2 148 HETNAM 1P2 (23R,52R)-23,52-diamino-5,11,17,28,34,40,46,57-octameth HETNAM 2 1P2 yl-2,5,8,11,14,17,20,25,28,31,34,37,40,43,46,49,54,57,6 HETNAM 3 1P2 0,64-icosaazanonacyclo[54.2.1.1~4,7~.1~10,13~.1~16,19~. HETNAM 4 1P2 1~27,30~.1~33,36~.1~39,42~.1~45,48~]hexahexaconta-1(58) HETNAM 5 1P2 ,4(66),6,10(65),12,16(64),18,27(63),29,33(62),35,39(61) HETNAM 6 1P2 ,41,45(60),47,56(59)-hexadecaene-3,9,15,21,26,32,38,44, HETNAM 7 1P2 50,55-decone FORMUL 1P2 C54 H62 N22 O10 RESIDUE 1P3 25 CONECT C2 4 C3 H2C1 H2C2 H2C3 CONECT C3 4 C2 C20 C4 H3 CONECT C20 4 C3 N1 H201 H202 CONECT C4 4 C3 C5 H4C1 H4C2 CONECT C5 4 C4 C6 H5C1 H5C2 CONECT N1 3 C20 C6 C10 CONECT C6 4 C5 N1 H6C1 H6C2 CONECT C7 4 C10 H7C1 H7C2 H7C3 CONECT C10 3 N1 C7 O11 CONECT O11 1 C10 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H2C3 1 C2 CONECT H3 1 C3 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H4C1 1 C4 CONECT H4C2 1 C4 CONECT H5C1 1 C5 CONECT H5C2 1 C5 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 END HET 1P3 25 HETNAM 1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE FORMUL 1P3 C8 H15 N1 O1 RESIDUE 1P4 61 CONECT OAA 2 CAG H1 CONECT CAG 4 OAA CAJ H2 H3 CONECT CAJ 4 CAG CAM H4 H5 CONECT CAM 4 CAJ NBC H6 H7 CONECT NBC 3 CAM CAD NAV CONECT CAD 3 NBC CAY H8 CONECT NAV 2 NBC NAS CONECT NAS 2 NAV CAY CONECT CAY 3 CAD NAS CAP CONECT CAP 4 CAY NBB H9 H10 CONECT NBB 3 CAP CAR CAQ CONECT CAR 4 NBB CBA H12 H13 CONECT CBA 3 CAR CAF NAU CONECT CAF 3 CBA NBE H14 CONECT NAU 2 CBA NAX CONECT NAX 2 NAU NBE CONECT NBE 3 CAF NAX CAO CONECT CAO 4 NBE CAL H15 H16 CONECT CAL 4 CAO CAI H17 H18 CONECT CAI 4 CAL OAC H19 H20 CONECT OAC 2 CAI H21 CONECT CAQ 4 NBB CAZ H22 H23 CONECT CAZ 3 CAQ CAE NAT CONECT CAE 3 CAZ NBD H24 CONECT NAT 2 CAZ NAW CONECT NAW 2 NAT NBD CONECT NBD 3 CAE NAW CAN CONECT CAN 4 NBD CAK H25 H26 CONECT CAK 4 CAN CAH H27 H28 CONECT CAH 4 CAK OAB H29 H30 CONECT OAB 2 CAH H31 CONECT H1 1 OAA CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 CAD CONECT H9 1 CAP CONECT H10 1 CAP CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAF CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAL CONECT H18 1 CAL CONECT H19 1 CAI CONECT H20 1 CAI CONECT H21 1 OAC CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CAE CONECT H25 1 CAN CONECT H26 1 CAN CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAH CONECT H30 1 CAH CONECT H31 1 OAB END HET 1P4 61 HETNAM 1P4 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1 HETNAM 2 1P4 -diyl)]tripropan-1-ol FORMUL 1P4 C18 H30 N10 O3 RESIDUE 1P5 55 CONECT N3 3 C4 C6 C2 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 N3 C8 O7 CONECT C8 4 C6 C10 C14 H8 CONECT C10 4 C8 C11 H10 H10A CONECT C15 3 N13 C16 N20 CONECT C17 3 C21 C16 N18 CONECT C21 3 C17 C22 C29 CONECT C22 3 C21 N23 N27 CONECT C24 3 N23 C25 H24 CONECT C26 3 C25 N27 H26 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 N3 C1 H2 H2A CONECT O7 1 C6 CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 N13 H12 H12A CONECT N13 3 C15 C12 C14 CONECT C14 4 C8 N13 H14 H14A CONECT C16 3 C15 C17 H16 CONECT N18 2 C17 C19 CONECT C19 3 N18 N20 H19 CONECT N20 2 C15 C19 CONECT N23 2 C22 C24 CONECT C25 3 C24 C26 H25 CONECT N27 3 C22 C26 N28 CONECT N28 2 N27 C29 CONECT C29 3 C21 N28 N30 CONECT N30 3 C29 HN30 HN3A CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H25 1 C25 CONECT HN30 1 N30 CONECT HN3A 1 N30 END HET 1P5 55 HETNAM 1P5 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimid HETNAM 2 1P5 in-4-yl]-N,N-diethylpiperidine-3-carboxamide FORMUL 1P5 C20 H26 N8 O1 RESIDUE 1P6 42 CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 C1 N4 C21 H2 CONECT N4 3 C2 C5 HN4 CONECT C5 3 N4 N6 C10 CONECT N6 2 C5 C7 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C11 CONECT C10 3 C5 C9 H10 CONECT C11 3 C9 C12 C19 CONECT C12 3 C11 N13 N17 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 H16 CONECT N17 3 C12 C16 N18 CONECT N18 2 N17 C19 CONECT C19 3 C11 N18 N20 CONECT N20 3 C19 HN20 HN2A CONECT C21 3 C2 C22 C27 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 F25 C26 CONECT F25 1 C24 CONECT C26 3 C24 C27 H26 CONECT C27 3 C21 C26 H27 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HN20 1 N20 CONECT HN2A 1 N20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H26 1 C26 CONECT H27 1 C27 END HET 1P6 42 HETNAM 1P6 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-y HETNAM 2 1P6 l)pyrazolo[1,5-a]pyrimidin-2-amine FORMUL 1P6 C18 H16 F1 N7 RESIDUE 1P7 17 CONECT O9 1 C8 CONECT C8 3 O9 N7 C10 CONECT N7 3 C8 C6 H5 CONECT C6 4 N7 C5 H1 H6 CONECT C10 3 C8 C11 C5 CONECT C11 3 C10 C2 H2 CONECT C2 3 C11 CL1 C3 CONECT CL1 1 C2 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H3 CONECT C3 3 C2 C4 H4 CONECT H1 1 C6 CONECT H2 1 C11 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 N7 CONECT H6 1 C6 END HET 1P7 17 HETNAM 1P7 6-chloro-2,3-dihydro-1H-isoindol-1-one FORMUL 1P7 C8 H6 Cl1 N1 O1 RESIDUE 1P8 17 CONECT O8 1 C7 CONECT C7 3 O8 C6 N9 CONECT C6 4 C7 C5 H1 H2 CONECT N9 3 C7 C10 H3 CONECT C10 3 N9 C11 C5 CONECT C11 3 C10 C2 H4 CONECT C2 3 C11 BR1 C3 CONECT BR1 1 C2 CONECT C5 3 C6 C10 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C2 C4 H6 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 N9 CONECT H4 1 C11 CONECT H5 1 C4 CONECT H6 1 C3 END HET 1P8 17 HETNAM 1P8 6-bromo-1,3-dihydro-2H-indol-2-one FORMUL 1P8 C8 H6 Br1 N1 O1 RESIDUE 1P9 52 CONECT O22 1 C21 CONECT C21 3 O22 N20 C23 CONECT N20 3 C21 C19 H1 CONECT C23 4 C21 C24 H2 H3 CONECT C24 3 C23 C19 C14 CONECT C19 3 N20 C24 C18 CONECT C18 3 C19 C16 H4 CONECT C16 3 C18 BR1 C15 CONECT BR1 1 C16 CONECT C15 3 C16 C14 H5 CONECT C14 3 C24 C15 C13 CONECT C13 4 C14 N12 H6 H7 CONECT N12 3 C13 C10 C25 CONECT C10 3 N12 O11 N9 CONECT O11 1 C10 CONECT C25 3 N12 C30 C26 CONECT C30 3 C25 C29 N9 CONECT C29 3 C30 C28 H8 CONECT C28 3 C29 C27 H9 CONECT C27 3 C28 C26 H10 CONECT C26 3 C25 C27 H11 CONECT N9 3 C10 C30 C4 CONECT C4 4 N9 C5 C3 H12 CONECT C5 4 C4 C6 H13 H14 CONECT C6 3 C5 O8 O7 CONECT O8 1 C6 CONECT O7 2 C6 H15 CONECT C3 4 C4 C2 H16 H17 CONECT C2 4 C3 C1 H18 H19 CONECT C1 4 C2 H20 H21 H22 CONECT H1 1 N20 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C18 CONECT H5 1 C15 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C29 CONECT H9 1 C28 CONECT H10 1 C27 CONECT H11 1 C26 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 O7 CONECT H16 1 C3 CONECT H17 1 C3 CONECT H18 1 C2 CONECT H19 1 C2 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C1 END HET 1P9 52 HETNAM 1P9 (3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)met HETNAM 2 1P9 hyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic ac HETNAM 3 1P9 id FORMUL 1P9 C22 H22 Br1 N3 O4 RESIDUE 1PA 29 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CH CONECT CH 4 CZ CO HH2 HH3 CONECT CO 3 CH O1 O2 CONECT O1 2 CO HO1 CONECT O2 1 CO CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HH2 1 CH CONECT HH3 1 CH CONECT HO1 1 O1 CONECT HXT 1 OXT END HET 1PA 29 HETSYN 1PA p-(carboxymethyl)phenylalanine HETNAM 1PA 4-(carboxymethyl)-L-phenylalanine FORMUL 1PA C11 H13 N O4 RESIDUE 1PB 32 CONECT CP 3 CO CQ HP CONECT CA 3 CB CG HA CONECT CB 3 CA CC HB CONECT CC 4 CB CD HCC1 HCC2 CONECT CD 4 CC C1 HDC1 HDC2 CONECT CG 3 CA CH CL CONECT CH 3 CG CI HH CONECT CI 3 CH CJ HI CONECT C1 3 CD CN CR CONECT CJ 3 CI CK HJ CONECT CK 3 CJ CL HK CONECT CL 3 CG CK HL CONECT CN 3 C1 CO HN CONECT CO 3 CP CN HO CONECT CQ 3 CP CR HQ CONECT CR 3 C1 CQ HR CONECT HP 1 CP CONECT HA 1 CA CONECT HB 1 CB CONECT HCC1 1 CC CONECT HCC2 1 CC CONECT HDC1 1 CD CONECT HDC2 1 CD CONECT HH 1 CH CONECT HI 1 CI CONECT HJ 1 CJ CONECT HK 1 CK CONECT HL 1 CL CONECT HN 1 CN CONECT HO 1 CO CONECT HQ 1 CQ CONECT HR 1 CR END HET 1PB 32 HETSYN 1PB [(1E)-4-PHENYLBUT-1-ENYL]BENZENE HETNAM 1PB 1,4-DIPHENYL-2-BUTENE FORMUL 1PB C16 H16 RESIDUE 1PC 43 CONECT CP 4 CO CQ HP1 HP2 CONECT CA 3 CB CF CG CONECT CB 3 CA CC HB CONECT CC 3 CB CD HC CONECT CD 3 CC CE HD CONECT CE 3 CD CF HE CONECT CF 3 CA CE HF CONECT CG 4 CA CH CL NM CONECT CH 4 CG CI HH1 HH2 CONECT CI 4 CH CJ HI1 HI2 CONECT CJ 4 CI CK HJ1 HJ2 CONECT CK 4 CJ CL HK1 HK2 CONECT CL 4 CG CK HL1 HL2 CONECT NM 3 CG CN CR CONECT CN 4 NM CO HN1 HN2 CONECT CO 4 CP CN HO1 HO2 CONECT CQ 4 CP CR HQ1 HQ2 CONECT CR 4 NM CQ HR1 HR2 CONECT HP1 1 CP CONECT HP2 1 CP CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT HE 1 CE CONECT HF 1 CF CONECT HH1 1 CH CONECT HH2 1 CH CONECT HI1 1 CI CONECT HI2 1 CI CONECT HJ1 1 CJ CONECT HJ2 1 CJ CONECT HK1 1 CK CONECT HK2 1 CK CONECT HL1 1 CL CONECT HL2 1 CL CONECT HN1 1 CN CONECT HN2 1 CN CONECT HO1 1 CO CONECT HO2 1 CO CONECT HQ1 1 CQ CONECT HQ2 1 CQ CONECT HR1 1 CR CONECT HR2 1 CR END HET 1PC 43 HETSYN 1PC PHENCYCLIDINE HETNAM 1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE FORMUL 1PC C17 H25 N1 RESIDUE 1PD 57 CONECT O31 1 S35 CONECT S35 4 O31 O30 C8 N25 CONECT O30 1 S35 CONECT C8 3 S35 C3 C6 CONECT C3 3 C8 C7 H3 CONECT C7 3 C3 O33 C2 CONECT O33 2 C7 C18 CONECT C18 4 O33 C15 H18 H18A CONECT C15 3 C18 O29 N27 CONECT O29 1 C15 CONECT N27 3 C15 HN27 HN2A CONECT C2 3 C7 C1 H2 CONECT N25 3 S35 C13 HN25 CONECT C13 3 N25 N23 C11 CONECT N23 2 C13 C6 CONECT C6 3 C8 N23 C1 CONECT C1 3 C2 C6 H1 CONECT C11 3 C13 C12 C14 CONECT C12 3 C11 O32 C10 CONECT O32 2 C12 HO32 CONECT C14 3 C11 O28 N26 CONECT O28 1 C14 CONECT N26 3 C14 C20 N24 CONECT C20 4 N26 C19 H20 H20A CONECT C19 4 C20 C21 H19 H19A CONECT C21 4 C19 C17 C16 H21 CONECT C17 4 C21 H17 H17A H17B CONECT C16 4 C21 H16 H16A H16B CONECT N24 2 N26 C10 CONECT C10 3 C12 N24 C9 CONECT C9 3 C10 S34 C4 CONECT S34 2 C9 C5 CONECT C5 3 S34 N22 H5 CONECT N22 2 C5 C4 CONECT C4 3 C9 N22 H4 CONECT H3 1 C3 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN27 1 N27 CONECT HN2A 1 N27 CONECT H2 1 C2 CONECT HN25 1 N25 CONECT H1 1 C1 CONECT HO32 1 O32 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H5 1 C5 CONECT H4 1 C4 END HET 1PD 57 HETSYN 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol HETSYN 2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-be HETSYN 3 1PD nzothiadi azin-7-yl}oxy)acetamide HETNAM 1PD 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol HETNAM 2 1PD -5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4- HETNAM 3 1PD benzothia diazin-7-yl}oxy)acetamide FORMUL 1PD C21 H22 N6 O6 S2 RESIDUE 1PE 38 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 H121 H122 CONECT C22 4 C12 OH3 H221 H222 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 H131 H132 CONECT C23 4 OH3 C13 H231 H232 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 H141 H142 CONECT C24 4 OH4 C14 H241 H242 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 H151 H152 CONECT C25 4 OH5 C15 H251 H252 CONECT OH6 2 C15 C26 CONECT C16 4 C26 OH7 H161 H162 CONECT C26 4 OH6 C16 H261 H262 CONECT OH7 2 C16 HO7 CONECT HO2 1 OH2 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H261 1 C26 CONECT H262 1 C26 CONECT HO7 1 OH7 END HET 1PE 38 HETSYN 1PE PEG400 HETNAM 1PE PENTAETHYLENE GLYCOL FORMUL 1PE C10 H22 O6 RESIDUE 1PF 64 CONECT C10 3 C28 C09 C11 CONECT C14 3 C15 N13 C27 CONECT C15 3 C14 C16 H1 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C18 H3 CONECT C20 4 O19 C21 H4 H5 CONECT C22 4 C23 C21 H6 H7 CONECT C23 4 C22 C24 H8 H9 CONECT C24 4 C23 C25 H10 H11 CONECT C31 4 C30 N02 H12 H13 CONECT C30 4 C31 C05 H14 H15 CONECT C28 3 C10 C29 H16 CONECT C26 4 C25 C21 H17 H18 CONECT C25 4 C24 C26 H19 H20 CONECT C18 3 C17 O19 C27 CONECT C01 4 N02 H21 H22 H23 CONECT N02 3 C31 C01 C03 CONECT C03 4 N02 C04 H25 H26 CONECT C04 4 C03 C05 H27 H28 CONECT C05 4 C30 C04 O06 H29 CONECT O06 2 C05 C07 CONECT C07 3 O06 C08 C29 CONECT C08 3 C07 C09 H30 CONECT C09 3 C10 C08 H31 CONECT C11 3 C10 N12 C27 CONECT N12 3 C11 N13 H32 CONECT N13 2 C14 N12 CONECT O19 2 C20 C18 CONECT C21 4 C20 C22 C26 H33 CONECT C27 3 C14 C18 C11 CONECT C29 3 C28 C07 H34 CONECT H1 1 C15 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C31 CONECT H13 1 C31 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C28 CONECT H17 1 C26 CONECT H18 1 C26 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C01 CONECT H22 1 C01 CONECT H23 1 C01 CONECT H25 1 C03 CONECT H26 1 C03 CONECT H27 1 C04 CONECT H28 1 C04 CONECT H29 1 C05 CONECT H30 1 C08 CONECT H31 1 C09 CONECT H32 1 N12 CONECT H33 1 C21 CONECT H34 1 C29 END HET 1PF 64 HETNAM 1PF 4-(cyclohexylmethoxy)-3-{4-[(1-methylpiperidin-4-yl)oxy HETNAM 2 1PF ]phenyl}-2H-indazole FORMUL 1PF C26 H33 N3 O2 RESIDUE 1PG 41 CONECT C2 4 O1 C3 H21 H22 CONECT C1 4 O1 H11 H12 H13 CONECT O1 2 C2 C1 CONECT O2 2 C3 C4 CONECT C3 4 C2 O2 H31 H32 CONECT C4 4 O2 C5 H41 H42 CONECT C5 4 C4 O3 H51 H52 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 H61 H62 CONECT C7 4 C6 O4 H71 H72 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 H101 H102 CONECT C11 4 C10 O6 H111 H112 CONECT O6 2 C11 HO6 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HO6 1 O6 END HET 1PG 41 HETNAM 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-E HETNAM 2 1PG THANOL FORMUL 1PG C11 H24 O6 RESIDUE 1PH 47 CONECT C10 3 N11 C09 C28 CONECT N11 3 C10 N12 H1 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C28 CONECT C14 3 C13 C15 H2 CONECT C15 3 C14 C16 H3 CONECT C16 3 C15 N17 C27 CONECT C18 3 C20 N17 O19 CONECT C22 3 C21 C23 H4 CONECT C20 4 C18 C21 H5 H6 CONECT C21 3 C22 C20 C26 CONECT C23 3 C22 C24 H7 CONECT N01 3 S02 H8 H9 CONECT S02 4 N01 O03 O04 C05 CONECT O03 1 S02 CONECT O04 1 S02 CONECT C05 3 S02 C06 C29 CONECT C06 3 C05 C07 H10 CONECT C07 3 C06 C08 H11 CONECT C08 3 C07 C09 H12 CONECT C09 3 C10 C08 C29 CONECT N17 3 C16 C18 H13 CONECT O19 1 C18 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C21 C25 H16 CONECT C27 3 C16 C28 H17 CONECT C28 3 C10 C13 C27 CONECT C29 3 C05 C09 H18 CONECT H1 1 N11 CONECT H2 1 C14 CONECT H3 1 C15 CONECT H4 1 C22 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C23 CONECT H8 1 N01 CONECT H9 1 N01 CONECT H10 1 C06 CONECT H11 1 C07 CONECT H12 1 C08 CONECT H13 1 N17 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C29 END HET 1PH 47 HETNAM 1PH 2-phenyl-N-[3-(3-sulfamoylphenyl)-2H-indazol-5-yl]aceta HETNAM 2 1PH mide FORMUL 1PH C21 H18 N4 O3 S1 RESIDUE 1PI 32 CONECT C 3 O CA H4 CONECT N 3 CA H H2 CONECT O 1 C CONECT C1 4 C2 CG H1 H1A CONECT C2 4 C1 C3 H2B H2A CONECT C3 4 C2 NE H3 H3A CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 NE CG HD HDA CONECT NE 3 C3 CD CZ CONECT CG 4 C1 CB CD HG CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HNH1 CONECT NH2 3 CZ HNH2 HNHA CONECT H4 1 C CONECT H 1 N CONECT H2 1 N CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2B 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HNHA 1 NH2 END HET 1PI 32 HETNAM 1PI (3R)-3-[(2S)-2-amino-3-oxopropyl]piperidine-1-carboximi HETNAM 2 1PI damide FORMUL 1PI C9 H18 N4 O1 RESIDUE 1PJ 26 CONECT C6 3 C2 C10 H1 CONECT C5 3 O8 O9 C1 CONECT C4 4 C1 C3 H2 H3 CONECT C2 3 C6 C1 C7 CONECT O8 2 C5 H4 CONECT O9 1 C5 CONECT C1 4 C5 C4 C2 C3 CONECT C3 4 C4 C1 H5 H6 CONECT C10 3 C6 C12 H7 CONECT C12 3 C10 O13 C11 CONECT O13 2 C12 C14 CONECT C14 4 O13 H8 H9 H10 CONECT C11 3 C12 C7 H11 CONECT C7 3 C2 C11 H12 CONECT H1 1 C6 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 O8 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C11 CONECT H12 1 C7 END HET 1PJ 26 HETNAM 1PJ 1-(4-methoxyphenyl)cyclopropanecarboxylic acid FORMUL 1PJ C11 H12 O3 RESIDUE 1PK 23 CONECT N14 3 C11 H1 H2 CONECT C11 3 N14 N5 N7 CONECT N5 3 C11 C2 H3 CONECT N7 2 C11 C3 CONECT C3 3 N7 C8 C1 CONECT C8 3 C3 C13 H4 CONECT C13 3 C8 C10 H5 CONECT C10 3 C13 C4 H6 CONECT C4 3 C10 C1 C9 CONECT C1 3 C3 C4 C2 CONECT C9 3 C4 C12 H7 CONECT C12 3 C9 C6 H8 CONECT C6 3 C12 C2 H9 CONECT C2 3 N5 C1 C6 CONECT H1 1 N14 CONECT H2 1 N14 CONECT H3 1 N5 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C6 END HET 1PK 23 HETNAM 1PK 1H-perimidin-2-amine FORMUL 1PK C11 H9 N3 RESIDUE 1PL 39 CONECT C10 4 C9 H101 H102 H103 CONECT C9 4 C10 C11 C4 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C5 H121 H122 CONECT C5 4 C12 C4 C6 H5 CONECT C4 4 C9 C5 C3 C8 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C14 C15 C1 CONECT C14 4 C2 H141 H142 H143 CONECT C15 4 C2 H151 H152 H153 CONECT C1 4 C2 C8 H11 H12 CONECT C8 4 C4 C1 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 C13 CONECT C13 3 C6 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H5 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO1 1 O1 END HET 1PL 39 HETNAM 1PL (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octa HETNAM 2 1PL hydrocyclopenta[c]pentalene-4-carboxylic acid FORMUL 1PL C15 H22 O2 RESIDUE 1PM 60 CONECT N3 3 C4 C2 C11 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 NFE H5 CONECT NFE 2 C5 C2 CONECT C2 3 N3 NFE H2 CONECT C11 3 N3 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 N21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 2 C11 C15 CONECT N21 3 C13 C22 C26 CONECT C22 4 N21 C23 H22 H221 CONECT C23 4 C22 N24 H23 H231 CONECT N24 3 C23 C25 C27 CONECT C25 4 N24 C26 H25 H24 CONECT C26 4 N21 C25 C31 H251 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 H301 H302 H303 CONECT C31 4 C26 C32 H311 H312 CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C36 H35 CONECT C36 4 N34 C41 H361 H362 CONECT C41 3 C36 C42 C46 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 H43 CONECT C44 3 C43 C45 O47 CONECT C45 3 C44 C46 O49 CONECT C46 3 C41 C45 H46 CONECT O47 2 C44 C48 CONECT C48 4 O47 O49 H481 H482 CONECT O49 2 C45 C48 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H35 1 N34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H24 1 C25 CONECT H251 1 C26 END HET 1PM 60 HETNAM 1PM methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2- HETNAM 2 1PM oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperaz HETNAM 3 1PM ine-1-carboxylate FORMUL 1PM C23 H25 N7 O5 RESIDUE 1PN 37 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT N4 3 C3 C5 HN4 CONECT C5 4 S1 N4 C6 H5 CONECT C6 4 C5 C7 C15 H6 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 H12 H12A CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 H14 H14A CONECT C15 4 C6 C16 O17 H15 CONECT C16 4 C15 H16 H16A H16B CONECT O17 2 C15 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 H20 H20A H20B CONECT H2 1 C2 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 END HET 1PN 37 HETSYN 1PN "(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROP HETSYN 2 1PN ANE, Bound form" HETNAM 1PN prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan HETNAM 2 1PN -2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate FORMUL 1PN C13 H17 N O5 S RESIDUE 1PO 83 CONECT O01 1 C02 CONECT C02 3 O01 N03 H1 CONECT N03 3 C02 C04 C05 CONECT C04 4 N03 H2 H3 H4 CONECT C05 3 N03 C06 H5 CONECT C06 3 C05 C07 H6 CONECT C07 4 C06 C08 H7 H8 CONECT C08 4 C07 O09 C11 H9 CONECT O09 2 C08 C10 CONECT C10 4 O09 H10 H11 H12 CONECT C11 4 C08 C12 C13 H13 CONECT C12 4 C11 H14 H15 H16 CONECT C13 3 C11 O14 C15 CONECT O14 1 C13 CONECT C15 3 C13 C16 H17 CONECT C16 3 C15 C17 H18 CONECT C17 4 C16 C18 C19 H19 CONECT C18 4 C17 H20 H21 H22 CONECT C19 4 C17 O20 C22 H23 CONECT O20 2 C19 C21 CONECT C21 4 O20 H24 H25 H26 CONECT C22 4 C19 C23 C24 H27 CONECT C23 4 C22 H28 H29 H30 CONECT C24 4 C22 C25 O30 H31 CONECT C25 4 C24 C26 C27 H32 CONECT C26 4 C25 H33 H34 H35 CONECT C27 4 C25 O28 H36 H37 CONECT O28 2 C27 C29 CONECT C29 4 O28 O30 C31 H38 CONECT O30 2 C24 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H39 CONECT C33 3 C32 C34 H40 CONECT C34 3 C33 C35 O37 CONECT C35 3 C34 C36 H41 CONECT C36 3 C31 C35 H42 CONECT O37 2 C34 C38 CONECT C38 4 O37 H43 H44 H45 CONECT H1 1 C02 CONECT H2 1 C04 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 C08 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C21 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C24 CONECT H32 1 C25 CONECT H33 1 C26 CONECT H34 1 C26 CONECT H35 1 C26 CONECT H36 1 C27 CONECT H37 1 C27 CONECT H38 1 C29 CONECT H39 1 C32 CONECT H40 1 C33 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C38 CONECT H44 1 C38 CONECT H45 1 C38 END HET 1PO 83 HETNAM 1PO N-{(1E,4R,5R,7E,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5 HETNAM 2 1PO S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-di HETNAM 3 1PO methyl-6-oxododeca-1,7-dien-1-yl}-N-methylformamide FORMUL 1PO C30 H45 N1 O7 RESIDUE 1PP 47 CONECT O27 1 C17 CONECT C17 3 O27 N18 N16 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 CL1 C21 CONECT CL1 1 C20 CONECT C21 3 C20 CL2 C22 CONECT CL2 1 C21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C19 C23 H24 CONECT N16 3 C17 C11 H16 CONECT C11 3 N16 C10 N7 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 H151 H152 H153 CONECT C14 4 C12 H141 H142 H143 CONECT C13 4 C12 H131 H132 H133 CONECT N8 2 C9 N7 CONECT N7 3 C11 N8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C6 C2 H1 CONECT H18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H16 1 N16 CONECT H10 1 C10 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 END HET 1PP 47 HETNAM 1PP 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlo HETNAM 2 1PP rophenyl)urea FORMUL 1PP C20 H20 Cl2 N4 O1 RESIDUE 1PQ 40 CONECT C1 4 O1 H1 H2 H3 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C15 CONECT C3 3 C2 C4 H4 CONECT C4 3 C3 N1 C10 CONECT N1 3 C4 C5 H5 CONECT C5 4 N1 C6 C7 H6 CONECT C6 4 C5 H7 H8 H9 CONECT C7 4 C5 C8 H10 H11 CONECT C8 4 C7 C9 H12 H13 CONECT C9 4 C8 N2 H14 H15 CONECT N2 3 C9 H16 H17 CONECT C10 3 C4 N3 C14 CONECT N3 2 C10 C11 CONECT C11 3 N3 C12 H19 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C14 3 C10 C13 C15 CONECT C15 3 C2 C14 H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 N1 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 N2 CONECT H17 1 N2 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C15 END HET 1PQ 40 HETSYN 1PQ primaquine HETNAM 1PQ (4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine FORMUL 1PQ C15 H21 N3 O1 RESIDUE 1PR 66 CONECT O9' 2 P7' H9' CONECT O8' 2 P7' H8' CONECT O'1 1 P7' CONECT O6' 2 C5' P7' CONECT C5' 4 O6' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C5 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C9 C5 CONECT C9 3 C4 O9 N9 CONECT O9 1 C9 CONECT N9 3 C9 HN91 HN92 CONECT N6 3 C5 C7 HN6 CONECT C5 3 N1 C4 N6 CONECT C7 4 N6 N8 H71 H72 CONECT C1B 4 C2B N8 H'1 H'2 CONECT C2B 4 C1B C3B O2B H2B CONECT C3B 4 C2B C4B O3B H3B CONECT C4B 4 C3B C5B O4B H4B CONECT C5B 4 C4B O6B H5A1 H5A2 CONECT N8 3 C7 C1B HN8 CONECT O2B 2 C2B HO2 CONECT O3B 2 C3B HO3 CONECT O4B 2 C4B HO4 CONECT O6B 2 C5B P7B CONECT P7B 4 O6B O'L O8B O9B CONECT O'L 1 P7B CONECT O8B 2 P7B H8B CONECT O9B 2 P7B H9B CONECT P7' 4 O9' O8' O'1 O6' CONECT H9' 1 O9' CONECT H8' 1 O8' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT HN6 1 N6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H'1 1 C1B CONECT H'2 1 C1B CONECT H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5A1 1 C5B CONECT H5A2 1 C5B CONECT HN8 1 N8 CONECT HO2 1 O2B CONECT HO3 1 O3B CONECT HO4 1 O4B CONECT H8B 1 O8B CONECT H9B 1 O9B END HET 1PR 66 HETNAM 1PR PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOX HETNAM 2 1PR Y-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL HETNAM 3 1PR }-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER FORMUL 1PR C15 H29 N5 O15 P2 RESIDUE 1PS 24 CONECT N1 3 C1 C3 C6 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 N1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C2 C4 H5 CONECT C6 4 N1 C7 H61 H62 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 S1 H81 H82 CONECT S1 4 C8 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 END HET 1PS 24 HETSYN 1PS 1-(3-SULFOPROPYL) PYRIDINIUM; PPS HETNAM 1PS 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE FORMUL 1PS C8 H11 N O3 S RESIDUE 1PT 23 CONECT PT 2 N1 N2 CONECT N1 4 PT C1 H11 H12 CONECT N2 4 PT C2 H21 H22 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 N2 C1 C3 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT H11 1 N1 CONECT H12 1 N1 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 1PT 23 HETSYN 1PT OXALIPLATIN HETNAM 1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) FORMUL 1PT C6 H14 N2 Pt RESIDUE 1PU 39 CONECT C1 3 C2 C3 C4 CONECT C2 4 C1 C6 N5 H2 CONECT C3 3 C1 C7 C8 CONECT C7 3 C3 N5 O13 CONECT C6 4 C2 C12 H61 H62 CONECT C4 3 C1 C9 N10 CONECT N5 3 C2 C7 C11 CONECT C8 3 C3 C14 H8 CONECT C9 3 C4 C14 H9 CONECT N10 3 C4 C15 H10 CONECT C11 4 N5 C12 H111 H112 CONECT C12 4 C6 C11 H121 H122 CONECT O13 1 C7 CONECT C14 3 C8 C9 H14 CONECT C15 3 N10 N16 O17 CONECT N16 3 C15 C18 H16 CONECT O17 1 C15 CONECT C18 3 N16 C19 N20 CONECT C19 3 C18 C21 H19 CONECT N20 2 C18 C22 CONECT C21 3 C19 C23 H21 CONECT C22 3 N20 C23 H22 CONECT C23 3 C21 C22 H23 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 END HET 1PU 39 HETSYN 1PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN- HETSYN 2 1PU 2-YL)UREA HETNAM 1PU 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL- HETNAM 2 1PU 9-YL)-3-PYRIDIN-2-YL-UREA FORMUL 1PU C17 H16 N4 O2 RESIDUE 1PV 64 CONECT C1 4 N2 H1 H2 H3 CONECT C3 3 C5 O4 N2 CONECT C5 3 C3 C6 C29 CONECT C6 3 C5 C33 O7 CONECT C8 3 C9 C29 O7 CONECT C9 3 C8 C10 H4 CONECT C13 3 C22 C12 C14 CONECT C15 3 C16 C14 H5 CONECT C16 3 C15 C20 B17 CONECT O19 2 B17 H6 CONECT C20 3 C16 C22 F21 CONECT C22 3 C13 C20 H7 CONECT C24 4 S23 H8 H9 H10 CONECT C27 3 C28 C30 C10 CONECT C28 3 C27 C29 H11 CONECT C29 3 C5 C8 C28 CONECT C30 4 C27 C31 C32 H12 CONECT C31 4 C30 C32 H13 H14 CONECT C32 4 C30 C31 H15 H16 CONECT C33 3 C6 C34 C39 CONECT C34 3 C33 C35 H17 CONECT C35 3 C34 C36 H18 CONECT C36 3 C35 F37 C38 CONECT F37 1 C36 CONECT C38 3 C36 C39 H19 CONECT C39 3 C33 C38 H20 CONECT O7 2 C6 C8 CONECT O4 1 C3 CONECT N2 3 C1 C3 H21 CONECT C10 3 C9 C27 N11 CONECT N11 3 C10 S23 C12 CONECT S23 4 C24 N11 O25 O26 CONECT O25 1 S23 CONECT O26 1 S23 CONECT C12 4 C13 N11 H22 H23 CONECT F21 1 C20 CONECT B17 3 C16 O19 O18 CONECT O18 2 B17 H24 CONECT C14 3 C13 C15 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 O19 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C28 CONECT H12 1 C30 CONECT H13 1 C31 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C34 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C39 CONECT H21 1 N2 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 O18 CONECT H25 1 C14 END HET 1PV 64 HETSYN 1PV GSK5852 HETNAM 1PV [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamo HETNAM 2 1PV yl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-f HETNAM 3 1PV luorophenyl]boronic acid FORMUL 1PV C27 H25 B1 F2 N2 O6 S1 RESIDUE 1PW 68 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CAL H4 H5 CONECT CAL 4 CAJ CAN H6 H7 CONECT CAN 4 CAL CAP H8 H9 CONECT CAP 4 CAN CAR H10 H11 CONECT CAR 4 CAP CAT H12 H13 CONECT CAT 4 CAR CAU H14 H15 CONECT CAU 4 CAT CAS H16 H17 CONECT CAS 4 CAU CAQ H18 H19 CONECT CAQ 4 CAS CAO H20 H21 CONECT CAO 4 CAQ CAM H22 H23 CONECT CAM 4 CAO CAK H24 H25 CONECT CAK 4 CAM CAH H26 H27 CONECT CAH 3 CAK CAI H28 CONECT CAI 3 CAH CAZ H29 CONECT CAZ 4 CAI OAE CBA H30 CONECT OAE 2 CAZ H31 CONECT CBA 4 CAZ NAW CAV H32 CONECT NAW 3 CBA CAY H33 CONECT CAY 3 NAW CAB OAC CONECT CAB 4 CAY H34 H35 H36 CONECT OAC 1 CAY CONECT CAV 4 CBA OAX H37 H38 CONECT OAX 2 CAV PBB CONECT PBB 4 OAX OAF OAG OAD CONECT OAF 2 PBB H39 CONECT OAG 1 PBB CONECT OAD 2 PBB H40 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAP CONECT H11 1 CAP CONECT H12 1 CAR CONECT H13 1 CAR CONECT H14 1 CAT CONECT H15 1 CAT CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 CAS CONECT H19 1 CAS CONECT H20 1 CAQ CONECT H21 1 CAQ CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAM CONECT H25 1 CAM CONECT H26 1 CAK CONECT H27 1 CAK CONECT H28 1 CAH CONECT H29 1 CAI CONECT H30 1 CAZ CONECT H31 1 OAE CONECT H32 1 CBA CONECT H33 1 NAW CONECT H34 1 CAB CONECT H35 1 CAB CONECT H36 1 CAB CONECT H37 1 CAV CONECT H38 1 CAV CONECT H39 1 OAF CONECT H40 1 OAD END HET 1PW 68 HETNAM 1PW (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl d HETNAM 2 1PW ihydrogen phosphate FORMUL 1PW C20 H40 N1 O6 P1 RESIDUE 1PX 110 CONECT CAB 4 CAK H1 H2 H3 CONECT CAK 4 CAB CAN H4 H5 CONECT CAN 4 CAK CAQ H6 H7 CONECT CAQ 4 CAN CAT H8 H9 CONECT CAT 4 CAQ CAW H10 H11 CONECT CAW 4 CAT CAZ H12 H13 CONECT CAZ 4 CAW CBB H14 H15 CONECT CBB 4 CAZ CBC H16 H17 CONECT CBC 4 CBB CBD H18 H19 CONECT CBD 4 CBC CBE H20 H21 CONECT CBE 4 CBD CBF H22 H23 CONECT CBF 4 CBE CBG H24 H25 CONECT CBG 4 CBF CBH H26 H27 CONECT CBH 4 CBG CBI H28 H29 CONECT CBI 4 CBH CBM H30 H31 CONECT CBM 3 CBI OAC NBK CONECT OAC 1 CBM CONECT NBK 3 CBM CBO H32 CONECT CBO 4 NBK CBJ CBN H33 CONECT CBJ 4 CBO OBL H34 H35 CONECT OBL 2 CBJ PBP CONECT PBP 4 OBL OAF OAG OAD CONECT OAF 2 PBP H36 CONECT OAG 2 PBP H37 CONECT OAD 1 PBP CONECT CBN 4 CBO OAE CAI H38 CONECT OAE 2 CBN H39 CONECT CAI 3 CBN CAH H40 CONECT CAH 3 CAI CAL H41 CONECT CAL 4 CAH CAO H42 H43 CONECT CAO 4 CAL CAR H44 H45 CONECT CAR 4 CAO CAU H46 H47 CONECT CAU 4 CAR CAX H48 H49 CONECT CAX 4 CAU CBA H50 H51 CONECT CBA 4 CAX CAY H52 H53 CONECT CAY 4 CBA CAV H54 H55 CONECT CAV 4 CAY CAS H56 H57 CONECT CAS 4 CAV CAP H58 H59 CONECT CAP 4 CAS CAM H60 H61 CONECT CAM 4 CAP CAJ H62 H63 CONECT CAJ 4 CAM CAA H64 H65 CONECT CAA 4 CAJ H66 H67 H68 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAQ CONECT H9 1 CAQ CONECT H10 1 CAT CONECT H11 1 CAT CONECT H12 1 CAW CONECT H13 1 CAW CONECT H14 1 CAZ CONECT H15 1 CAZ CONECT H16 1 CBB CONECT H17 1 CBB CONECT H18 1 CBC CONECT H19 1 CBC CONECT H20 1 CBD CONECT H21 1 CBD CONECT H22 1 CBE CONECT H23 1 CBE CONECT H24 1 CBF CONECT H25 1 CBF CONECT H26 1 CBG CONECT H27 1 CBG CONECT H28 1 CBH CONECT H29 1 CBH CONECT H30 1 CBI CONECT H31 1 CBI CONECT H32 1 NBK CONECT H33 1 CBO CONECT H34 1 CBJ CONECT H35 1 CBJ CONECT H36 1 OAF CONECT H37 1 OAG CONECT H38 1 CBN CONECT H39 1 OAE CONECT H40 1 CAI CONECT H41 1 CAH CONECT H42 1 CAL CONECT H43 1 CAL CONECT H44 1 CAO CONECT H45 1 CAO CONECT H46 1 CAR CONECT H47 1 CAR CONECT H48 1 CAU CONECT H49 1 CAU CONECT H50 1 CAX CONECT H51 1 CAX CONECT H52 1 CBA CONECT H53 1 CBA CONECT H54 1 CAY CONECT H55 1 CAY CONECT H56 1 CAV CONECT H57 1 CAV CONECT H58 1 CAS CONECT H59 1 CAS CONECT H60 1 CAP CONECT H61 1 CAP CONECT H62 1 CAM CONECT H63 1 CAM CONECT H64 1 CAJ CONECT H65 1 CAJ CONECT H66 1 CAA CONECT H67 1 CAA CONECT H68 1 CAA END HET 1PX 110 HETNAM 1PX (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en- HETNAM 2 1PX 1-yl dihydrogen phosphate FORMUL 1PX C34 H68 N1 O6 P1 RESIDUE 1PY 20 CONECT O1 1 C CONECT O2 2 C HO2 CONECT O 1 CA CONECT CA 3 O CB C CONECT CB 4 CA CG HB1 HB2 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 HD2 CONECT C 3 O1 O2 CA CONECT HO2 1 O2 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 END HET 1PY 20 HETNAM 1PY 2-OXO-3-PHENYLPROPIONIC ACID FORMUL 1PY C9 H8 O3 RESIDUE 1PZ 98 CONECT CAS 4 CAF H1 H2 H3 CONECT CAF 4 CAS CAG H4 H5 CONECT CAG 4 CAF CAH H6 H7 CONECT CAH 4 CAG CAI H8 H9 CONECT CAI 4 CAH CAJ H10 H11 CONECT CAJ 4 CAI CAK H12 H13 CONECT CAK 4 CAJ CAL H14 H15 CONECT CAL 4 CAK CAM H16 H17 CONECT CAM 4 CAL CAN H18 H19 CONECT CAN 4 CAM CAO H20 H21 CONECT CAO 4 CAN CAP H22 H23 CONECT CAP 4 CAO CAQ H24 H25 CONECT CAQ 4 CAP CAE H26 H27 CONECT CAE 3 CAQ CAD H28 CONECT CAD 3 CAE CAC H30 CONECT CAC 4 CAD OAR CAB H32 CONECT OAR 2 CAC H33 CONECT CAB 4 CAC CAA NAW H34 CONECT CAA 4 CAB OBB H35 H36 CONECT OBB 2 CAA PAX CONECT PAX 4 OBB OAZ OBA OAY CONECT OAZ 1 PAX CONECT OBA 2 PAX H37 CONECT OAY 2 PAX H38 CONECT NAW 3 CAB CAU H39 CONECT CAU 3 NAW OAV CAT CONECT OAV 1 CAU CONECT CAT 4 CAU CBC H40 H41 CONECT CBC 4 CAT CBD H42 H43 CONECT CBD 4 CBC CBE H44 H45 CONECT CBE 4 CBD CBF H46 H47 CONECT CBF 4 CBE CBG H48 H49 CONECT CBG 4 CBF CBH H50 H51 CONECT CBH 4 CBG CBI H52 H53 CONECT CBI 4 CBH CBJ H54 H55 CONECT CBJ 4 CBI CBK H56 H57 CONECT CBK 4 CBJ CBL H58 H59 CONECT CBL 4 CBK H60 H61 H62 CONECT H1 1 CAS CONECT H2 1 CAS CONECT H3 1 CAS CONECT H4 1 CAF CONECT H5 1 CAF CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAH CONECT H9 1 CAH CONECT H10 1 CAI CONECT H11 1 CAI CONECT H12 1 CAJ CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAM CONECT H19 1 CAM CONECT H20 1 CAN CONECT H21 1 CAN CONECT H22 1 CAO CONECT H23 1 CAO CONECT H24 1 CAP CONECT H25 1 CAP CONECT H26 1 CAQ CONECT H27 1 CAQ CONECT H28 1 CAE CONECT H30 1 CAD CONECT H32 1 CAC CONECT H33 1 OAR CONECT H34 1 CAB CONECT H35 1 CAA CONECT H36 1 CAA CONECT H37 1 OBA CONECT H38 1 OAY CONECT H39 1 NAW CONECT H40 1 CAT CONECT H41 1 CAT CONECT H42 1 CBC CONECT H43 1 CBC CONECT H44 1 CBD CONECT H45 1 CBD CONECT H46 1 CBE CONECT H47 1 CBE CONECT H48 1 CBF CONECT H49 1 CBF CONECT H50 1 CBG CONECT H51 1 CBG CONECT H52 1 CBH CONECT H53 1 CBH CONECT H54 1 CBI CONECT H55 1 CBI CONECT H56 1 CBJ CONECT H57 1 CBJ CONECT H58 1 CBK CONECT H59 1 CBK CONECT H60 1 CBL CONECT H61 1 CBL CONECT H62 1 CBL END HET 1PZ 98 HETNAM 1PZ (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1- HETNAM 2 1PZ yl dihydrogen phosphate FORMUL 1PZ C30 H60 N1 O6 P1 RESIDUE 1Q0 114 CONECT CAB 4 CAM H1 H2 H3 CONECT CAM 4 CAB CAR H4 H5 CONECT CAR 4 CAM CAW H6 H65 CONECT CAW 4 CAR CBB H7 H66 CONECT CBB 4 CAW CBE H8 H67 CONECT CBE 4 CBB CBG H9 H68 CONECT CBG 4 CBE CBH H10 H11 CONECT CBH 4 CBG CBF H12 H13 CONECT CBF 4 CBH CBC H14 H15 CONECT CBC 4 CBF CAZ H16 H17 CONECT CAZ 4 CBC CAU H18 H19 CONECT CAU 4 CAZ CAP H20 H21 CONECT CAP 4 CAU CAJ H22 H23 CONECT CAJ 3 CAP CAK H24 CONECT CAK 3 CAJ CBP H26 CONECT CBP 4 CAK OAE CBQ H25 CONECT OAE 2 CBP H27 CONECT CBQ 4 CBP CBL NBM H28 CONECT CBL 4 CBQ OBN H29 H30 CONECT OBN 2 CBL PBR CONECT PBR 4 OBN OAF OAG OAD CONECT OAF 2 PBR H31 CONECT OAG 1 PBR CONECT OAD 2 PBR H32 CONECT NBM 3 CBQ CBO H33 CONECT CBO 3 NBM OAC CBK CONECT OAC 1 CBO CONECT CBK 4 CBO CBJ H34 H35 CONECT CBJ 4 CBK CBI H36 H69 CONECT CBI 4 CBJ CBD H37 H70 CONECT CBD 4 CBI CAY H38 H39 CONECT CAY 4 CBD CAT H40 H41 CONECT CAT 4 CAY CAO H42 H43 CONECT CAO 4 CAT CAI H44 H45 CONECT CAI 3 CAO CAH H46 CONECT CAH 3 CAI CAN H48 CONECT CAN 4 CAH CAS H50 H51 CONECT CAS 4 CAN CAX H52 H53 CONECT CAX 4 CAS CBA H54 H55 CONECT CBA 4 CAX CAV H56 H47 CONECT CAV 4 CBA CAQ H57 H49 CONECT CAQ 4 CAV CAL H58 H59 CONECT CAL 4 CAQ CAA H60 H61 CONECT CAA 4 CAL H62 H63 H64 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAR CONECT H7 1 CAW CONECT H8 1 CBB CONECT H9 1 CBE CONECT H10 1 CBG CONECT H11 1 CBG CONECT H12 1 CBH CONECT H13 1 CBH CONECT H14 1 CBF CONECT H15 1 CBF CONECT H16 1 CBC CONECT H17 1 CBC CONECT H18 1 CAZ CONECT H19 1 CAZ CONECT H20 1 CAU CONECT H21 1 CAU CONECT H22 1 CAP CONECT H23 1 CAP CONECT H24 1 CAJ CONECT H26 1 CAK CONECT H28 1 CBQ CONECT H29 1 CBL CONECT H30 1 CBL CONECT H31 1 OAF CONECT H32 1 OAD CONECT H33 1 NBM CONECT H34 1 CBK CONECT H35 1 CBK CONECT H36 1 CBJ CONECT H37 1 CBI CONECT H38 1 CBD CONECT H39 1 CBD CONECT H40 1 CAY CONECT H41 1 CAY CONECT H42 1 CAT CONECT H43 1 CAT CONECT H44 1 CAO CONECT H45 1 CAO CONECT H46 1 CAI CONECT H48 1 CAH CONECT H50 1 CAN CONECT H51 1 CAN CONECT H52 1 CAS CONECT H53 1 CAS CONECT H54 1 CAX CONECT H55 1 CAX CONECT H56 1 CBA CONECT H57 1 CAV CONECT H58 1 CAQ CONECT H59 1 CAQ CONECT H60 1 CAL CONECT H61 1 CAL CONECT H62 1 CAA CONECT H63 1 CAA CONECT H64 1 CAA CONECT H65 1 CAR CONECT H66 1 CAW CONECT H67 1 CBB CONECT H68 1 CBE CONECT H25 1 CBP CONECT H27 1 OAE CONECT H69 1 CBJ CONECT H70 1 CBI CONECT H47 1 CBA CONECT H49 1 CAV END HET 1Q0 114 HETNAM 1Q0 (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octad HETNAM 2 1Q0 ec-4-en-1-yl dihydrogen phosphate FORMUL 1Q0 C36 H70 N1 O6 P1 RESIDUE 1Q1 29 CONECT O1 2 C1 H1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 H4 CONECT C7 3 C4 N8 C11 CONECT N8 2 C7 O9 CONECT O9 2 N8 C10 CONECT C10 4 O9 C11 C12 H5 CONECT C11 4 C7 C10 H6 H7 CONECT C12 4 C10 C13 H8 H9 CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H10 H11 H12 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C14 END HET 1Q1 29 HETNAM 1Q1 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-ox HETNAM 2 1Q1 azol-5-yl]propan-2-one FORMUL 1Q1 C12 H12 F1 N1 O3 RESIDUE 1Q2 31 CONECT C1 3 O1 C2 C6 CONECT O1 2 C1 HO1 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 N8 C11 CONECT N8 2 C7 HN8 CONECT O9 2 C10 HO9 CONECT C10 4 O9 C11 C12 H10 CONECT C11 4 C7 C10 H11 H11A CONECT C12 4 C10 C13 H12 H12A CONECT C13 3 C12 O13 C14 CONECT O13 1 C13 CONECT C14 4 C13 H14 H14A H14B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 1Q2 31 HETNAM 1Q2 (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminoh HETNAM 2 1Q2 exan-2-one FORMUL 1Q2 C12 H14 F1 N1 O3 RESIDUE 1Q3 39 CONECT C1 4 C2 C8 H1 H2 CONECT C2 3 C1 N3 H3 CONECT N3 2 C2 C5 CONECT C5 3 N3 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 N12 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 N10 N19 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 C13 CONECT N12 2 C7 C11 CONECT C13 3 C11 C14 C18 CONECT C14 3 C13 N15 H4 CONECT N15 3 C14 N17 H5 CONECT N17 2 N15 C18 CONECT C18 3 C13 N17 H6 CONECT N19 3 C9 C20 H7 CONECT C20 4 N19 C21 C24 H8 CONECT C21 4 C20 C22 H9 H10 CONECT C22 4 C21 C23 H11 H12 CONECT C23 4 C22 C24 H13 H14 CONECT C24 4 C20 C23 C25 H15 CONECT C25 2 C24 N26 CONECT N26 1 C25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C14 CONECT H5 1 N15 CONECT H6 1 C18 CONECT H7 1 N19 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 END HET 1Q3 39 HETNAM 1Q3 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido HETNAM 2 1Q3 [3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile FORMUL 1Q3 C16 H15 N7 O1 RESIDUE 1Q4 34 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 N3 H3 CONECT N3 3 C2 C5 H2 CONECT C5 3 N3 O6 C7 CONECT O6 1 C5 CONECT C7 3 C5 C8 N12 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 N10 N13 CONECT N10 2 C9 C11 CONECT C11 3 N10 N12 H4 CONECT N12 2 C7 C11 CONECT N13 3 C9 C14 H5 CONECT C14 4 N13 C15 C19 H6 CONECT C15 4 C14 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 4 C16 C18 H11 H12 CONECT C18 4 C17 C19 H13 H14 CONECT C19 4 C14 C18 H15 H16 CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C11 CONECT H5 1 N13 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H2 1 N3 END HET 1Q4 34 HETNAM 1Q4 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one FORMUL 1Q4 C13 H16 N4 O1 RESIDUE 1Q5 54 CONECT C18 4 C13 H1 H2 H3 CONECT C20 4 C23 C21 N19 H4 CONECT C1 3 C6 C2 O10 CONECT C17 4 C16 H5 H6 H7 CONECT C16 3 C17 C15 C11 CONECT C15 3 C16 C14 N19 CONECT C14 3 C15 C13 H8 CONECT C13 3 C18 C14 N12 CONECT C11 3 C16 N12 O10 CONECT C6 3 C1 C8 C5 CONECT C7 4 C4 H9 H10 H11 CONECT C8 4 C6 H12 H13 H14 CONECT C9 4 C2 H15 H16 H17 CONECT C5 3 C6 C4 H18 CONECT C4 3 C7 C5 C3 CONECT C3 3 C4 C2 H19 CONECT C2 3 C1 C9 C3 CONECT C24 4 C23 H20 H21 H22 CONECT C23 4 C20 C24 H23 H24 CONECT C21 4 C20 C22 H25 H26 CONECT C22 4 C21 H27 H28 H29 CONECT N19 3 C20 C15 H30 CONECT N12 2 C13 C11 CONECT O10 2 C1 C11 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C20 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C14 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C5 CONECT H19 1 C3 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C22 CONECT H29 1 C22 CONECT H30 1 N19 END HET 1Q5 54 HETNAM 1Q5 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy) HETNAM 2 1Q5 pyridin-4-amine FORMUL 1Q5 C21 H30 N2 O1 RESIDUE 1Q6 49 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C28 CONECT C28 4 C26 O29 H8 H9 CONECT O29 2 C28 C11 CONECT C11 4 O29 C12 C10 H10 CONECT C12 4 C11 N13 H11 H12 CONECT N13 3 C12 H13 H14 CONECT C10 4 C11 O09 H16 H17 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H18 H19 CONECT C06 3 C08 C05 N01 CONECT C05 3 C06 C04 H20 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H21 H22 CONECT C03 3 C02 C04 H23 CONECT C04 3 C05 C03 C07 CONECT C07 4 C04 H24 H25 H26 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H14 1 N13 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 C05 CONECT H21 1 N02 CONECT H22 1 N02 CONECT H23 1 C03 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C07 END HET 1Q6 49 HETNAM 1Q6 6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl) HETNAM 2 1Q6 }bis(4-methylpyridin-2-amine) FORMUL 1Q6 C17 H25 N5 O2 RESIDUE 1Q7 49 CONECT N22 3 C22 H1 H2 CONECT C22 3 N22 C23 N21 CONECT C23 3 C22 C24 H3 CONECT C24 3 C23 C27 C25 CONECT C27 4 C24 H4 H5 H6 CONECT C25 3 C24 C26 H7 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 C15 CONECT C15 4 C26 O14 H8 H9 CONECT O14 2 C15 C11 CONECT C11 4 O14 C12 C10 H10 CONECT C12 4 C11 N13 H11 H12 CONECT N13 3 C12 H13 H14 CONECT C10 4 C11 O09 H16 H17 CONECT O09 2 C10 C08 CONECT C08 4 O09 C06 H18 H19 CONECT C06 3 C08 N01 C05 CONECT N01 2 C06 C02 CONECT C02 3 N01 N02 C03 CONECT N02 3 C02 H20 H21 CONECT C03 3 C02 C04 H22 CONECT C05 3 C06 C04 H23 CONECT C04 3 C03 C05 C07 CONECT C07 4 C04 H24 H25 H26 CONECT H1 1 N22 CONECT H2 1 N22 CONECT H3 1 C23 CONECT H4 1 C27 CONECT H5 1 C27 CONECT H6 1 C27 CONECT H7 1 C25 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 N13 CONECT H14 1 N13 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C08 CONECT H19 1 C08 CONECT H20 1 N02 CONECT H21 1 N02 CONECT H22 1 C03 CONECT H23 1 C05 CONECT H24 1 C07 CONECT H25 1 C07 CONECT H26 1 C07 END HET 1Q7 49 HETNAM 1Q7 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl) HETNAM 2 1Q7 }bis(4-methylpyridin-2-amine) FORMUL 1Q7 C17 H25 N5 O2 RESIDUE 1Q8 20 CONECT O6 1 C2 CONECT C2 3 O6 N5 C1 CONECT N5 3 C2 C9 H1 CONECT C9 4 N5 O11 H2 H3 CONECT O11 2 C9 H4 CONECT C1 3 C2 C4 C3 CONECT C4 3 C1 C8 H5 CONECT C8 3 C4 C10 H6 CONECT C10 3 C8 C7 H7 CONECT C7 3 C10 C3 H8 CONECT C3 3 C1 C7 H9 CONECT H1 1 N5 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 O11 CONECT H5 1 C4 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C7 CONECT H9 1 C3 END HET 1Q8 20 HETNAM 1Q8 N-(hydroxymethyl)benzamide FORMUL 1Q8 C8 H9 N1 O2 RESIDUE 1Q9 35 CONECT C1 3 N1 N3 N6 CONECT C2 4 N6 CG H1 H2 CONECT N1 3 C1 N5 H3 CONECT C3 4 O1 C4 H4 H5 CONECT O1 2 C3 CD2 CONECT C4 4 C3 H6 H7 H8 CONECT N3 2 C1 N4 CONECT N4 2 N3 N5 CONECT N5 2 N1 N4 CONECT N6 3 C1 C2 H9 CONECT CG 3 C2 CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CE1 3 CD1 CZ CL1 CONECT CZ 3 CE1 CE2 H11 CONECT CE2 3 CZ CD2 CL2 CONECT CD2 3 O1 CG CE2 CONECT CL1 4 CE1 H12 H13 H14 CONECT CL2 4 CE2 H15 H16 H17 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 N6 CONECT H10 1 CD1 CONECT H11 1 CZ CONECT H12 1 CL1 CONECT H13 1 CL1 CONECT H14 1 CL1 CONECT H15 1 CL2 CONECT H16 1 CL2 CONECT H17 1 CL2 END HET 1Q9 35 HETNAM 1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine FORMUL 1Q9 C12 H17 N5 O1 RESIDUE 1QA 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C27 CONECT C3 3 C2 N4 H2 CONECT C7 3 C5 N8 S11 CONECT C9 3 C10 C12 N8 CONECT C10 3 C9 S11 H3 CONECT C12 4 C9 C13 H4 H5 CONECT C13 3 C12 N14 O25 CONECT C15 4 C16 C19 N14 H6 CONECT C16 3 C15 O17 O18 CONECT O17 2 C16 H7 CONECT C19 3 C15 C20 C24 CONECT C20 3 C19 C21 H8 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C24 3 C19 C23 H11 CONECT C27 2 C2 N28 CONECT N4 2 C3 C5 CONECT C5 3 C7 N4 C6 CONECT C6 3 C1 C5 O26 CONECT N8 2 C7 C9 CONECT S11 2 C7 C10 CONECT N14 3 C13 C15 H12 CONECT O18 1 C16 CONECT C23 3 C22 C24 H13 CONECT O25 1 C13 CONECT O26 2 C6 H14 CONECT N28 1 C27 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 O17 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 N14 CONECT H13 1 C23 CONECT H14 1 O26 END HET 1QA 42 HETNAM 1QA (2S)-({[2-(5-cyano-3-hydroxypyridin-2-yl)-1,3-thiazol-4 HETNAM 2 1QA -yl]acetyl}amino)(phenyl)ethanoic acid FORMUL 1QA C19 H14 N4 O4 S1 RESIDUE 1QB 26 CONECT O13 1 C11 CONECT C11 3 O13 C12 N10 CONECT C12 4 C11 H1 H2 H3 CONECT N10 3 C11 C7 H4 CONECT C7 3 N10 C3 C9 CONECT C3 4 C7 C1 H5 H6 CONECT C9 3 C7 C5 H7 CONECT C5 4 C9 C2 H8 H9 CONECT C2 3 C5 C6 C1 CONECT C6 3 C2 C8 H10 CONECT C8 3 C6 C4 H11 CONECT C4 4 C8 C1 H12 H13 CONECT C1 3 C3 C2 C4 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 N10 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C9 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C6 CONECT H11 1 C8 CONECT H12 1 C4 CONECT H13 1 C4 END HET 1QB 26 HETNAM 1QB N-(4,7-dihydro-1H-inden-6-yl)acetamide FORMUL 1QB C11 H13 N1 O1 RESIDUE 1QC 62 CONECT CAC 4 SBH H1 H2 H3 CONECT SBH 4 CAC OAF OAG NAT CONECT OAF 1 SBH CONECT OAG 1 SBH CONECT NAT 3 SBH CAM H4 CONECT CAM 4 NAT CAN H5 H6 CONECT CAN 4 CAM OAV H7 H8 CONECT OAV 2 CAN CBD CONECT CBD 3 OAV CAK CBC CONECT CAK 3 CBD CBA H9 CONECT CBC 3 CBD OAU CAI CONECT OAU 2 CBC CAB CONECT CAB 4 OAU H10 H11 H12 CONECT CAI 3 CBC CAH H13 CONECT CAH 3 CAI CBA H14 CONECT CBA 3 CAK CAH CBG CONECT CBG 3 CBA NAS SAX CONECT NAS 2 CBG CBE CONECT SAX 2 CBG CBF CONECT CBF 3 SAX CAO CBE CONECT CAO 4 CBF CAL H19 H20 CONECT CAL 4 CAO CAA H21 H22 CONECT CAA 4 CAL H23 H24 H25 CONECT CBE 3 NAS CBF CAP CONECT CAP 4 CBE SAW H26 H27 CONECT SAW 2 CAP C2 CONECT C2 3 SAW N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H28 H29 CONECT C5 3 C6 C4 H30 CONECT C4 3 N3 C5 NAE CONECT NAE 3 C4 H31 H32 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 NAT CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAK CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAI CONECT H14 1 CAH CONECT H19 1 CAO CONECT H20 1 CAO CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAA CONECT H24 1 CAA CONECT H25 1 CAA CONECT H26 1 CAP CONECT H27 1 CAP CONECT H28 1 NAD CONECT H29 1 NAD CONECT H30 1 C5 CONECT H31 1 NAE CONECT H32 1 NAE END HET 1QC 62 HETNAM 1QC N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl HETNAM 2 1QC }-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}met HETNAM 3 1QC hanesulfonamide FORMUL 1QC C21 H28 N6 O4 S3 RESIDUE 1QD 74 CONECT O10 2 P09 H1 CONECT C13 4 C12 C14 O17 H131 CONECT C15 4 C16 C14 O28 H151 CONECT C16 4 C15 N18 O17 H161 CONECT C19 3 N18 N20 H2 CONECT C01 4 C02 N36 O33 H011 CONECT C02 4 C01 C03 O35 H021 CONECT C03 4 C02 C04 O34 H031 CONECT C04 4 C03 C05 O33 H041 CONECT C05 4 C04 O06 H3 H4 CONECT C12 4 C13 O11 H5 H6 CONECT C14 4 C13 C15 O29 H141 CONECT C21 3 C22 C26 N20 CONECT C22 3 C21 N18 N23 CONECT C24 3 N23 N25 H7 CONECT C26 3 C21 N25 N27 CONECT C37 3 C38 N36 H8 CONECT C38 3 C37 C39 C45 CONECT C39 3 C38 C40 C42 CONECT C40 3 C39 C41 H9 CONECT C41 3 C40 N36 H10 CONECT C42 3 C39 C43 I46 CONECT C43 3 C42 C44 H11 CONECT C44 3 C43 C45 H12 CONECT C45 3 C38 C44 H13 CONECT I46 1 C42 CONECT N18 3 C16 C19 C22 CONECT N20 2 C19 C21 CONECT N23 2 C22 C24 CONECT N25 2 C24 C26 CONECT N27 3 C26 H14 H15 CONECT N36 3 C01 C37 C41 CONECT O06 2 C05 P07 CONECT O08 2 P07 P09 CONECT O11 2 C12 P09 CONECT O17 2 C13 C16 CONECT O28 2 C15 H16 CONECT O29 2 C14 H17 CONECT O30 1 P09 CONECT O31 2 P07 H18 CONECT O32 1 P07 CONECT O33 2 C01 C04 CONECT O34 2 C03 H19 CONECT O35 2 C02 H20 CONECT P07 4 O06 O08 O31 O32 CONECT P09 4 O10 O08 O11 O30 CONECT H1 1 O10 CONECT H131 1 C13 CONECT H151 1 C15 CONECT H161 1 C16 CONECT H2 1 C19 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H3 1 C05 CONECT H4 1 C05 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H141 1 C14 CONECT H7 1 C24 CONECT H8 1 C37 CONECT H9 1 C40 CONECT H10 1 C41 CONECT H11 1 C43 CONECT H12 1 C44 CONECT H13 1 C45 CONECT H14 1 N27 CONECT H15 1 N27 CONECT H16 1 O28 CONECT H17 1 O29 CONECT H18 1 O31 CONECT H19 1 O34 CONECT H20 1 O35 END HET 1QD 74 HETNAM 1QD [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b HETNAM 2 1QD is(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [( HETNAM 3 1QD 2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)- HETNAM 4 1QD 3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate FORMUL 1QD C24 H28 I1 N6 O13 P2 1+ RESIDUE 1QE 52 CONECT N08 2 C06 H1 CONECT C06 3 N08 C05 N07 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C05 C03 H4 CONECT N07 3 C06 C11 H5 CONECT C11 3 N07 C16 C12 CONECT C16 3 C11 C15 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C16 C14 C17 CONECT C17 4 C15 C37 H10 H11 CONECT C37 4 C17 C35 H12 H13 CONECT C35 3 C37 C34 C36 CONECT C34 3 C35 C33 H14 CONECT C33 3 C34 C32 H15 CONECT C32 3 C33 C31 H16 CONECT C36 3 C35 C31 H17 CONECT C31 3 C32 C36 N27 CONECT N27 3 C31 C26 H18 CONECT C26 3 N27 N28 C25 CONECT N28 2 C26 H19 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H20 CONECT C23 3 C22 C24 H21 CONECT C24 3 C25 C23 H22 CONECT H1 1 N08 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 N07 CONECT H6 1 C16 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C37 CONECT H13 1 C37 CONECT H14 1 C34 CONECT H15 1 C33 CONECT H16 1 C32 CONECT H17 1 C36 CONECT H18 1 N27 CONECT H19 1 N28 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C24 END HET 1QE 52 HETNAM 1QE N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-c HETNAM 2 1QE arboximidamide FORMUL 1QE C24 H22 N4 S2 RESIDUE 1QF 63 CONECT N06 2 C06 H1 CONECT C06 3 N06 C05 N07 CONECT C05 3 C06 S01 C04 CONECT S01 2 C05 C02 CONECT C02 3 S01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C05 C03 H4 CONECT N07 3 C06 C11 H5 CONECT C11 3 N07 C16 C12 CONECT C16 3 C11 C15 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C16 C14 C17 CONECT C17 4 C15 N18 H10 H11 CONECT N18 3 C17 C19 C38 CONECT C19 4 N18 C20 H13 H14 CONECT C20 4 C19 H15 H16 H17 CONECT C38 4 N18 C37 H18 H19 CONECT C37 4 C38 C34 H20 H21 CONECT C34 3 C37 C35 C33 CONECT C35 3 C34 C36 H22 CONECT C33 3 C34 C32 H23 CONECT C32 3 C33 C31 H24 CONECT C31 3 C32 C36 N27 CONECT C36 3 C35 C31 H25 CONECT N27 3 C31 C26 H26 CONECT C26 3 N27 N26 C25 CONECT N26 2 C26 H27 CONECT C25 3 C26 S21 C24 CONECT S21 2 C25 C22 CONECT C22 3 S21 C23 H28 CONECT C23 3 C22 C24 H29 CONECT C24 3 C25 C23 H30 CONECT H1 1 N06 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C04 CONECT H5 1 N07 CONECT H6 1 C16 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C20 CONECT H17 1 C20 CONECT H18 1 C38 CONECT H19 1 C38 CONECT H20 1 C37 CONECT H21 1 C37 CONECT H22 1 C35 CONECT H23 1 C33 CONECT H24 1 C32 CONECT H25 1 C36 CONECT H26 1 N27 CONECT H27 1 N26 CONECT H28 1 C22 CONECT H29 1 C23 CONECT H30 1 C24 END HET 1QF 63 HETNAM 1QF N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino HETNAM 2 1QF }benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide FORMUL 1QF C27 H29 N5 S2 RESIDUE 1QG 44 CONECT N3 2 C13 C14 CONECT C4 3 N2 C3 C5 CONECT N2 2 C4 N1 CONECT C7 3 C6 C8 H7 CONECT C6 3 C7 C5 H6 CONECT C9 3 C8 C10 H8 CONECT C13 3 N3 C12 H11 CONECT C8 3 C7 C9 F1 CONECT C18 4 C19 O1 H15 H16 CONECT C16 4 C14 C17 N4 H1 CONECT C19 4 C18 N4 H17 H18 CONECT C1 4 N1 H3 H4 H2 CONECT N1 3 N2 C1 C2 CONECT C2 3 N1 C3 H5 CONECT C3 3 C4 C2 C11 CONECT C5 3 C4 C6 C10 CONECT C10 3 C9 C5 H9 CONECT F1 1 C8 CONECT C11 3 C3 C12 C15 CONECT C12 3 C13 C11 H10 CONECT C14 3 N3 C16 C15 CONECT C15 3 C11 C14 H12 CONECT C17 4 C16 O1 H14 H13 CONECT O1 2 C18 C17 CONECT N4 3 C16 C19 H19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C9 CONECT H11 1 C13 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H1 1 C16 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H2 1 C1 CONECT H5 1 C2 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H12 1 C15 CONECT H14 1 C17 CONECT H13 1 C17 CONECT H19 1 N4 END HET 1QG 44 HETNAM 1QG (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl] HETNAM 2 1QG pyridin-2-yl}morpholine FORMUL 1QG C19 H19 F1 N4 O1 RESIDUE 1QI 42 CONECT C1 4 C2 C8 H1 H14 CONECT C2 4 C1 C3 C H3 CONECT C3 4 C2 C4 H4 H5 CONECT C4 4 C3 CA O1 H6 CONECT CA 4 C4 C34 N HA CONECT O1 2 C4 H8 CONECT O 1 C CONECT C8 3 C1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT C 3 C2 O OXT CONECT C34 4 CA C35 C36 H15 CONECT C35 4 C34 H16 H17 H18 CONECT C36 4 C34 H19 H20 H21 CONECT N 3 CA H2 H CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C4 CONECT HA 1 CA CONECT H8 1 O1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C34 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C35 CONECT H19 1 C36 CONECT H20 1 C36 CONECT H21 1 C36 CONECT H2 1 N CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H14 1 C1 END HET 1QI 42 HETNAM 1QI (2R,4S,5S)-5-azanyl-6-methyl-4-oxidanyl-2-(phenylmethyl HETNAM 2 1QI )heptanoic acid FORMUL 1QI C15 H23 N O3 RESIDUE 1QJ 32 CONECT N3 2 C13 C12 CONECT C4 3 C3 C5 H4 CONECT N2 2 C7 N1 CONECT C7 3 N2 C6 C8 CONECT C6 3 C7 C1 C5 CONECT C9 3 C8 N1 H6 CONECT C13 3 N3 C14 C15 CONECT C8 3 C7 C9 C10 CONECT C1 3 C6 C2 H2 CONECT C2 3 C1 C3 H3 CONECT C3 3 C4 C2 F1 CONECT C5 3 C4 C6 H5 CONECT N1 3 N2 C9 H1 CONECT C10 3 C8 C11 C14 CONECT C11 3 C10 C12 H7 CONECT C12 3 N3 C11 H8 CONECT C14 3 C13 C10 H9 CONECT C15 4 C13 O1 H10 H11 CONECT O1 2 C15 H12 CONECT F1 1 C3 CONECT H4 1 C4 CONECT H6 1 C9 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H5 1 C5 CONECT H1 1 N1 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 O1 END HET 1QJ 32 HETNAM 1QJ {4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}met HETNAM 2 1QJ hanol FORMUL 1QJ C15 H12 F1 N3 O1 RESIDUE 1QK 58 CONECT C10 3 C09 C11 H1 CONECT N12 3 C13 C11 H2 CONECT C13 4 N12 C14 H3 H4 CONECT C15 3 C14 C16 H5 CONECT C17 3 C16 N18 H6 CONECT C22 4 N21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 N21 C25 C27 H11 CONECT C28 4 C27 O29 H12 H13 CONECT C01 4 C02 H14 H15 H16 CONECT C02 4 C01 C03 H17 H18 CONECT C03 3 C02 C04 C07 CONECT C04 3 C03 N05 H19 CONECT N05 2 C04 N06 CONECT N06 3 N05 C07 C11 CONECT C07 3 C03 N06 N08 CONECT N08 2 C07 C09 CONECT C09 3 C10 N08 N21 CONECT C11 3 C10 N12 N06 CONECT C14 3 C13 C15 C19 CONECT C16 3 C15 C17 H20 CONECT N18 3 C17 C19 O20 CONECT C19 3 C14 N18 H21 CONECT O20 2 N18 H22 CONECT N21 3 C22 C26 C09 CONECT C23 4 C22 C24 H23 H24 CONECT C25 4 C24 C26 H25 H26 CONECT C27 4 C26 C28 H27 H28 CONECT O29 2 C28 H29 CONECT H1 1 C10 CONECT H2 1 N12 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C01 CONECT H15 1 C01 CONECT H16 1 C01 CONECT H17 1 C02 CONECT H18 1 C02 CONECT H19 1 C04 CONECT H20 1 C16 CONECT H21 1 C19 CONECT H22 1 O20 CONECT H23 1 C23 CONECT H24 1 C23 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 O29 END HET 1QK 58 HETSYN 1QK DINACICLIB HETNAM 1QK 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]p HETNAM 2 1QK yrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyr HETNAM 3 1QK idinium FORMUL 1QK C21 H29 N6 O2 1+ RESIDUE 1QL 47 CONECT C4 3 C5 C3 S CONECT C2 3 N O1 C3 CONECT N2 3 C8 C13 H17 CONECT C6 3 C5 C7 H1 CONECT O6 2 C15 H2 CONECT C5 3 C4 C6 H3 CONECT C8 4 N2 S1 C1 H4 CONECT C15 3 O6 O5 C13 CONECT O5 1 C15 CONECT C13 3 N2 C15 C10 CONECT C10 3 C13 C11 C9 CONECT C11 4 C10 H5 H6 O2 CONECT C9 4 C10 S1 H7 H8 CONECT S1 2 C8 C9 CONECT C14 3 O4 C1 H9 CONECT O4 1 C14 CONECT C1 4 C8 C14 O N CONECT O 2 C1 C CONECT C 4 O H10 H11 H12 CONECT N 3 C2 C1 H13 CONECT O1 1 C2 CONECT C3 4 C4 C2 H14 H15 CONECT S 2 C4 C7 CONECT C7 3 C6 S H16 CONECT H1 1 C6 CONECT H2 1 O6 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C14 CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C CONECT H13 1 N CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C7 CONECT O2 2 C11 C16 CONECT C16 3 O2 O3 N1 CONECT H17 1 N2 CONECT O3 1 C16 CONECT N1 3 C16 H24 H25 CONECT H24 1 N1 CONECT H25 1 N1 END HET 1QL 47 HETSYN 1QL Cefoxitin, bound form HETNAM 1QL (2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1 HETNAM 2 1QL -[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3- HETNAM 3 1QL thiazine-4-carboxylic acid FORMUL 1QL C16 H19 N3 O7 S2 RESIDUE 1QM 41 CONECT N3 3 N2 C13 C12 CONECT C4 3 C1 C5 C12 CONECT N2 2 N3 C5 CONECT C7 3 C6 C8 H3 CONECT C6 3 C7 C5 C11 CONECT C9 3 C8 C10 F1 CONECT C13 4 N3 H8 H10 H9 CONECT C8 3 C7 C9 H4 CONECT C18 4 C14 N4 H17 H16 CONECT C16 4 O1 C17 H11 H12 CONECT C1 3 C4 C2 C15 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 N1 H2 CONECT N1 2 C3 C14 CONECT C5 3 C4 N2 C6 CONECT C10 3 C9 C11 H5 CONECT C11 3 C6 C10 H6 CONECT F1 1 C9 CONECT C12 3 N3 C4 H7 CONECT C14 3 C18 N1 C15 CONECT C15 3 C1 C14 O1 CONECT O1 2 C16 C15 CONECT N4 3 C18 C17 H13 CONECT C17 4 C16 N4 H14 H15 CONECT H3 1 C7 CONECT H8 1 C13 CONECT H10 1 C13 CONECT H9 1 C13 CONECT H4 1 C8 CONECT H17 1 C18 CONECT H16 1 C18 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H13 1 N4 CONECT H14 1 C17 CONECT H15 1 C17 END HET 1QM 41 HETNAM 1QM 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5 HETNAM 2 1QM -tetrahydropyrido[2,3-f][1,4]oxazepine FORMUL 1QM C18 H17 F1 N4 O1 RESIDUE 1QN 39 CONECT N3 2 N2 C12 CONECT C4 3 C3 C5 H3 CONECT N2 3 N3 C16 C14 CONECT C7 3 C13 C8 C11 CONECT C6 3 C1 C5 H4 CONECT C9 3 C8 N1 H6 CONECT C13 3 C7 C12 C14 CONECT C8 3 C7 C9 H5 CONECT C16 4 N2 H13 H12 H14 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 F1 CONECT C3 3 C4 C2 H2 CONECT C5 3 C4 C6 C12 CONECT F1 1 C2 CONECT N1 2 C9 C10 CONECT C10 3 N1 C11 C15 CONECT C11 3 C7 C10 H7 CONECT C12 3 N3 C13 C5 CONECT C14 3 N2 C13 H8 CONECT C15 4 C10 N4 H9 H10 CONECT N4 3 C15 C17 H11 CONECT C17 4 N4 H15 H16 H17 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H6 1 C9 CONECT H5 1 C8 CONECT H13 1 C16 CONECT H12 1 C16 CONECT H14 1 C16 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H7 1 C11 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 N4 CONECT H15 1 C17 CONECT H16 1 C17 CONECT H17 1 C17 END HET 1QN 39 HETNAM 1QN 1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyrid HETNAM 2 1QN in-2-yl}-N-methylmethanamine FORMUL 1QN C17 H17 F1 N4 RESIDUE 1QO 34 CONECT N1 3 C2 C1 H3 CONECT C2 3 N1 N3 N2 CONECT N3 2 C2 C5 CONECT C4 3 C5 C3 H5 CONECT N4 2 C9 C10 CONECT C5 3 N3 C4 C6 CONECT C6 3 C5 C7 C10 CONECT C11 3 C12 C1 C16 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C1 4 N1 C11 H2 H1 CONECT N2 2 C2 C3 CONECT C3 3 C4 N2 H4 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 N4 C8 H8 CONECT C10 3 N4 C6 H9 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT H3 1 N1 CONECT H5 1 C4 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H2 1 C1 CONECT H1 1 C1 CONECT H4 1 C3 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 END HET 1QO 34 HETNAM 1QO N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine FORMUL 1QO C16 H14 N4 RESIDUE 1QP 24 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 C9 CONECT C9 4 O2 C10 H1 H2 CONECT C10 4 C9 H3 H4 H5 CONECT C2 3 C1 C8 C3 CONECT C8 3 C2 N2 H6 CONECT N2 2 C8 N1 CONECT N1 3 N2 C3 C7 CONECT C3 3 C2 N1 C4 CONECT C7 3 N1 C6 H7 CONECT C6 3 C7 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C3 C5 H10 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C4 END HET 1QP 24 HETNAM 1QP ethyl pyrazolo[1,5-a]pyridine-3-carboxylate FORMUL 1QP C10 H10 N2 O2 RESIDUE 1QQ 19 CONECT C42 3 C44 O43 OXT CONECT C44 3 C42 C46 O45 CONECT C46 4 C44 C48 C47 H46 CONECT C48 4 C46 H481 H482 H483 CONECT C47 4 C46 C49 H471 H472 CONECT C49 4 C47 H491 H492 H493 CONECT O45 1 C44 CONECT O43 1 C42 CONECT H46 1 C46 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT OXT 2 C42 HXT CONECT HXT 1 OXT END HET 1QQ 19 HETNAM 1QQ (3S)-3-methyl-2-oxopentanoic acid FORMUL 1QQ C6 H10 O3 RESIDUE 1QR 50 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 C18 CONECT C17 3 C16 C18 H5 CONECT C26 4 C25 C27 H6 H7 CONECT C28 4 C27 C29 H8 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S21 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 N19 CONECT C12 3 C13 C11 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 C17 N15 H15 CONECT C18 3 C13 C17 N19 CONECT N19 3 C11 C18 H16 CONECT S21 4 C3 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C25 C29 CONECT C25 4 C26 N24 H17 H18 CONECT C27 4 C26 C28 H19 H20 CONECT C29 4 C28 N24 H21 H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C17 CONECT H6 1 C26 CONECT H7 1 C26 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C16 CONECT H16 1 N19 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 END HET 1QR 50 HETNAM 1QR N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]p HETNAM 2 1QR yridine-2-carboxamide FORMUL 1QR C20 H22 N4 O3 S1 RESIDUE 1QS 45 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 H5 CONECT C17 3 C16 N18 H6 CONECT C24 3 C23 C25 H7 CONECT C26 3 C25 C27 H8 CONECT C28 3 C23 C27 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C19 CONECT C12 3 C13 C11 H13 CONECT C14 3 C13 N15 N18 CONECT N15 2 C14 C16 CONECT C16 3 C17 N15 H14 CONECT N18 3 C17 C14 C19 CONECT C19 3 C11 N18 H15 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C24 C28 S20 CONECT C25 3 C24 C26 F30 CONECT C27 3 C26 C28 F29 CONECT F29 1 C27 CONECT F30 1 C25 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C17 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C16 CONECT H15 1 C19 END HET 1QS 45 HETNAM 1QS N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a HETNAM 2 1QS ]pyridine-6-carboxamide FORMUL 1QS C21 H15 F2 N3 O3 S1 RESIDUE 1QT 81 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C24 O3 CONECT C24 4 C1 C23 H7 H8 CONECT O3 2 C1 C26 CONECT C26 3 O3 C27 C25 CONECT C27 3 C26 C28 H9 CONECT C28 3 C27 C29 H10 CONECT C29 3 C28 C31 C30 CONECT C31 4 C29 C32 H11 H12 CONECT C32 4 C31 H13 H14 H15 CONECT C30 3 C29 C25 H16 CONECT C25 3 C26 C30 C23 CONECT C23 4 C24 C25 N2 H17 CONECT N2 3 C23 C22 H18 CONECT C22 4 N2 C21 H20 H21 CONECT C21 4 C22 O2 C5 H22 CONECT O2 2 C21 H23 CONECT C5 4 C21 C20 N1 H24 CONECT C20 4 C5 C18 H25 H26 CONECT C18 3 C20 C19 C17 CONECT C19 3 C18 C14 H27 CONECT C17 3 C18 C16 H28 CONECT C16 3 C17 C15 H29 CONECT C15 3 C16 C14 H30 CONECT C14 3 C19 C15 C13 CONECT C13 4 C14 C12 H31 H32 CONECT C12 4 C13 C11 H33 H34 CONECT C11 4 C12 C10 H35 H36 CONECT C10 4 C11 C9 H37 H38 CONECT C9 4 C10 C8 H39 H40 CONECT C8 4 C9 C7 H41 H42 CONECT C7 4 C8 C6 H43 H44 CONECT C6 3 C7 O1 N1 CONECT O1 1 C6 CONECT N1 3 C5 C6 H45 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C27 CONECT H10 1 C28 CONECT H11 1 C31 CONECT H12 1 C31 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C30 CONECT H17 1 C23 CONECT H18 1 N2 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C21 CONECT H23 1 O2 CONECT H24 1 C5 CONECT H25 1 C20 CONECT H26 1 C20 CONECT H27 1 C19 CONECT H28 1 C17 CONECT H29 1 C16 CONECT H30 1 C15 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C12 CONECT H34 1 C12 CONECT H35 1 C11 CONECT H36 1 C11 CONECT H37 1 C10 CONECT H38 1 C10 CONECT H39 1 C9 CONECT H40 1 C9 CONECT H41 1 C8 CONECT H42 1 C8 CONECT H43 1 C7 CONECT H44 1 C7 CONECT H45 1 N1 END HET 1QT 81 HETNAM 1QT (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene HETNAM 2 1QT -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy HETNAM 3 1QT clo[11.3.1]heptadeca-1(17),13,15-trien-5-one FORMUL 1QT C32 H44 N2 O3 RESIDUE 1QU 81 CONECT O1 1 C1 CONECT C1 3 O1 C2 N1 CONECT C2 4 C1 C3 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 N1 H5 H6 CONECT N1 3 C1 C4 C33 CONECT C33 3 N1 C13 C5 CONECT C13 3 C33 C12 H7 CONECT C5 3 C33 O4 N2 CONECT O4 1 C5 CONECT N2 3 C5 C6 C11 CONECT C6 4 N2 C7 C10 H8 CONECT C7 4 C6 C8 H9 H10 CONECT C8 4 C7 C9 H11 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 4 C6 C9 H15 H16 CONECT C11 3 N2 C12 H17 CONECT C12 3 C13 C11 C26 CONECT C26 3 C12 O2 N3 CONECT O2 1 C26 CONECT N3 3 C26 C27 H18 CONECT C27 4 N3 C31 C28 H19 CONECT C31 4 C27 C20 H20 H21 CONECT C20 3 C31 C21 C25 CONECT C21 3 C20 C22 H22 CONECT C22 3 C21 C23 H23 CONECT C23 3 C22 C24 H24 CONECT C24 3 C23 C25 H25 CONECT C25 3 C20 C24 H26 CONECT C28 4 C27 O3 C29 H27 CONECT O3 2 C28 H28 CONECT C29 4 C28 N4 H29 H30 CONECT N4 3 C29 C30 H31 CONECT C30 4 N4 C14 H33 H34 CONECT C14 3 C30 C15 C19 CONECT C15 3 C14 C16 H35 CONECT C19 3 C14 C18 H36 CONECT C18 3 C19 C17 H37 CONECT C17 3 C18 C16 H38 CONECT C16 3 C15 C17 C32 CONECT C32 4 C16 F2 F3 F1 CONECT F2 1 C32 CONECT F3 1 C32 CONECT F1 1 C32 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C13 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C11 CONECT H18 1 N3 CONECT H19 1 C27 CONECT H20 1 C31 CONECT H21 1 C31 CONECT H22 1 C21 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C24 CONECT H26 1 C25 CONECT H27 1 C28 CONECT H28 1 O3 CONECT H29 1 C29 CONECT H30 1 C29 CONECT H31 1 N4 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C15 CONECT H36 1 C19 CONECT H37 1 C18 CONECT H38 1 C17 END HET 1QU 81 HETSYN 1QU N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)ben HETSYN 2 1QU zyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrol HETSYN 3 1QU idinyl)-1,6-dihydro-3-pyridinecarboxamide HETNAM 1QU 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trif HETNAM 2 1QU luoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrr HETNAM 3 1QU olidin-1-yl)-1,6-dihydropyridine-3-carboxamide FORMUL 1QU C33 H37 F3 N4 O4 RESIDUE 1QV 19 CONECT C01 3 C02 C06 F01 CONECT C02 3 C01 C03 F02 CONECT C03 3 C02 C04 F03 CONECT C04 3 C03 C05 S02 CONECT C05 3 C04 C06 N01 CONECT C06 3 C01 C05 F04 CONECT C07 3 N01 S01 S02 CONECT F01 1 C01 CONECT F02 1 C02 CONECT F03 1 C03 CONECT F04 1 C06 CONECT N01 2 C05 C07 CONECT N02 3 S01 H1 H2 CONECT O01 1 S01 CONECT O02 1 S01 CONECT S01 4 C07 N02 O01 O02 CONECT S02 2 C04 C07 CONECT H1 1 N02 CONECT H2 1 N02 END HET 1QV 19 HETNAM 1QV 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide FORMUL 1QV C7 H2 F4 N2 O2 S2 RESIDUE 1QW 49 CONECT CH1 4 CH2 OH1 H1 H2 CONECT CH2 4 CH1 CH3 OH2 H3 CONECT CH3 4 CH2 OH3 H4 H5 CONECT OH1 2 CH1 C1 CONECT OH2 2 CH2 H6 CONECT OH3 2 CH3 H7 CONECT C1 3 OH1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C4 H10 H11 CONECT C4 4 C3 C5 H12 H29 CONECT C5 4 C4 C6 H13 H30 CONECT C6 4 C5 C7 H14 H25 CONECT C7 4 C6 C8 H15 H26 CONECT C8 4 C7 C9 H16 H17 CONECT C9 4 C8 C10 H18 H19 CONECT C10 4 C9 C11 H20 H27 CONECT C11 4 C10 C12 H21 H28 CONECT C12 4 C11 H22 H23 H24 CONECT H1 1 CH1 CONECT H2 1 CH1 CONECT H3 1 CH2 CONECT H4 1 CH3 CONECT H5 1 CH3 CONECT H6 1 OH2 CONECT H7 1 OH3 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 C9 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H25 1 C6 CONECT H26 1 C7 CONECT H27 1 C10 CONECT H28 1 C11 CONECT H29 1 C4 CONECT H30 1 C5 END HET 1QW 49 HETSYN 1QW 1-Lauroyl-rac-glycerol HETNAM 1QW (2R)-2,3-dihydroxypropyl dodecanoate FORMUL 1QW C15 H30 O4 RESIDUE 1QX 54 CONECT C12 4 C11 H1 H2 H3 CONECT C11 4 C12 C10 H4 H5 CONECT C10 4 C11 C9 H6 H7 CONECT C9 4 C10 C8 H8 H9 CONECT C8 4 C9 C7 H10 H11 CONECT C7 4 C8 C6 H12 H13 CONECT C6 4 C7 C5 H14 H15 CONECT C5 4 C6 C4 H16 H17 CONECT C4 4 C5 C3 H18 H19 CONECT C3 4 C4 C2 H20 H21 CONECT C2 4 C3 C1 H22 H23 CONECT C1 4 C2 O1 H24 H25 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H27 H28 CONECT C2H 4 C1H C3H H29 H30 CONECT C3H 4 C2H N1 H31 H32 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C12 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 C3 CONECT H21 1 C3 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H27 1 C1H CONECT H28 1 C1H CONECT H29 1 C2H CONECT H30 1 C2H CONECT H31 1 C3H CONECT H32 1 C3H CONECT O3 2 P1 H26 CONECT H26 1 O3 END HET 1QX 54 HETNAM 1QX dodecyl hydrogen (S)-(3-azidopropyl)phosphonate FORMUL 1QX C15 H32 N3 O3 P RESIDUE 1QY 60 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C12 H4 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 4 C12 C10 H8 H9 CONECT C10 4 C11 C9 H10 H11 CONECT C9 4 C10 C8 H12 H13 CONECT C8 4 C9 C7 H14 H15 CONECT C7 4 C8 C6 H16 H17 CONECT C6 4 C7 C5 H18 H19 CONECT C5 4 C6 C4 H20 H21 CONECT C4 4 C5 C3 H22 H23 CONECT C3 4 C4 C2 H24 H25 CONECT C2 4 C3 C1 H26 H27 CONECT C1 4 C2 O1 H28 H29 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H31 H32 CONECT C2H 4 C1H C3H H33 H34 CONECT C3H 4 C2H N1 H35 H36 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C9 CONECT H13 1 C9 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C6 CONECT H19 1 C6 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C2 CONECT H27 1 C2 CONECT H28 1 C1 CONECT H29 1 C1 CONECT H31 1 C1H CONECT H32 1 C1H CONECT H33 1 C2H CONECT H34 1 C2H CONECT H35 1 C3H CONECT H36 1 C3H CONECT O3 2 P1 H30 CONECT H30 1 O3 END HET 1QY 60 HETNAM 1QY tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate FORMUL 1QY C17 H36 N3 O3 P RESIDUE 1QZ 57 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAQ 4 CAA C4 H4 H5 CONECT C4 3 CAQ N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAD N1 CONECT NAD 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBF CONECT CBF 4 CAG CAC CAZ H10 CONECT CAC 4 CBF H11 H12 H13 CONECT CAZ 3 CBF CAP CAO CONECT CAP 3 CAZ CAY H14 CONECT CAO 3 CAZ CAX H15 CONECT CAX 3 CAO OAU CAN CONECT OAU 2 CAX CAB CONECT CAN 3 CAX CAY H16 CONECT CAY 3 CAP CAN CBC CONECT CBC 3 CAY CBE CAJ CONECT CBE 3 CBC CAL CBD CONECT CAL 3 CBE CAI H17 CONECT CAI 3 CAL NAR H18 CONECT NAR 2 CAI CAM CONECT CAM 3 NAR CBD H19 CONECT CBD 3 CBE CAM CAK CONECT CAK 3 CBD CAH H20 CONECT CAH 3 CAK CAJ H21 CONECT CAJ 3 CBC CAH H22 CONECT CAB 4 OAU H23 H24 H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAQ CONECT H5 1 CAQ CONECT H6 1 NAD CONECT H7 1 NAD CONECT H8 1 NAE CONECT H9 1 NAE CONECT H10 1 CBF CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAP CONECT H15 1 CAO CONECT H16 1 CAN CONECT H17 1 CAL CONECT H18 1 CAI CONECT H19 1 CAM CONECT H20 1 CAK CONECT H21 1 CAH CONECT H22 1 CAJ CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB END HET 1QZ 57 HETNAM 1QZ 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl HETNAM 2 1QZ ]but-1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 1QZ C26 H25 N5 O1 RESIDUE 1R0 54 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 4 CAA C4 H4 H5 CONECT C4 3 CAP N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAC N1 CONECT NAC 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAD C5 CONECT NAD 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAE CONECT CAE 2 CAF CAQ CONECT CAQ 4 CAE CAW H10 H11 CONECT CAW 3 CAQ CAN CAM CONECT CAN 3 CAW CAZ H12 CONECT CAM 3 CAW CAY H13 CONECT CAY 3 CAM OAU CAO CONECT OAU 2 CAY CAB CONECT CAB 4 OAU H14 H15 H16 CONECT CAO 3 CAY CAZ H17 CONECT CAZ 3 CAN CAO CBC CONECT CBC 3 CAZ CBE CAI CONECT CBE 3 CBC CAK CBD CONECT CAK 3 CBE CAH H18 CONECT CAH 3 CAK NAR H19 CONECT NAR 2 CAH CAL CONECT CAL 3 NAR CBD H20 CONECT CBD 3 CBE CAL CAJ CONECT CAJ 3 CBD CAG H21 CONECT CAG 3 CAJ CAI H22 CONECT CAI 3 CBC CAG H23 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 NAC CONECT H7 1 NAC CONECT H8 1 NAD CONECT H9 1 NAD CONECT H10 1 CAQ CONECT H11 1 CAQ CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAO CONECT H18 1 CAK CONECT H19 1 CAH CONECT H20 1 CAL CONECT H21 1 CAJ CONECT H22 1 CAG CONECT H23 1 CAI END HET 1R0 54 HETNAM 1R0 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop HETNAM 2 1R0 -1-yn-1-yl}pyrimidine-2,4-diamine FORMUL 1R0 C25 H23 N5 O1 RESIDUE 1R1 66 CONECT C16 4 C15 H1 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H7 CONECT C13 4 C14 C12 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C12 C10 H12 H13 CONECT C10 4 C11 C9 H14 H15 CONECT C9 4 C10 C8 H16 H17 CONECT C8 4 C9 C7 H18 H19 CONECT C7 4 C8 C6 H20 H21 CONECT C6 4 C7 C5 H22 H23 CONECT C5 4 C6 C4 H24 H25 CONECT C4 4 C5 C3 H26 H27 CONECT C3 4 C4 C2 H28 H29 CONECT C2 4 C3 C1 H30 H31 CONECT C1 4 C2 O1 H32 H33 CONECT O1 2 C1 P1 CONECT P1 4 O1 O2 C1H O3 CONECT O2 1 P1 CONECT C1H 4 P1 C2H H35 H36 CONECT C2H 4 C1H C3H H37 H38 CONECT C3H 4 C2H N1 H39 H40 CONECT N1 2 C3H N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C8 CONECT H20 1 C7 CONECT H21 1 C7 CONECT H22 1 C6 CONECT H23 1 C6 CONECT H24 1 C5 CONECT H25 1 C5 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C2 CONECT H31 1 C2 CONECT H32 1 C1 CONECT H33 1 C1 CONECT H35 1 C1H CONECT H36 1 C1H CONECT H37 1 C2H CONECT H38 1 C2H CONECT H39 1 C3H CONECT H40 1 C3H CONECT O3 2 P1 H34 CONECT H34 1 O3 END HET 1R1 66 HETNAM 1R1 hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate FORMUL 1R1 C19 H40 N3 O3 P RESIDUE 1R2 29 CONECT OAA 1 CAN CONECT CAN 3 OAA OAC CAR CONECT OAC 2 CAN H1 CONECT CAR 3 CAN CAK CAJ CONECT CAK 3 CAR CAQ H2 CONECT CAJ 3 CAR CAO H3 CONECT CAO 3 CAJ OAD CAI CONECT OAD 2 CAO H4 CONECT CAI 3 CAO CAQ H5 CONECT CAQ 3 CAK CAI OAM CONECT OAM 2 CAQ CAP CONECT CAP 3 OAM CAL CAG CONECT CAL 3 CAP CAS H6 CONECT CAS 3 CAL NAT CAH CONECT NAT 3 CAS OAE OAB CONECT OAE 1 NAT CONECT OAB 1 NAT CONECT CAH 3 CAS CAF H7 CONECT CAF 3 CAH CAG H8 CONECT CAG 3 CAP CAF H9 CONECT H1 1 OAC CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 OAD CONECT H5 1 CAI CONECT H6 1 CAL CONECT H7 1 CAH CONECT H8 1 CAF CONECT H9 1 CAG END HET 1R2 29 HETNAM 1R2 3-hydroxy-5-(3-nitrophenoxy)benzoic acid FORMUL 1R2 C13 H9 N1 O6 RESIDUE 1R3 79 CONECT P02 4 O01 O04 O05 O1 CONECT O01 2 P02 H1 CONECT O04 1 P02 CONECT O05 2 P02 C06 CONECT C06 4 O05 C09 H061 H062 CONECT C09 4 C06 C10 C14 C18 CONECT C10 4 C09 H101 H102 H103 CONECT C14 4 C09 H141 H142 H143 CONECT C18 4 C09 O20 C22 H181 CONECT O20 2 C18 H201 CONECT C22 3 C18 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C26 H241 CONECT C26 4 N24 C29 H261 H262 CONECT C29 4 C26 C32 H291 H292 CONECT C32 3 C29 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C36 H341 CONECT C36 4 N34 C39 H361 H362 CONECT C39 4 C36 C42 H391 H392 CONECT C42 4 C39 S45 H421 H422 CONECT S45 4 C42 O46 O47 C48 CONECT O46 2 S45 H461 CONECT O47 2 S45 H471 CONECT C48 4 S45 C51 H481 H482 CONECT C51 4 C48 C54 H511 H512 CONECT C54 4 C51 C57 H541 H542 CONECT C57 4 C54 C60 H571 H572 CONECT C60 4 C57 C63 H601 H602 CONECT C63 4 C60 C66 H631 H632 CONECT C66 4 C63 C69 H661 H662 CONECT C69 4 C66 C72 H691 H692 CONECT C72 4 C69 H721 H722 H723 CONECT H1 1 O01 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H181 1 C18 CONECT H201 1 O20 CONECT H241 1 N24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H341 1 N34 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H461 1 O46 CONECT H471 1 O47 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H661 1 C66 CONECT H662 1 C66 CONECT H691 1 C69 CONECT H692 1 C69 CONECT H721 1 C72 CONECT H722 1 C72 CONECT H723 1 C72 CONECT O1 2 P02 H2 CONECT H2 1 O1 END HET 1R3 79 HETNAM 1R3 N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~- HETNAM 2 1R3 [(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]- HETNAM 3 1R3 beta-alaninamide FORMUL 1R3 C21 H45 N2 O9 P S RESIDUE 1R4 54 CONECT O01 1 C02 CONECT C02 3 O01 C03 N28 CONECT C03 4 C02 N04 C14 H031 CONECT N04 3 C03 C05 H041 CONECT C05 3 N04 C06 O13 CONECT C06 4 C05 C07 H062 H061 CONECT C07 4 C06 C08 H072 H071 CONECT C08 4 C07 C09 N01 H081 CONECT C09 3 C08 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 H1 CONECT O13 1 C05 CONECT C14 4 C03 S15 H141 H142 CONECT S15 2 C14 C16 CONECT C16 4 S15 C17 H161 H162 CONECT C17 3 C16 C18 O27 CONECT C18 3 C17 C19 C26 CONECT C19 3 C18 C20 H191 CONECT C20 3 C19 C21 H201 CONECT C21 3 C20 N22 C25 CONECT N22 3 C21 O23 O24 CONECT O23 1 N22 CONECT O24 1 N22 CONECT C25 3 C21 C26 H251 CONECT C26 3 C18 C25 H261 CONECT O27 1 C17 CONECT N28 3 C02 C29 H281 CONECT C29 4 N28 C30 H292 H291 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H2 CONECT O32 1 C30 CONECT N01 3 C08 H01 H011 CONECT H031 1 C03 CONECT H041 1 N04 CONECT H062 1 C06 CONECT H061 1 C06 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H1 1 O11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H281 1 N28 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H2 1 O31 CONECT H01 1 N01 CONECT H011 1 N01 END HET 1R4 54 HETSYN 1R4 S-(4-nitrophenacyl)glutathione HETNAM 1R4 L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cys HETNAM 2 1R4 teinylglycine FORMUL 1R4 C18 H22 N4 O9 S1 RESIDUE 1R5 29 CONECT F 1 C10 CONECT C10 3 F C9 C11 CONECT C9 3 C10 C8 H1 CONECT C8 3 C9 C7 H2 CONECT C11 3 C10 C12 H3 CONECT C12 3 C11 C7 H4 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 C5 C13 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 N C3 CONECT N 3 C4 C H6 CONECT C 3 N O C1 CONECT O 1 C CONECT C13 3 C6 C14 H7 CONECT C14 3 C13 C3 H8 CONECT C3 3 C4 C14 C2 CONECT C2 3 C3 C1 H9 CONECT C1 3 C C2 O1 CONECT O1 2 C1 H10 CONECT H1 1 C9 CONECT H2 1 C8 CONECT H3 1 C11 CONECT H4 1 C12 CONECT H5 1 C5 CONECT H6 1 N CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C2 CONECT H10 1 O1 END HET 1R5 29 HETNAM 1R5 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one FORMUL 1R5 C15 H10 F1 N1 O2 RESIDUE 1R6 82 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C19 O1 CONECT C19 4 C1 C18 H7 H8 CONECT O1 2 C1 C21 CONECT C21 3 O1 C22 C20 CONECT C22 3 C21 C23 H9 CONECT C23 3 C22 C24 H10 CONECT C24 3 C23 C26 C25 CONECT C26 4 C24 C27 H11 H12 CONECT C27 4 C26 H13 H14 H15 CONECT C25 3 C24 C20 H16 CONECT C20 3 C21 C25 C18 CONECT C18 4 C19 C20 N2 H17 CONECT N2 3 C18 C17 H18 CONECT C17 4 N2 C16 H20 H21 CONECT C16 4 C17 O2 C12 H22 CONECT O2 2 C16 H23 CONECT C12 4 C16 C11 N1 H24 CONECT C11 4 C12 C9 H25 H26 CONECT C9 3 C11 C10 C8 CONECT C10 3 C9 C5 H27 CONECT C8 3 C9 C7 H28 CONECT C7 3 C8 C6 H29 CONECT C6 3 C7 C5 H30 CONECT C5 3 C10 C6 C13 CONECT C13 4 C5 C14 H31 H32 CONECT C14 4 C13 C15 H33 H34 CONECT C15 4 C14 C34 H35 H36 CONECT C34 4 C15 N3 H37 H38 CONECT N3 3 C34 C33 C32 CONECT C33 3 N3 C29 H39 CONECT C32 3 N3 O4 C31 CONECT O4 1 C32 CONECT C31 3 C32 C30 H40 CONECT C30 3 C31 C29 H41 CONECT C29 3 C33 C30 C28 CONECT C28 3 C29 O3 N1 CONECT O3 1 C28 CONECT N1 3 C12 C28 H42 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C25 CONECT H17 1 C18 CONECT H18 1 N2 CONECT H20 1 C17 CONECT H21 1 C17 CONECT H22 1 C16 CONECT H23 1 O2 CONECT H24 1 C12 CONECT H25 1 C11 CONECT H26 1 C11 CONECT H27 1 C10 CONECT H28 1 C8 CONECT H29 1 C7 CONECT H30 1 C6 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C14 CONECT H34 1 C14 CONECT H35 1 C15 CONECT H36 1 C15 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C33 CONECT H40 1 C31 CONECT H41 1 C30 CONECT H42 1 N1 END HET 1R6 82 HETNAM 1R6 (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chrome HETNAM 2 1R6 ne-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-di HETNAM 3 1R6 azatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pe HETNAM 4 1R6 ntaene-14,18-dione FORMUL 1R6 C34 H41 N3 O4 RESIDUE 1R7 64 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 C14 C18 CONECT C15 3 C14 N16 H5 CONECT C17 3 N16 C18 H6 CONECT C24 4 C23 C25 H7 H8 CONECT C28 4 C23 C27 H9 H10 CONECT C1 3 C6 C2 H11 CONECT C2 3 C1 C3 H12 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H13 CONECT C9 3 N8 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 C19 CONECT C12 3 C13 N11 H14 CONECT C14 3 C13 C15 H15 CONECT N16 2 C15 C17 CONECT C18 3 C13 C17 C19 CONECT C19 3 N11 C18 H16 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 4 C24 C28 S20 H17 CONECT C25 4 C24 N26 H18 H19 CONECT N26 3 C25 C27 C29 CONECT C27 4 C28 N26 H21 H22 CONECT C29 4 N26 C30 C34 H23 CONECT C30 4 C29 C31 H24 H25 CONECT C31 4 C30 O32 H26 H27 CONECT O32 2 C31 C33 CONECT C33 4 O32 C34 H28 H29 CONECT C34 4 C29 C33 H30 H31 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 N8 CONECT H14 1 C12 CONECT H15 1 C14 CONECT H16 1 C19 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C29 CONECT H24 1 C30 CONECT H25 1 C30 CONECT H26 1 C31 CONECT H27 1 C31 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 END HET 1R7 64 HETNAM 1R7 N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfo HETNAM 2 1R7 nyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide FORMUL 1R7 C25 H30 N4 O4 S1 RESIDUE 1R8 78 CONECT C2 4 C3 C1 H1 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C1 H5 H6 CONECT C1 4 C2 C4 C12 O13 CONECT C12 4 C1 C11 H7 H8 CONECT O13 2 C1 C15 CONECT C15 3 O13 C16 C14 CONECT C16 3 C15 C17 H9 CONECT C17 3 C16 C18 H10 CONECT C18 3 C17 C20 C19 CONECT C20 4 C18 C21 H11 H12 CONECT C21 4 C20 H13 H14 H15 CONECT C19 3 C18 C14 H16 CONECT C14 3 C15 C19 C11 CONECT C11 4 C12 C14 N10 H17 CONECT N10 3 C11 C9 H18 CONECT C9 4 N10 C6 H20 H21 CONECT C6 4 C9 O8 C5 H22 CONECT O8 2 C6 H23 CONECT C5 4 C6 C22 N7 H24 CONECT C22 4 C5 C23 H25 H26 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H27 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 C26 H29 CONECT C26 3 C27 C25 H30 CONECT C25 3 C24 C26 C29 CONECT C29 4 C25 C30 H31 H32 CONECT C30 4 C29 C33 H33 H34 CONECT C33 4 C30 C34 H35 H36 CONECT C34 4 C33 C35 H37 H38 CONECT C35 4 C34 C36 H39 H40 CONECT C36 4 C35 C31 H41 H42 CONECT C31 3 C36 O32 N7 CONECT O32 1 C31 CONECT N7 3 C5 C31 H43 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C19 CONECT H17 1 C11 CONECT H18 1 N10 CONECT H20 1 C9 CONECT H21 1 C9 CONECT H22 1 C6 CONECT H23 1 O8 CONECT H24 1 C5 CONECT H25 1 C22 CONECT H26 1 C22 CONECT H27 1 C24 CONECT H28 1 C28 CONECT H29 1 C27 CONECT H30 1 C26 CONECT H31 1 C29 CONECT H32 1 C29 CONECT H33 1 C30 CONECT H34 1 C30 CONECT H35 1 C33 CONECT H36 1 C33 CONECT H37 1 C34 CONECT H38 1 C34 CONECT H39 1 C35 CONECT H40 1 C35 CONECT H41 1 C36 CONECT H42 1 C36 CONECT H43 1 N7 END HET 1R8 78 HETNAM 1R8 (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene HETNAM 2 1R8 -2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicy HETNAM 3 1R8 clo[10.3.1]hexadeca-1(16),12,14-trien-5-one FORMUL 1R8 C31 H42 N2 O3 RESIDUE 1R9 46 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 N26 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 H3 CONECT C7 4 C1 H4 H5 H6 CONECT C8 3 C4 N9 O10 CONECT N9 3 C8 C11 H7 CONECT O10 1 C8 CONECT C11 4 N9 C12 C13 H8 CONECT C12 4 C11 C13 H9 H10 CONECT C13 4 C11 C12 H11 H12 CONECT C14 3 C15 N26 O27 CONECT C15 3 C14 C16 S19 CONECT C16 3 C15 N17 H13 CONECT N17 2 C16 C18 CONECT C18 3 N17 S19 C20 CONECT S19 2 C15 C18 CONECT C20 3 C18 C21 C25 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 C25 H17 CONECT C25 3 C20 C24 CL1 CONECT N26 3 C2 C14 H18 CONECT O27 1 C14 CONECT CL1 1 C25 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N9 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C16 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 CONECT H18 1 N26 END HET 1R9 46 HETNAM 1R9 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methyl HETNAM 2 1R9 phenyl]-1,3-thiazole-5-carboxamide FORMUL 1R9 C21 H18 Cl1 N3 O2 S1 RESIDUE 1RA 53 CONECT C1 3 C2 C6 C7 CONECT N10 3 C11 C8 H1 CONECT C11 4 N10 C12 C13 H2 CONECT C12 4 C11 C13 H3 H4 CONECT C13 4 C11 C12 H5 H6 CONECT N14 3 C16 C2 H7 CONECT C16 3 N14 O17 C18 CONECT O17 1 C16 CONECT C18 3 C16 C19 C21 CONECT C19 3 C18 C23 H8 CONECT C2 3 C1 N14 C3 CONECT C20 3 C21 C22 H9 CONECT C21 3 C18 C20 H10 CONECT C22 3 C20 C23 C26 CONECT C23 3 C19 C22 N24 CONECT N24 3 C23 C25 C27 CONECT C25 3 N24 C26 H11 CONECT C26 3 C22 C25 H12 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C3 3 C2 C4 H13 CONECT C30 4 O29 C31 H14 H15 CONECT C31 4 C30 H16 H17 H18 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H19 CONECT C6 3 C1 C5 H20 CONECT C7 4 C1 H21 H22 H23 CONECT C8 3 N10 C4 O9 CONECT O9 1 C8 CONECT H1 1 N10 CONECT H2 1 C11 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C13 CONECT H6 1 C13 CONECT H7 1 N14 CONECT H8 1 C19 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C3 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C31 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C7 CONECT H22 1 C7 CONECT H23 1 C7 END HET 1RA 53 HETNAM 1RA ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carba HETNAM 2 1RA moyl}-1H-indole-1-carboxylate FORMUL 1RA C23 H23 N3 O4 RESIDUE 1RB 37 CONECT N3 2 C2 C3A CONECT N1 3 C2 C7A C1' CONECT C2 3 N3 N1 H2 CONECT C7A 3 N1 C3A C7 CONECT C3A 3 N3 C7A C4 CONECT C4 3 C3A C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C7A C6 H7 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO23 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO22 CONECT C1' 4 N1 O4' C2' H1' CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO23 1 O3' CONECT H2' 1 C2' CONECT HO22 1 O2' CONECT H1' 1 C1' END HET 1RB 37 HETSYN 1RB ALPHA-RIBAZOLE-5'-PHOSPHATE DERIVATIVE HETNAM 1RB 1-ALPHA-D-RIBOFURANOSYL-BENZIMIAZOLE-5'-PHOSPHATE FORMUL 1RB C12 H15 N2 O7 P1 RESIDUE 1RC 42 CONECT N1 3 C7 C8 C9 CONECT C4 3 C5 C1 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C5 C7 C3 CONECT C7 4 N1 C6 H7 H7A CONECT C8 4 N1 C5 C16 H8 CONECT C10 3 C15 C9 C11 CONECT C13 3 C12 C14 O2 CONECT C15 3 C10 C14 O1 CONECT C17 4 N2 C18 H17 H17A CONECT C1 3 C4 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C6 C2 H3 CONECT C9 3 N1 C10 O3 CONECT C11 3 C10 C12 H11 CONECT C12 3 C13 C11 CL1 CONECT C14 3 C13 C15 H14 CONECT O1 2 C15 HO1 CONECT O2 2 C13 HO2 CONECT CL1 1 C12 CONECT O3 1 C9 CONECT C16 3 C8 N2 O4 CONECT N2 3 C17 C16 HN2 CONECT C18 4 C17 H18 H18A H18B CONECT O4 1 C16 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 END HET 1RC 42 HETSYN 1RC (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoli HETSYN 2 1RC ne-1-carboxamide HETNAM 1RC (1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl HETNAM 2 1RC -2,3-dihydro-1H-isoindole-1-carboxamide FORMUL 1RC C18 H17 Cl1 N2 O4 RESIDUE 1RD 71 CONECT O23 1 C22 CONECT C22 3 O23 O24 N21 CONECT O24 2 C22 C25 CONECT C25 4 O24 C26 H1 H2 CONECT C26 3 C25 S30 C27 CONECT S30 2 C26 C29 CONECT C29 3 S30 N28 H3 CONECT N28 2 C29 C27 CONECT C27 3 C26 N28 H4 CONECT N21 3 C22 C20 H5 CONECT C20 4 N21 C19 H6 H7 CONECT C19 4 C20 C18 H8 H9 CONECT C18 4 C19 C17 H10 H11 CONECT C17 4 C18 N16 H12 H13 CONECT N16 3 C17 C14 H14 CONECT C14 3 N16 O15 C13 CONECT O15 1 C14 CONECT C13 4 C14 C31 N12 H15 CONECT C31 4 C13 C33 C32 H16 CONECT C33 4 C31 H17 H18 H19 CONECT C32 4 C31 H20 H21 H22 CONECT N12 3 C13 C10 H23 CONECT C10 3 N12 O11 N08 CONECT O11 1 C10 CONECT N08 3 C10 C09 C07 CONECT C09 4 N08 H24 H25 H26 CONECT C07 4 N08 C06 H27 H28 CONECT C06 3 C07 N05 C34 CONECT N05 2 C06 C04 CONECT C34 3 C06 S35 H29 CONECT S35 2 C34 C04 CONECT C04 3 N05 S35 C02 CONECT C02 4 C04 C03 C01 H30 CONECT C03 4 C02 H31 H32 H33 CONECT C01 4 C02 H34 H35 H36 CONECT H1 1 C25 CONECT H2 1 C25 CONECT H3 1 C29 CONECT H4 1 C27 CONECT H5 1 N21 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C18 CONECT H11 1 C18 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 N16 CONECT H15 1 C13 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C32 CONECT H21 1 C32 CONECT H22 1 C32 CONECT H23 1 N12 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C09 CONECT H27 1 C07 CONECT H28 1 C07 CONECT H29 1 C34 CONECT H30 1 C02 CONECT H31 1 C03 CONECT H32 1 C03 CONECT H33 1 C03 CONECT H34 1 C01 CONECT H35 1 C01 CONECT H36 1 C01 END HET 1RD 71 HETNAM 1RD N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}c HETNAM 2 1RD arbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amin HETNAM 3 1RD o}butyl)-L-valinamide FORMUL 1RD C23 H36 N6 O4 S2 RESIDUE 1RE 62 CONECT CAC 4 CAY H1 H2 H3 CONECT CAY 4 CAC CAB CAF H4 CONECT CAB 4 CAY H5 H6 H7 CONECT CAF 4 CAY CAJ H8 H9 CONECT CAJ 4 CAF OAW H10 H11 CONECT OAW 2 CAJ CBE CONECT CBA 3 CAH CAI NAT CONECT CAH 3 CBA CAG H12 CONECT CAG 3 CAH CAZ H13 CONECT CAZ 3 CAG CBE CAE CONECT CBE 3 OAW CAZ CAI CONECT CAI 3 CBA CBE H14 CONECT CAE 2 CAZ NAD CONECT NAD 1 CAE CONECT NAT 3 CBA CBB H15 CONECT NAR 2 CBB CBD CONECT CBB 3 NAT NAR NAQ CONECT NAQ 2 CBB CBC CONECT CBC 3 NAQ NAS OAU CONECT NAS 2 CBC CBD CONECT CBD 3 NAR NAS OAX CONECT OAU 2 CBC CAA CONECT CAA 4 OAU H16 H17 H18 CONECT OAX 2 CBD CAM CONECT CAM 4 OAX CAP H19 H20 CONECT CAP 4 CAM NBF H21 H22 CONECT NBF 3 CAP CAO CAN CONECT CAO 4 NBF CAL H24 H25 CONECT CAL 4 CAO OAV H26 H27 CONECT OAV 2 CAL CAK CONECT CAK 4 OAV CAN H28 H29 CONECT CAN 4 NBF CAK H30 H31 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAY CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAF CONECT H9 1 CAF CONECT H10 1 CAJ CONECT H11 1 CAJ CONECT H12 1 CAH CONECT H13 1 CAG CONECT H14 1 CAI CONECT H15 1 NAT CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAP CONECT H22 1 CAP CONECT H24 1 CAO CONECT H25 1 CAO CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 CAK CONECT H29 1 CAK CONECT H30 1 CAN CONECT H31 1 CAN END HET 1RE 62 HETNAM 1RE 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazi HETNAM 2 1RE n-2-yl}amino)-2-(3-methylbutoxy)benzonitrile FORMUL 1RE C22 H30 N6 O4 RESIDUE 1RF 25 CONECT C1 4 C2 O1 H1 H2 CONECT C2 4 C1 O8 H3 H4 CONECT C3 4 C4 O8 H5 H6 CONECT C4 4 C3 O9 H7 H8 CONECT O9 2 C4 H9 CONECT O8 2 C2 C3 CONECT O1 2 C1 V2 CONECT O3 2 V2 H10 CONECT O4 2 V2 H11 CONECT V2 5 O1 O3 O4 O7 CONECT V2 5 O6 CONECT O7 2 V2 H12 CONECT O6 2 V2 H13 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 O9 CONECT H10 1 O3 CONECT H11 1 O4 CONECT H12 1 O7 CONECT H13 1 O6 END HET 1RF 25 HETNAM 1RF vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1 HETNAM 2 1RF :4:1) FORMUL 1RF C4 H13 O7 V RESIDUE 1RG 60 CONECT C 3 O CA NAX CONECT N 3 CA CD HN CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CD 4 N CG HD HDA CONECT CG 4 CB CD SAK HG CONECT CAA 3 CAB OAC HAA CONECT CAB 4 CAA CAD CAE HAB CONECT OAC 1 CAA CONECT CAD 4 CAB CAH NAJ HAD CONECT CAE 4 CAB CAF OAG HAE CONECT CAF 4 CAE HAF HAFA HAFB CONECT OAG 2 CAE HOAG CONECT CAH 4 CAD CAI CAS HAH CONECT CAI 3 CAH SAK CAL CONECT NAJ 3 CAD CAL HNAJ CONECT SAK 2 CG CAI CONECT CAL 3 CAI NAJ CAM CONECT CAM 3 CAL OAT OAU CONECT CAS 4 CAH HAS HASA HASB CONECT OAT 1 CAM CONECT OAU 2 CAM HOAU CONECT NAX 3 C CAY HNAX CONECT CAY 3 NAX CAZ CBD CONECT CAZ 3 CAY CBA HAZ CONECT CBA 3 CAZ CBB CBE CONECT CBB 3 CBA CBC HBB CONECT CBC 3 CBB CBD HBC CONECT CBD 3 CAY CBC HBD CONECT CBE 3 CBA OBF OBG CONECT OBF 2 CBE HOBF CONECT OBG 1 CBE CONECT HN 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HD 1 CD CONECT HDA 1 CD CONECT HG 1 CG CONECT HAA 1 CAA CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAFB 1 CAF CONECT HOAG 1 OAG CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HNAX 1 NAX CONECT HAZ 1 CAZ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HBD 1 CBD CONECT HOAU 1 OAU CONECT HOBF 1 OBF END HET 1RG 60 HETSYN 1RG ERTAPENEM, bound form PRE-ISOMERIZED HETNAM 1RG (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrro HETNAM 2 1RG lidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropy HETNAM 3 1RG l]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid FORMUL 1RG C22 H27 N3 O7 S RESIDUE 1RH 74 CONECT C28 4 O27 H1 H2 H3 CONECT O27 2 C28 C26 CONECT C26 3 O27 C25 C21 CONECT C25 3 C26 C24 H4 CONECT C24 3 C25 C23 H5 CONECT C23 3 C24 C37 C22 CONECT C37 3 C23 C38 H6 CONECT C38 3 C37 C39 H7 CONECT C39 3 C38 C40 H8 CONECT C40 3 C39 C22 H9 CONECT C22 3 C23 C40 C21 CONECT C21 3 C26 C22 C20 CONECT C20 4 C21 N11 H10 H11 CONECT N11 3 C20 C9 C12 CONECT C9 3 N11 O10 C7 CONECT O10 1 C9 CONECT C7 4 C9 C15 N6 H12 CONECT C15 4 C7 N14 H13 H14 CONECT N6 3 C7 C5 H15 CONECT C5 3 N6 O8 C3 CONECT O8 1 C5 CONECT C3 4 C5 C4 N2 H16 CONECT C4 4 C3 H17 H18 H19 CONECT N2 3 C3 C1 H20 CONECT C1 4 N2 H22 H23 H24 CONECT C12 3 N11 C16 C13 CONECT C16 3 C12 C18 H25 CONECT C18 3 C16 C17 H26 CONECT C17 3 C18 C19 H27 CONECT C19 3 C17 C13 H28 CONECT C13 3 C12 C19 N14 CONECT N14 3 C15 C13 C29 CONECT C29 3 N14 O30 C31 CONECT O30 1 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H29 CONECT C33 3 C32 C34 H30 CONECT C34 3 C33 N41 C35 CONECT N41 3 C34 H31 H32 CONECT C35 3 C34 C36 H33 CONECT C36 3 C31 C35 H34 CONECT H1 1 C28 CONECT H2 1 C28 CONECT H3 1 C28 CONECT H4 1 C25 CONECT H5 1 C24 CONECT H6 1 C37 CONECT H7 1 C38 CONECT H8 1 C39 CONECT H9 1 C40 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C7 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 N6 CONECT H16 1 C3 CONECT H17 1 C4 CONECT H18 1 C4 CONECT H19 1 C4 CONECT H20 1 N2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C16 CONECT H26 1 C18 CONECT H27 1 C17 CONECT H28 1 C19 CONECT H29 1 C32 CONECT H30 1 C33 CONECT H31 1 N41 CONECT H32 1 N41 CONECT H33 1 C35 CONECT H34 1 C36 END HET 1RH 74 HETNAM 1RH N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl HETNAM 2 1RH )methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin- HETNAM 3 1RH 3-yl}-N~2~-methyl-L-alaninamide FORMUL 1RH C32 H33 N5 O4 RESIDUE 1RI 46 CONECT N1 3 C1 N2 H1 CONECT N3 2 C20 C19 CONECT C4 3 C11 C3 O2 CONECT C5 3 C6 C10 O2 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C10 3 C5 C9 H5 CONECT C13 3 C12 C2 H6 CONECT C15 3 C14 C16 O3 CONECT C17 3 C16 C18 H7 CONECT C20 3 N3 C21 H8 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 N4 H10 CONECT C1 3 N1 C2 O1 CONECT C11 3 C4 C12 H11 CONECT C12 3 C13 C11 H12 CONECT C14 3 C15 N2 H13 CONECT C16 3 C15 C17 H14 CONECT C18 3 C17 O3 S1 CONECT C19 3 N3 N4 S1 CONECT C2 3 C13 C1 C3 CONECT C3 3 C4 C2 H15 CONECT C9 3 C8 C10 H16 CONECT N2 2 N1 C14 CONECT N4 2 C22 C19 CONECT O1 1 C1 CONECT O2 2 C4 C5 CONECT O3 2 C15 C18 CONECT S1 2 C18 C19 CONECT H1 1 N1 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C17 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C14 CONECT H14 1 C16 CONECT H15 1 C3 CONECT H16 1 C9 END HET 1RI 46 HETNAM 1RI 3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2 HETNAM 2 1RI -yl)methylideneamino]benzamide FORMUL 1RI C22 H16 N4 O3 S1 RESIDUE 1RJ 43 CONECT C1 3 C2 C21 C6 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 F25 CONECT C7 3 C8 C13 N12 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 N10 N20 CONECT C11 3 N10 N12 H2 CONECT C13 3 C7 C14 C17 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C16 H4 CONECT C16 3 C8 C15 H5 CONECT C21 4 C1 C22 N20 H6 CONECT C22 4 C21 N23 H7 H8 CONECT N23 3 C22 C24 H9 CONECT C24 4 N23 H11 H12 H13 CONECT C4 3 C3 C5 H14 CONECT C5 3 C4 C6 H15 CONECT C6 3 C1 C5 H16 CONECT N10 2 C9 C11 CONECT N12 2 C7 C11 CONECT C17 3 C13 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 H17 H18 CONECT N20 3 C9 C21 H19 CONECT F25 1 C3 CONECT H1 1 C2 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 N23 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C6 CONECT H17 1 N19 CONECT H18 1 N19 CONECT H19 1 N20 END HET 1RJ 43 HETNAM 1RJ 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino} HETNAM 2 1RJ quinazoline-8-carboxamide FORMUL 1RJ C18 H18 F N5 O RESIDUE 1RK 73 CONECT C29 4 O28 H1 H2 H3 CONECT O28 2 C29 C27 CONECT C27 3 O28 C30 C15 CONECT C30 3 C27 C31 H4 CONECT C31 3 C30 C32 H5 CONECT C32 3 C31 C34 C33 CONECT C34 3 C32 C35 H6 CONECT C35 3 C34 C38 C36 CONECT C38 3 C35 O40 O39 CONECT O40 1 C38 CONECT O39 2 C38 H7 CONECT C36 3 C35 C37 H8 CONECT C37 3 C36 C33 H9 CONECT C33 3 C32 C37 C15 CONECT C15 3 C27 C33 C14 CONECT C14 4 C15 N13 H10 H11 CONECT N13 3 C14 C16 C12 CONECT C16 3 N13 O17 C7 CONECT O17 1 C16 CONECT C12 3 N13 C21 C11 CONECT C21 3 C12 C19 H12 CONECT C19 3 C21 C20 H13 CONECT C20 3 C19 C18 H14 CONECT C18 3 C20 C11 H15 CONECT C11 3 C12 C18 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 C22 C26 C7 CONECT C22 4 C9 C23 H16 H17 CONECT C23 4 C22 O24 H18 H19 CONECT O24 2 C23 C25 CONECT C25 4 O24 C26 H20 H21 CONECT C26 4 C9 C25 H22 H23 CONECT C7 4 C16 C9 N6 H24 CONECT N6 3 C7 C5 H25 CONECT C5 3 N6 O8 C3 CONECT O8 1 C5 CONECT C3 4 C5 C4 N1 H26 CONECT C4 4 C3 H27 H28 H29 CONECT N1 3 C3 C2 H30 CONECT C2 4 N1 H32 H33 H34 CONECT H1 1 C29 CONECT H2 1 C29 CONECT H3 1 C29 CONECT H4 1 C30 CONECT H5 1 C31 CONECT H6 1 C34 CONECT H7 1 O39 CONECT H8 1 C36 CONECT H9 1 C37 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C21 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C18 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C7 CONECT H25 1 N6 CONECT H26 1 C3 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H30 1 N1 CONECT H32 1 C2 CONECT H33 1 C2 CONECT H34 1 C2 END HET 1RK 73 HETNAM 1RK 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2 HETNAM 2 1RK ',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4 HETNAM 3 1RK '-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid FORMUL 1RK C30 H33 N3 O7 RESIDUE 1RL 126 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 O01 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H131 H132 H133 CONECT C14 4 C7 H143 H141 H142 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 H191 CONECT C20 4 C19 C21 C31 H201 CONECT C21 4 C20 C22 O10 H211 CONECT C22 4 C21 C23 C32 H221 CONECT C23 4 C22 C24 O9 H231 CONECT C24 4 C23 C25 C33 H241 CONECT C25 4 C24 C26 O7 H251 CONECT C26 4 C25 C27 C34 H261 CONECT C27 4 C26 C28 O6 H271 CONECT C28 3 C27 C29 H281 CONECT C29 3 C28 O5 H291 CONECT C30 4 C16 H302 H303 H301 CONECT C31 4 C20 H313 H312 H311 CONECT C32 4 C22 H323 H321 H322 CONECT C33 4 C24 H331 H333 H332 CONECT C34 4 C26 H341 H343 H342 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H362 H361 H363 CONECT C37 4 O6 H373 H371 H372 CONECT N1 3 C2 C15 H11 CONECT O01 2 C3 C01 CONECT C01 3 O01 C02 C03 CONECT C02 3 C01 N3 C06 CONECT N3 2 C4 C02 CONECT O1 1 C1 CONECT O2 2 C8 H21 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 H91 CONECT O10 2 C21 H101 CONECT O11 1 C15 CONECT C03 3 C01 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 C06 H051 CONECT C06 3 C02 C05 O CONECT O 2 C06 C07 CONECT C07 4 O C08 H072 H071 CONECT C08 4 C07 N H081 H082 CONECT N 3 C08 C09 C39 CONECT C09 4 N C38 H092 H091 CONECT C38 4 C09 H382 H383 H381 CONECT C39 4 N C H391 H392 CONECT C 4 C39 HC2 HC1 HC3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H261 1 C26 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H291 1 C29 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H301 1 C30 CONECT H313 1 C31 CONECT H312 1 C31 CONECT H311 1 C31 CONECT H323 1 C32 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H331 1 C33 CONECT H333 1 C33 CONECT H332 1 C33 CONECT H341 1 C34 CONECT H343 1 C34 CONECT H342 1 C34 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H363 1 C36 CONECT H373 1 C37 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H11 1 N1 CONECT H21 1 O2 CONECT H91 1 O9 CONECT H101 1 O10 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H382 1 C38 CONECT H383 1 C38 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT HC2 1 C CONECT HC1 1 C CONECT HC3 1 C END HET 1RL 126 HETNAM 1RL Benzoxazinorifamycin-2b FORMUL 1RL C49 H61 N3 O13 RESIDUE 1RM 145 CONECT C1 3 C2 C9 O1 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 O01 CONECT C4 3 C3 C10 N3 CONECT C5 3 C6 C10 C11 CONECT C6 3 C5 C7 O3 CONECT C7 3 C6 C8 C14 CONECT C8 3 C7 C9 O2 CONECT C9 3 C1 C8 C10 CONECT C10 3 C4 C5 C9 CONECT C11 3 C5 C12 O4 CONECT C12 4 C11 C13 O3 O5 CONECT C13 4 C12 H01 H02 H03 CONECT C14 4 C7 H06 H04 H05 CONECT C15 3 C16 N1 O11 CONECT C16 3 C15 C17 C30 CONECT C17 3 C16 C18 H07 CONECT C18 3 C17 C19 H08 CONECT C19 3 C18 C20 H09 CONECT C20 4 C19 C21 C31 H10 CONECT C21 4 C20 C22 O10 H11 CONECT C22 4 C21 C23 C32 H12 CONECT C23 4 C22 C24 O9 H13 CONECT C24 4 C23 C25 C33 H14 CONECT C25 4 C24 C26 O7 H15 CONECT C26 4 C25 C27 C34 H16 CONECT C27 4 C26 C28 O6 H17 CONECT C28 3 C27 C29 H18 CONECT C29 3 C28 O5 H19 CONECT C30 4 C16 H20 H22 H21 CONECT C31 4 C20 H23 H24 H25 CONECT C32 4 C22 H28 H27 H26 CONECT C33 4 C24 H29 H30 H31 CONECT C34 4 C26 H34 H32 H33 CONECT C35 3 C36 O7 O8 CONECT C36 4 C35 H36 H35 H37 CONECT C37 4 O6 H40 H39 H38 CONECT N1 3 C2 C15 H41 CONECT O01 2 C3 C01 CONECT C01 3 O01 C02 C03 CONECT C02 3 C01 N3 C06 CONECT N3 2 C4 C02 CONECT O1 1 C1 CONECT O2 2 C8 H42 CONECT O3 2 C6 C12 CONECT O4 1 C11 CONECT O5 2 C12 C29 CONECT O6 2 C27 C37 CONECT O7 2 C25 C35 CONECT O8 1 C35 CONECT O9 2 C23 H43 CONECT O10 2 C21 H44 CONECT O11 1 C15 CONECT C03 3 C01 C04 H45 CONECT C04 3 C03 C05 H46 CONECT C05 3 C04 C06 H64 CONECT C06 3 C02 C05 O CONECT O 2 C06 C07 CONECT C07 4 O C08 H53 H54 CONECT C08 4 C07 C09 H48 H47 CONECT C09 4 C08 C38 H50 H49 CONECT C38 4 C09 N02 H52 H51 CONECT N01 3 C39 C41 C44 CONECT C39 4 N01 C40 H3 H56 CONECT C40 4 C39 N H57 H55 CONECT C41 4 N01 C42 H59 H58 CONECT C42 4 C41 N02 H61 H60 CONECT N02 3 C38 C42 C43 CONECT C43 4 N02 C44 H63 H62 CONECT C44 4 N01 C43 H2 H1 CONECT N03 2 C45 C CONECT C45 3 N03 C46 H65 CONECT C46 3 C45 N H66 CONECT N 3 C40 C46 C CONECT C 3 N03 N H CONECT H01 1 C13 CONECT H02 1 C13 CONECT H03 1 C13 CONECT H06 1 C14 CONECT H04 1 C14 CONECT H05 1 C14 CONECT H07 1 C17 CONECT H08 1 C18 CONECT H09 1 C19 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H22 1 C30 CONECT H21 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H28 1 C32 CONECT H27 1 C32 CONECT H26 1 C32 CONECT H29 1 C33 CONECT H30 1 C33 CONECT H31 1 C33 CONECT H34 1 C34 CONECT H32 1 C34 CONECT H33 1 C34 CONECT H36 1 C36 CONECT H35 1 C36 CONECT H37 1 C36 CONECT H40 1 C37 CONECT H39 1 C37 CONECT H38 1 C37 CONECT H41 1 N1 CONECT H42 1 O2 CONECT H43 1 O9 CONECT H44 1 O10 CONECT H45 1 C03 CONECT H46 1 C04 CONECT H64 1 C05 CONECT H53 1 C07 CONECT H54 1 C07 CONECT H48 1 C08 CONECT H47 1 C08 CONECT H50 1 C09 CONECT H49 1 C09 CONECT H52 1 C38 CONECT H51 1 C38 CONECT H3 1 C39 CONECT H56 1 C39 CONECT H57 1 C40 CONECT H55 1 C40 CONECT H59 1 C41 CONECT H58 1 C41 CONECT H61 1 C42 CONECT H60 1 C42 CONECT H63 1 C43 CONECT H62 1 C43 CONECT H2 1 C44 CONECT H1 1 C44 CONECT H65 1 C45 CONECT H66 1 C46 CONECT H 1 C END HET 1RM 145 HETNAM 1RM Benzoxazinorifamycin-2c FORMUL 1RM C56 H70 N6 O13 RESIDUE 1RN 43 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 S2 N3 CONECT S2 1 C2 CONECT N3 3 C2 C4 H16 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 C3 CONECT C6 3 N1 C5 H1 CONECT C1' 4 N1 C2' O4' H2 CONECT O2' 2 C2' H3 CONECT C2' 4 C1' O2' C3' H4 CONECT O3' 2 C3' H5 CONECT C3' 4 C2' O3' C4' H6 CONECT C4' 4 C3' O4' C5' H7 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H8 H9 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 2 P H10 CONECT OP2 1 P CONECT C3 3 C5 N2 H12 CONECT N2 2 C3 C7 CONECT C7 4 N2 C1 H13 H14 CONECT C1 3 C7 O2 O1 CONECT O2 1 C1 CONECT O1 2 C1 H15 CONECT H1 1 C6 CONECT H2 1 C1' CONECT H3 1 O2' CONECT H4 1 C2' CONECT H5 1 O3' CONECT H6 1 C3' CONECT H7 1 C4' CONECT H8 1 C5' CONECT H9 1 C5' CONECT H10 1 OP1 CONECT H12 1 C3 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 O1 CONECT H16 1 N3 CONECT OP3 2 P H18 CONECT H18 1 OP3 END HET 1RN 43 HETNAM 1RN (E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl) HETNAM 2 1RN -2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene} HETNAM 3 1RN glycine FORMUL 1RN C12 H16 N3 O10 P1 S1 RESIDUE 1RO 37 CONECT O1 1 C13 CONECT C13 3 O1 N2 C12 CONECT N2 2 C13 C15 CONECT C15 3 N2 N3 S1 CONECT N3 3 C15 C18 H1 CONECT C18 4 N3 C19 H2 H3 CONECT C19 3 C18 C23 S2 CONECT C23 3 C19 C22 H4 CONECT C22 3 C23 C21 H5 CONECT C21 3 C22 S2 H6 CONECT S2 2 C19 C21 CONECT S1 2 C15 C12 CONECT C12 3 C13 S1 C11 CONECT C11 3 C12 C1 H7 CONECT C1 3 C11 C6 C2 CONECT C6 3 C1 C5 H8 CONECT C5 3 C6 C4 H9 CONECT C4 3 C5 N1 C3 CONECT N1 2 C4 C9 CONECT C9 3 N1 C8 H10 CONECT C8 3 C9 C7 H11 CONECT C7 3 C8 C3 H12 CONECT C3 3 C4 C7 C2 CONECT C2 3 C1 C3 H13 CONECT H1 1 N3 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C23 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C11 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C9 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C2 END HET 1RO 37 HETNAM 1RO (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmeth HETNAM 2 1RO yl)amino]-1,3-thiazol-4(5H)-one FORMUL 1RO C18 H13 N3 O1 S2 RESIDUE 1RP 37 CONECT OAG 2 PAX H1 CONECT PAX 4 OAG OAH OAC O5' CONECT OAH 2 PAX H2 CONECT OAC 1 PAX CONECT O5' 2 PAX C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' O4' C3' H5 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H6 CONECT O3' 2 C3' H7 CONECT C2' 4 C3' O2' C1' H8 CONECT O2' 2 C2' H9 CONECT C1' 4 O4' C2' NAW H10 CONECT NAW 3 C1' CAQ CAJ CONECT CAQ 3 NAW OAD CAR CONECT OAD 1 CAQ CONECT CAJ 3 NAW CAP H11 CONECT CAP 3 CAJ FAI NAL CONECT FAI 1 CAP CONECT NAL 2 CAP CAR CONECT CAR 3 CAQ NAL CAO CONECT CAO 3 CAR OAB NAA CONECT OAB 1 CAO CONECT NAA 3 CAO H14 H15 CONECT H1 1 OAG CONECT H2 1 OAH CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 O3' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C1' CONECT H11 1 CAJ CONECT H14 1 NAA CONECT H15 1 NAA END HET 1RP 37 HETNAM 1RP 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3 HETNAM 2 1RP ,4-dihydropyrazine-2-carboxamide FORMUL 1RP C10 H13 F1 N3 O9 P1 RESIDUE 1RQ 66 CONECT C4 3 C5 N3 NBL CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAQ 4 CAR CBJ H3 H4 CONECT CAR 4 CAQ CBJ H5 H6 CONECT CBJ 4 CAQ CAR CAY H7 CONECT CAY 3 CBJ OAA NBK CONECT OAA 1 CAY CONECT NBK 3 CAY CAT CAS CONECT CAT 4 NBK CBI H8 H9 CONECT CAS 4 NBK CAO H10 H11 CONECT CAO 4 CAS CAP H12 H13 CONECT CAP 4 CAO CBI H14 H15 CONECT CBI 4 CAT CAP NAX H16 CONECT NAX 3 CBI C2 H17 CONECT C2 3 N1 N3 NAX CONECT NBL 3 C4 CBH CBD CONECT CBH 3 NBL CAN CBG CONECT CAN 3 CBH CAZ H18 CONECT CAZ 3 CAN OAB CAG CONECT OAB 2 CAZ H19 CONECT CAG 3 CAZ CAL H20 CONECT CAL 3 CAG CBG H21 CONECT CBG 3 CBH CAL NAW CONECT NAW 2 CBG CBD CONECT CBD 3 NBL NAW CBA CONECT CBA 3 CBD CAM CAH CONECT CAM 3 CBA CBF H22 CONECT CBF 3 CAM CAJ CBE CONECT CAJ 3 CBF CAD H23 CONECT CAD 3 CAJ CAC H24 CONECT CAC 3 CAD CAI H25 CONECT CAI 3 CAC CBE H26 CONECT CBE 3 CBF CAI CAK CONECT CAK 3 CBE CAH H27 CONECT CAH 3 CBA CAK H28 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 CAQ CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAR CONECT H7 1 CBJ CONECT H8 1 CAT CONECT H9 1 CAT CONECT H10 1 CAS CONECT H11 1 CAS CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CBI CONECT H17 1 NAX CONECT H18 1 CAN CONECT H19 1 OAB CONECT H20 1 CAG CONECT H21 1 CAL CONECT H22 1 CAM CONECT H23 1 CAJ CONECT H24 1 CAD CONECT H25 1 CAC CONECT H26 1 CAI CONECT H27 1 CAK CONECT H28 1 CAH END HET 1RQ 66 HETNAM 1RQ cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1 HETNAM 2 1RQ H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl HETNAM 3 1RQ ]methanone FORMUL 1RQ C30 H28 N6 O2 RESIDUE 1RR 97 CONECT C24 3 N30 O31 N21 CONECT N30 3 C24 C35 H27 CONECT O31 1 C24 CONECT C35 4 N30 C40 C41 C42 CONECT C40 4 C35 H31 H32 H33 CONECT C41 4 C35 H34 H35 H36 CONECT C42 4 C35 H37 H38 H39 CONECT N21 3 C24 C18 H19 CONECT C18 4 N21 C22 C16 H18 CONECT C22 4 C18 C25 C26 C27 CONECT C25 4 C22 H20 H21 H22 CONECT C26 4 C22 H7 H8 H9 CONECT C27 4 C22 H23 H24 H25 CONECT C16 3 C18 O19 N13 CONECT O19 1 C16 CONECT C7 3 C11 O12 N4 CONECT C15 4 C17 N13 H4 H5 CONECT C17 4 C15 C14 O20 H6 CONECT C28 3 C23 C32 C33 CONECT C11 4 C7 N13 C14 H15 CONECT O12 1 C7 CONECT N13 3 C16 C15 C11 CONECT C14 4 C17 C11 H16 H17 CONECT O20 2 C17 C23 CONECT C23 3 C28 O20 C29 CONECT C29 3 C23 C34 H26 CONECT C32 3 C28 N36 C37 CONECT C33 3 C28 C38 H28 CONECT C34 3 C29 N36 C39 CONECT N36 2 C32 C34 CONECT C37 3 C32 C43 H29 CONECT C38 3 C33 C43 H30 CONECT C39 3 C34 C44 C45 CONECT C43 3 C37 C38 O46 CONECT C44 3 C39 C47 H40 CONECT C45 3 C39 C48 H41 CONECT O46 2 C43 C49 CONECT C47 3 C44 C50 H42 CONECT C48 3 C45 C50 H43 CONECT C49 4 O46 H44 H45 H46 CONECT C50 3 C47 C48 H47 CONECT N4 3 C7 C1 H13 CONECT C1 4 N4 C2 C3 C5 CONECT C2 4 C1 C3 C6 H10 CONECT C3 4 C1 C2 H11 H12 CONECT C6 3 C2 C10 H1 CONECT C10 3 C6 H2 H3 CONECT C5 3 C1 O8 O9 CONECT O8 1 C5 CONECT O9 2 C5 H14 CONECT H27 1 N30 CONECT H31 1 C40 CONECT H32 1 C40 CONECT H33 1 C40 CONECT H34 1 C41 CONECT H35 1 C41 CONECT H36 1 C41 CONECT H37 1 C42 CONECT H38 1 C42 CONECT H39 1 C42 CONECT H19 1 N21 CONECT H18 1 C18 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H7 1 C26 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H23 1 C27 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C17 CONECT H15 1 C11 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H26 1 C29 CONECT H28 1 C33 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H40 1 C44 CONECT H41 1 C45 CONECT H42 1 C47 CONECT H43 1 C48 CONECT H44 1 C49 CONECT H45 1 C49 CONECT H46 1 C49 CONECT H47 1 C50 CONECT H13 1 N4 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H1 1 C6 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H14 1 O9 END HET 1RR 97 HETNAM 1RR N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S HETNAM 2 1RR )-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-pheny HETNAM 3 1RR lquinolin-4-yl)oxy]-L-prolinamide FORMUL 1RR C38 H47 N5 O7 RESIDUE 1RS 33 CONECT C2 3 N3 N10 H1 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 N19 CONECT C8 3 C7 C9 C17 CONECT C9 3 C4 C8 N10 CONECT N10 3 C2 C9 C11 CONECT C11 4 N10 C12 C16 H4 CONECT C12 4 C11 C13 H5 H6 CONECT C13 4 C12 N14 H7 H8 CONECT N14 3 C13 C15 H9 CONECT C15 4 N14 C16 H11 H12 CONECT C16 4 C11 C15 H13 H14 CONECT C17 3 C8 C18 H15 CONECT C18 3 C17 N19 H16 CONECT N19 3 C7 C18 H3 CONECT H1 1 C2 CONECT H2 1 C5 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H3 1 N19 END HET 1RS 33 HETNAM 1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3 HETNAM 2 1RS -b]pyridine FORMUL 1RS C13 H15 N5 RESIDUE 1RT 16 CONECT N1 3 C2 C6 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 C4 C6 C21 CONECT C6 3 N1 C5 H4 CONECT C21 3 C5 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 H5 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H4 1 C6 CONECT H5 1 O23 CONECT H6 1 N1 END HET 1RT 16 HETNAM 1RT 4-amino-2-oxo-1,2-dihydropyrimidine-5-carboxylic acid FORMUL 1RT C5 H5 N3 O3 RESIDUE 1RU 55 CONECT F12 1 C5 CONECT C5 3 F12 C6 C3 CONECT C6 3 C5 C4 H1 CONECT C4 3 C6 C2 H2 CONECT C2 3 C4 CL2 C1 CONECT CL2 1 C2 CONECT C3 3 C5 CL1 C1 CONECT CL1 1 C3 CONECT C1 3 C2 C3 C7 CONECT C7 4 C1 C8 O9 H3 CONECT C8 4 C7 H4 H5 H6 CONECT O9 2 C7 C13 CONECT C13 3 O9 C18 C14 CONECT C18 3 C13 O19 C17 CONECT O19 2 C18 C20 CONECT C20 3 O19 C21 H7 CONECT C21 3 C20 C17 C23 CONECT C17 3 C18 C21 C16 CONECT C16 3 C17 N15 H8 CONECT N15 2 C16 C14 CONECT C14 3 C13 N15 N22 CONECT N22 3 C14 H9 H10 CONECT C23 3 C21 C27 C24 CONECT C27 3 C23 N26 H11 CONECT N26 3 C27 N25 C28 CONECT N25 2 N26 C24 CONECT C24 3 C23 N25 H12 CONECT C28 4 N26 C33 C29 H13 CONECT C33 4 C28 C32 H14 H15 CONECT C32 4 C33 N31 H16 H17 CONECT N31 3 C32 C30 H18 CONECT C30 4 N31 C29 H20 H21 CONECT C29 4 C28 C30 H22 H23 CONECT H1 1 C6 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C20 CONECT H8 1 C16 CONECT H9 1 N22 CONECT H10 1 N22 CONECT H11 1 C27 CONECT H12 1 C24 CONECT H13 1 C28 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 N31 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C29 CONECT H23 1 C29 END HET 1RU 55 HETNAM 1RU 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(pi HETNAM 2 1RU peridin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amin HETNAM 3 1RU e FORMUL 1RU C23 H22 Cl2 F1 N5 O2 RESIDUE 1RV 27 CONECT N01 3 C01 H1 H2 CONECT C01 3 N01 O01 C02 CONECT O01 1 C01 CONECT C02 3 C01 C05 C03 CONECT C05 3 C02 N02 S02 CONECT N02 3 C05 C06 H3 CONECT C06 3 N02 O02 C07 CONECT O02 1 C06 CONECT C07 4 C06 S01 H4 H5 CONECT S01 2 C07 C08 CONECT C08 3 S01 N03 N05 CONECT N03 3 C08 N04 H6 CONECT N04 2 N03 C09 CONECT C09 3 N04 N05 H7 CONECT N05 2 C08 C09 CONECT S02 2 C05 C04 CONECT C04 3 S02 C03 H8 CONECT C03 3 C02 C04 H9 CONECT H1 1 N01 CONECT H2 1 N01 CONECT H3 1 N02 CONECT H4 1 C07 CONECT H5 1 C07 CONECT H6 1 N03 CONECT H7 1 C09 CONECT H8 1 C04 CONECT H9 1 C03 END HET 1RV 27 HETNAM 1RV 2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophe HETNAM 2 1RV ne-3-carboxamide FORMUL 1RV C9 H9 N5 O2 S2 RESIDUE 1RY 41 CONECT OAC 2 PAZ H1 CONECT PAZ 4 OAC OAF OAG OAQ CONECT OAF 2 PAZ H2 CONECT OAG 1 PAZ CONECT OAQ 2 PAZ PBB CONECT PBB 4 OAQ OAI OAE OAR CONECT OAI 2 PBB H3 CONECT OAE 1 PBB CONECT OAR 2 PBB PBA CONECT PBA 4 OAR OAH OAD OAO CONECT OAH 1 PBA CONECT OAD 2 PBA H4 CONECT OAO 2 PBA CAL CONECT CAL 4 OAO CAW H5 H6 CONECT CAW 4 CAL OAP SAS H7 CONECT OAP 2 CAW CAX CONECT SAS 2 CAW CAM CONECT CAM 4 SAS CAX H8 H9 CONECT CAX 4 OAP CAM NAY H10 CONECT NAY 3 CAX CAK CAV CONECT CAK 3 NAY CAU H11 CONECT CAU 3 CAK FAJ CAT CONECT FAJ 1 CAU CONECT CAV 3 NAY OAB NAN CONECT OAB 1 CAV CONECT NAN 2 CAV CAT CONECT CAT 3 CAU NAN NAA CONECT NAA 3 CAT H12 H13 CONECT H1 1 OAC CONECT H2 1 OAF CONECT H3 1 OAI CONECT H4 1 OAD CONECT H5 1 CAL CONECT H6 1 CAL CONECT H7 1 CAW CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAX CONECT H11 1 CAK CONECT H12 1 NAA CONECT H13 1 NAA END HET 1RY 41 HETNAM 1RY [[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrim HETNAM 2 1RY idin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phospho HETNAM 3 1RY ryl] phosphono hydrogen phosphate FORMUL 1RY C8 H13 F1 N3 O12 P3 S1 RESIDUE 1RZ 41 CONECT O3G 2 PG H1 CONECT PG 4 O3G O1G O3B O2C CONECT O1G 1 PG CONECT PB 4 O2B O1B O3A O3B CONECT O2B 1 PB CONECT O1B 2 PB H2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H3 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H4 H5 CONECT C4' 4 C5' O4' S3' H6 CONECT O4' 2 C4' C1' CONECT S3' 2 C4' C2' CONECT C2' 4 S3' C1' H7 H8 CONECT C1' 4 O4' C2' N1 H9 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H10 H11 CONECT C5 3 C4 C6 H12 CONECT C6 3 N1 C5 H13 CONECT O3B 2 PG PB CONECT O2C 2 PG H14 CONECT H1 1 O3G CONECT H2 1 O1B CONECT H3 1 O2A CONECT H4 1 C5' CONECT H5 1 C5' CONECT H6 1 C4' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 N4 CONECT H11 1 N4 CONECT H12 1 C5 CONECT H13 1 C6 CONECT H14 1 O2C END HET 1RZ 41 HETSYN 1RZ Lamivudine-5'-triphosphate; 3TC Triphosphate; [[(2R,5S) HETSYN 2 1RZ -5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathi HETSYN 3 1RZ olan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrog HETSYN 4 1RZ en phosphate HETNAM 1RZ Lamivudine Triphosphate FORMUL 1RZ C8 H14 N3 O12 P3 S1 RESIDUE 1S0 44 CONECT OAE 2 CAT H1 CONECT OAG 2 PAA PAB CONECT OAH 1 CAZ CONECT OAJ 2 PAA H2 CONECT OAK 2 PAB PAC CONECT OAL 2 PAB H3 CONECT OAO 1 PAC CONECT OAI 1 PAA CONECT PAA 4 OAG OAJ OAI OAF CONECT PAB 4 OAG OAK OAL OAM CONECT OAM 1 PAB CONECT PAC 4 OAK OAO OAP OAN CONECT OAP 2 PAC H4 CONECT OAN 2 PAC H5 CONECT OAF 2 PAA CAX CONECT CAX 4 OAF CAU H6 H7 CONECT CAU 4 CAX CAT OAD H8 CONECT CAT 4 OAE CAU CAV H9 CONECT CAV 4 CAT CAW H10 H11 CONECT CAW 4 CAV OAD NAQ H12 CONECT OAD 2 CAU CAW CONECT NAQ 3 CAW CAY CAZ CONECT CAY 3 NAQ CBA H13 CONECT CBA 3 CAY CBB H14 CONECT CBB 3 CBA NAS NAR CONECT NAS 3 CBB H15 H16 CONECT NAR 2 CBB CAZ CONECT CAZ 3 OAH NAQ NAR CONECT H1 1 OAE CONECT H2 1 OAJ CONECT H3 1 OAL CONECT H4 1 OAP CONECT H5 1 OAN CONECT H6 1 CAX CONECT H7 1 CAX CONECT H8 1 CAU CONECT H9 1 CAT CONECT H10 1 CAV CONECT H11 1 CAV CONECT H12 1 CAW CONECT H13 1 CAY CONECT H14 1 CBA CONECT H15 1 NAS CONECT H16 1 NAS END HET 1S0 44 HETNAM 1S0 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosph HETNAM 2 1S0 onooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentof HETNAM 3 1S0 uranosyl}pyrimidin-2(1H)-one FORMUL 1S0 C9 H16 N3 O13 P3 RESIDUE 1S1 38 CONECT C3 3 N1 N5 N2 CONECT C4 3 N6 N2 N8 CONECT C7 3 N13 N5 N6 CONECT N10 2 C12 C9 CONECT C12 3 N10 N11 H1 CONECT N13 3 C7 C14 H2 CONECT C15 4 C16 C18 C20 N1 CONECT C16 4 C15 C17 H3 H4 CONECT C17 4 C16 H5 H6 H7 CONECT C18 4 C15 C19 H8 H9 CONECT C19 4 C18 H10 H11 H12 CONECT N21 1 C20 CONECT C20 2 C15 N21 CONECT N1 3 C3 C15 H13 CONECT N5 2 C3 C7 CONECT C14 4 N13 H14 H15 H16 CONECT N6 2 C4 C7 CONECT N2 2 C3 C4 CONECT N8 3 C4 N11 C9 CONECT N11 2 C12 N8 CONECT C9 3 N10 N8 H17 CONECT H1 1 C12 CONECT H2 1 N13 CONECT H3 1 C16 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C17 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 N1 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C9 END HET 1S1 38 HETNAM 1S1 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1 HETNAM 2 1S1 ,3,5-triazin-2-yl]amino}butanenitrile FORMUL 1S1 C12 H17 N9 RESIDUE 1S2 38 CONECT C02 3 N01 N03 N22 CONECT C04 3 C05 C10 N03 CONECT C05 3 C04 C06 H1 CONECT C06 3 C05 N01 CL1 CONECT C08 3 C09 C19 N07 CONECT C09 3 C08 C10 C20 CONECT C10 3 C04 C09 N11 CONECT C12 3 C13 C17 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C14 C16 H5 CONECT C16 3 C15 C17 H6 CONECT C17 3 C12 C16 C20 CONECT C18 4 N07 H7 H8 H9 CONECT C19 4 C08 H10 H11 H12 CONECT C20 4 C09 C17 H13 H14 CONECT N01 2 C02 C06 CONECT N03 2 C02 C04 CONECT N07 3 C08 C18 N11 CONECT N11 2 C10 N07 CONECT N22 3 C02 H15 H16 CONECT CL1 1 C06 CONECT H1 1 C05 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C18 CONECT H8 1 C18 CONECT H9 1 C18 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N22 CONECT H16 1 N22 END HET 1S2 38 HETSYN 1S2 inhibitor TDI10229 HETNAM 1S2 4-chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-y HETNAM 2 1S2 l]pyrimidin-2-amine FORMUL 1S2 C16 H16 Cl1 N5 RESIDUE 1S3 26 CONECT C1 4 O1 O5 C2 H1 CONECT O1 2 C1 P CONECT P 4 O1 O2P O3P O2 CONECT O2P 2 P H2A CONECT O3P 1 P CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C1 C3 O2 H2 CONECT O2 2 P C2 CONECT H1 1 C1 CONECT H2A 1 O2P CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 END HET 1S3 26 HETSYN 1S3 Glucose1,2cyclic phosphate HETNAM 1S3 (2R,3aR,5R,6S,7S,7aR)-5-(hydroxymethyl)tetrahydro-3aH-[ HETNAM 2 1S3 1,3,2]dioxaphospholo[4,5-b]pyran-2,6,7-triol 2-oxide FORMUL 1S3 C6 H11 O8 P1 RESIDUE 1S4 34 CONECT N2 3 C2 HN21 HN22 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C2 C4 O3 H3 CONECT O3 2 C3 C7 CONECT C7 4 O3 C9 C8 H7 CONECT C9 4 C7 H91 H92 H93 CONECT C8 3 C7 O8 O9 CONECT O8 1 C8 CONECT HN21 1 N2 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT O9 2 C8 HO9 CONECT HO9 1 O9 CONECT HN22 1 N2 END HET 1S4 34 HETSYN 1S4 muramic acid; 2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy HETSYN 2 1S4 -alpha-D-glucopyranose HETNAM 1S4 alpha-muramic acid FORMUL 1S4 C9 H17 N1 O7 RESIDUE 1S5 49 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC CAH CONECT CAC 3 CAB OAD CAI CONECT OAD 2 CAC CAE CONECT CAE 3 OAD CAF CAJ CONECT CAF 3 CAE CAG CAK CONECT CAG 4 CAF HAG HAGA HAGB CONECT CAH 3 CAB CAL HAH CONECT CAI 3 CAC NAM HAI CONECT CAJ 3 CAE CAN HAJ CONECT CAK 3 CAF CAO HAK CONECT CAL 3 CAH NAM CAQ CONECT NAM 3 CAI CAL CAR CONECT CAN 3 CAJ CAO HAN CONECT CAO 3 CAK CAN NAP CONECT NAP 3 CAO HNAP HNAA CONECT CAQ 4 CAL CAS HAQ HAQA CONECT CAR 4 NAM HAR HARA HARB CONECT CAS 4 CAQ CAT HAS HASA CONECT CAT 4 CAS CAU HAT HATA CONECT CAU 4 CAT CAV HAU HAUA CONECT CAV 4 CAU CAW HAV HAVA CONECT CAW 4 CAV HAW HAWA HAWB CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAGB 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAN 1 CAN CONECT HNAP 1 NAP CONECT HNAA 1 NAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAWB 1 CAW END HET 1S5 49 HETNAM 1S5 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylp HETNAM 2 1S5 yridinium FORMUL 1S5 C19 H26 N2 O2 RESIDUE 1S6 49 CONECT C 3 CA OXT H1 CONECT N 3 CA CAU H2 CONECT CA 4 C N CB H3 CONECT CB 4 CA NAP SAR H4 CONECT CAA 4 CAV H5 H6 H7 CONECT CAB 4 CBC H8 H9 H10 CONECT CAC 4 CBC H11 H12 H13 CONECT OAE 1 CAT CONECT OAF 1 CAU CONECT OAH 2 CAT H14 CONECT CAI 3 CAJ CAK H15 CONECT CAJ 3 CAI CAL H16 CONECT CAK 3 CAI CAM H17 CONECT CAL 3 CAJ CAW H18 CONECT CAM 3 CAK CAW H19 CONECT NAN 2 OAQ CAX CONECT NAP 3 CB CBB H20 CONECT OAQ 2 NAN CAV CONECT SAR 2 CB CBC CONECT CAT 3 OAE OAH CBB CONECT CAU 3 N OAF CAY CONECT CAV 3 CAA OAQ CAY CONECT CAW 3 CAL CAM CAX CONECT CAX 3 NAN CAW CAY CONECT CAY 3 CAU CAV CAX CONECT CBB 4 NAP CAT CBC H22 CONECT CBC 4 CAB CAC SAR CBB CONECT OXT 1 C CONECT H1 1 C CONECT H2 1 N CONECT H3 1 CA CONECT H4 1 CB CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 OAH CONECT H15 1 CAI CONECT H16 1 CAJ CONECT H17 1 CAK CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 NAP CONECT H22 1 CBB END HET 1S6 49 HETSYN 1S6 Oxacillin, bound form HETNAM 1S6 (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2 HETNAM 2 1S6 -oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidi HETNAM 3 1S6 ne-4-carb oxylic acid FORMUL 1S6 C19 H21 N3 O5 S RESIDUE 1S7 40 CONECT C 4 O H HA HB CONECT N 3 C1 C2 HN CONECT O 2 C C1 CONECT S 2 C4 C7 CONECT C1 4 N O C8 C14 CONECT O1 1 C2 CONECT S1 2 C8 C9 CONECT C2 3 N O1 C3 CONECT N2 2 C8 C13 CONECT C3 4 C2 C4 H3 H3A CONECT C4 3 S C3 C5 CONECT O4 1 C14 CONECT C5 3 C4 C6 H5 CONECT O5 1 C15 CONECT C6 3 C5 C7 H6 CONECT O6 2 C15 HO6 CONECT C7 3 S C6 H7 CONECT C8 4 C1 S1 N2 H8 CONECT C9 4 S1 C10 H9 H9A CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 H11 H11A CONECT C13 3 N2 C10 C15 CONECT C14 3 C1 O4 H14 CONECT C15 3 O5 O6 C13 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H14 1 C14 END HET 1S7 40 HETSYN 1S7 Cefoxitin, bound form HETNAM 1S7 (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)am HETNAM 2 1S7 ino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4- HETNAM 3 1S7 carboxylic acid FORMUL 1S7 C15 H16 N2 O5 S2 RESIDUE 1S8 60 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C13 CONECT C6 3 C5 C7 N10 CONECT C7 3 C6 C8 H5 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 H6 CONECT N10 2 C6 C11 CONECT C11 3 N10 N12 C30 CONECT N12 2 C11 C13 CONECT C13 3 C5 N12 N14 CONECT N14 3 C13 C15 H7 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H10 CONECT C20 3 C15 C19 H11 CONECT N21 3 C18 C22 H12 CONECT C22 3 N21 O23 C24 CONECT O23 1 C22 CONECT C24 3 C22 C25 C29 CONECT C25 3 C24 C26 H13 CONECT C26 3 C25 C27 H14 CONECT C27 3 C26 C28 H15 CONECT C28 3 C27 C29 H16 CONECT C29 3 C24 C28 H17 CONECT C30 4 C11 C31 H18 H19 CONECT C31 3 C30 C32 C36 CONECT C32 3 C31 C33 H20 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C35 H22 CONECT C35 3 C34 C36 H23 CONECT C36 3 C31 C35 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C7 CONECT H6 1 O9 CONECT H7 1 N14 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 N21 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C29 CONECT H18 1 C30 CONECT H19 1 C30 CONECT H20 1 C32 CONECT H21 1 C33 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C36 END HET 1S8 60 HETNAM 1S8 N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amin HETNAM 2 1S8 o]phenyl}benzamide FORMUL 1S8 C29 H24 N4 O3 RESIDUE 1S9 53 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C17 CONECT C6 3 C5 C7 N14 CONECT C7 3 C6 C8 H5 CONECT C8 3 C3 C7 O9 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 H6 H7 CONECT C11 3 C10 O12 O13 CONECT O12 2 C11 H8 CONECT O13 1 C11 CONECT N14 2 C6 C15 CONECT C15 3 N14 N16 H9 CONECT N16 2 C15 C17 CONECT C17 3 C5 N16 N18 CONECT N18 3 C17 C19 H10 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 N25 CONECT C23 3 C22 C24 H13 CONECT C24 3 C19 C23 H14 CONECT N25 3 C22 C26 H15 CONECT C26 3 N25 O27 C28 CONECT O27 1 C26 CONECT C28 3 C26 C29 C33 CONECT C29 3 C28 C30 H16 CONECT C30 3 C29 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 C33 H19 CONECT C33 3 C28 C32 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C7 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 O12 CONECT H9 1 C15 CONECT H10 1 N18 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 N25 CONECT H16 1 C29 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C32 CONECT H20 1 C33 END HET 1S9 53 HETNAM 1S9 [(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin HETNAM 2 1S9 -7-yl)oxy]acetic acid FORMUL 1S9 C24 H20 N4 O5 RESIDUE 1SA 14 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 HN11 HN12 CONECT N2 2 N3 C1 CONECT N3 2 N2 C2 CONECT S2 2 C1 C2 CONECT C1 3 S1 N2 S2 CONECT C2 3 N3 S2 N4 CONECT N4 3 C2 HN41 HN42 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 1SA 14 HETNAM 1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1SA C2 H4 N4 O2 S2 RESIDUE 1SB 37 CONECT C1 3 C2 C6 C11 CONECT N1 3 N2 C3 HN1 CONECT O1 1 C3 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 N1 C4 CONECT O2 2 C9 C10 CONECT C3 3 N1 O1 C2 CONECT O3 2 C14 HO3 CONECT C4 3 N2 C5 H4 CONECT C5 3 C4 C12 C16 CONECT C6 3 C1 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 O2 C8 C11 CONECT C10 4 O2 H10 H10A H10B CONECT C11 3 C1 C9 H11 CONECT C12 3 C5 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 O3 C13 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C5 C15 H16 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 END HET 1SB 37 HETNAM 1SB N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphen HETNAM 2 1SB yl)acetohydrazide FORMUL 1SB C16 H16 N2 O3 RESIDUE 1SC 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O5' S CONECT O1P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 HN41 HN42 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT S 2 P HS CONECT HO3P 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HS 1 S END HET 1SC 35 HETNAM 1SC 5'-O-THIOPHOSPHONOCYTIDINE FORMUL 1SC C9 H14 N3 O7 P1 S1 RESIDUE 1SD 28 CONECT O2 2 C2 HO2 CONECT C2 4 O2 C3 C1 H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT O5 2 C5 C1 CONECT C1 4 C2 O5 SAI H1 CONECT SAI 4 C1 OAM OAE NAJ CONECT OAM 1 SAI CONECT OAE 1 SAI CONECT NAJ 3 SAI HNAJ HNAA CONECT HO2 1 O2 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H1 1 C1 CONECT HNAJ 1 NAJ CONECT HNAA 1 NAJ END HET 1SD 28 HETSYN 1SD (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan HETSYN 2 1SD e-2-sulfonamide; (1S)-D-Galactopyranosylsulfonamide HETNAM 1SD (1S)-1,5-anhydro-1-sulfamoyl-D-galactitol FORMUL 1SD C6 H13 N1 O7 S1 RESIDUE 1SE 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C7 CONECT C6 3 C1 C5 H4 CONECT C7 3 C5 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H5 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT N16 3 C13 C17 H10 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 3 C17 C20 C24 CONECT C20 3 C19 C21 H11 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 O28 CONECT C23 3 C22 C24 N25 CONECT C24 3 C19 C23 H13 CONECT N25 3 C23 O26 O27 CONECT O26 1 N25 CONECT O27 1 N25 CONECT O28 2 C22 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 N9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C24 CONECT H14 1 O28 END HET 1SE 42 HETNAM 1SE N-{4-[(4-hydroxy-3-nitrobenzoyl)amino]phenyl}pyridine-2 HETNAM 2 1SE -carboxamide FORMUL 1SE C19 H14 N4 O5 RESIDUE 1SF 26 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N10 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H4 CONECT N7 3 C5 O8 O9 CONECT O8 1 N7 CONECT O9 1 N7 CONECT N10 3 C3 C11 C16 CONECT C11 4 N10 C12 H5 H6 CONECT C12 4 C11 C13 H7 H8 CONECT C13 3 C12 O14 N15 CONECT O14 1 C13 CONECT N15 3 C13 C16 H9 CONECT C16 3 N10 N15 O17 CONECT O17 1 C16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N15 END HET 1SF 26 HETNAM 1SF 1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione FORMUL 1SF C10 H9 N3 O4 RESIDUE 1SG 53 CONECT C1 4 O2 H1 H2 H3 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C27 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H6 CONECT C9 3 C7 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 C12 H7 CONECT C12 3 N11 C13 C17 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 N18 CONECT C16 3 C15 C17 H10 CONECT C17 3 C12 C16 H11 CONECT N18 3 C15 C19 H12 CONECT C19 3 N18 O20 C21 CONECT O20 1 C19 CONECT C21 3 C19 C22 N26 CONECT C22 3 C21 C23 H13 CONECT C23 3 C22 C24 H14 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 N26 H16 CONECT N26 2 C21 C25 CONECT C27 3 C5 C28 C33 CONECT C28 3 C27 N29 H17 CONECT N29 3 C28 C30 H18 CONECT C30 3 N29 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H19 CONECT C33 3 C27 N32 O34 CONECT O34 1 C33 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 N11 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 C17 CONECT H12 1 N18 CONECT H13 1 C22 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C28 CONECT H18 1 N29 CONECT H19 1 N32 END HET 1SG 53 HETNAM 1SG N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5 HETNAM 2 1SG -methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide FORMUL 1SG C24 H19 N5 O5 RESIDUE 1SH 19 CONECT O4 2 P1 H1 CONECT P1 4 O4 O1 O3 O2 CONECT O1 1 P1 CONECT O3 2 P1 H2 CONECT O2 2 P1 C1 CONECT C1 4 O2 C2 H3 H4 CONECT C2 4 C1 N1 H5 H6 CONECT N1 3 C2 C3 H7 CONECT C3 4 N1 H9 H10 H11 CONECT H1 1 O4 CONECT H2 1 O3 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 N1 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C3 END HET 1SH 19 HETNAM 1SH 2-(methylamino)ethyl dihydrogen phosphate FORMUL 1SH C3 H10 N1 O4 P1 RESIDUE 1SI 36 CONECT N1 3 C1 N2 H1 CONECT N3 2 C13 C14 CONECT C4 3 C5 C3 F1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C7 3 C6 C2 H4 CONECT C8 3 C9 N2 H5 CONECT C10 3 C11 C9 H6 CONECT C13 3 N3 C17 S1 CONECT C15 3 C14 C16 H7 CONECT C17 3 C13 C16 H8 CONECT C1 3 N1 C2 O1 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 O2 S1 CONECT C14 3 N3 C15 H10 CONECT C16 3 C15 C17 H11 CONECT C2 3 C7 C1 C3 CONECT C3 3 C4 C2 H12 CONECT C9 3 C8 C10 O2 CONECT F1 1 C4 CONECT N2 2 N1 C8 CONECT O1 1 C1 CONECT O2 2 C12 C9 CONECT S1 2 C13 C12 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 C11 CONECT H10 1 C14 CONECT H11 1 C16 CONECT H12 1 C3 END HET 1SI 36 HETNAM 1SI 3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2 HETNAM 2 1SI -yl)methylideneamino]benzamide FORMUL 1SI C17 H12 F1 N3 O2 S1 RESIDUE 1SJ 49 CONECT CAA 4 CAJ H1 H2 H3 CONECT CAJ 4 CAA CAT H4 H5 CONECT CAT 4 CAJ CAK OAO H6 CONECT CAK 4 CAT CAB H7 H8 CONECT CAB 4 CAK H9 H10 H11 CONECT OAO 2 CAT CAV CONECT CAV 4 OAO CAL CAW H12 CONECT CAL 4 CAV CAS H13 H14 CONECT CAS 3 CAL CAR CAI CONECT CAR 3 CAS OAH OAG CONECT OAH 2 CAR H16 CONECT OAG 1 CAR CONECT CAI 3 CAS CAU H17 CONECT CAU 4 CAI NAM CAW H19 CONECT NAM 3 CAU CAQ H20 CONECT CAQ 3 NAM NAE NAD CONECT NAE 2 CAQ H21 CONECT NAD 3 CAQ H22 H23 CONECT CAW 4 CAV CAU NAN H24 CONECT NAN 3 CAW CAP H25 CONECT CAP 3 NAN OAF CAC CONECT OAF 1 CAP CONECT CAC 4 CAP H26 H27 H28 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAT CONECT H7 1 CAK CONECT H8 1 CAK CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAV CONECT H13 1 CAL CONECT H14 1 CAL CONECT H16 1 OAH CONECT H17 1 CAI CONECT H19 1 CAU CONECT H20 1 NAM CONECT H21 1 NAE CONECT H22 1 NAD CONECT H23 1 NAD CONECT H24 1 CAW CONECT H25 1 NAN CONECT H26 1 CAC CONECT H27 1 CAC CONECT H28 1 CAC END HET 1SJ 49 HETNAM 1SJ (3S,4R,5R)-4-(acetylamino)-3-carbamimidamido-5-(pentan- HETNAM 2 1SJ 3-yloxy)cyclohex-1-ene-1-carboxylic acid FORMUL 1SJ C15 H26 N4 O4 RESIDUE 1SK 50 CONECT N1 2 C4 C2 CONECT N3 2 C6 C2 CONECT C4 3 N1 C5 N14 CONECT C5 3 C4 C6 C10 CONECT C6 3 N3 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H1 CONECT C10 3 C5 C9 H2 CONECT C15 4 C22 C16 N14 H3 CONECT C17 3 C18 C16 H4 CONECT C20 3 C21 C19 H5 CONECT C21 3 C20 C16 H6 CONECT C22 4 C15 N23 H7 H8 CONECT C24 4 N23 C25 H9 H10 CONECT C26 4 N23 C25 H11 H12 CONECT F31 1 C27 CONECT C27 4 F31 F29 F30 C18 CONECT F29 1 C27 CONECT F30 1 C27 CONECT C18 3 C17 C27 C19 CONECT C19 3 C20 C18 CL28 CONECT CL28 1 C19 CONECT C16 3 C15 C17 C21 CONECT N23 3 C22 C24 C26 CONECT C25 4 C24 C26 H14 H15 CONECT N14 3 C4 C15 H16 CONECT C9 3 C8 C10 H17 CONECT C11 3 C7 N13 O12 CONECT N13 3 C11 H18 H19 CONECT O12 1 C11 CONECT C2 3 N1 N3 H20 CONECT H1 1 C8 CONECT H2 1 C10 CONECT H3 1 C15 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 N14 CONECT H17 1 C9 CONECT H18 1 N13 CONECT H19 1 N13 CONECT H20 1 C2 END HET 1SK 50 HETNAM 1SK 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluorometh HETNAM 2 1SK yl)phenyl]ethyl}amino)quinazoline-8-carboxamide FORMUL 1SK C21 H19 Cl F3 N5 O RESIDUE 1SL 58 CONECT CAA 4 CAK H1 H2 H3 CONECT CAK 4 CAA CAX H4 H5 CONECT CAX 4 CAK CAL OAS H6 CONECT CAL 4 CAX CAB H7 H8 CONECT CAB 4 CAL H9 H10 H11 CONECT OAS 2 CAX CAZ CONECT CAZ 4 OAS CBA CAO H12 CONECT CBA 4 CAZ NAR CAY H13 CONECT NAR 3 CBA CAT H14 CONECT CAT 3 NAR CAC OAD CONECT CAC 4 CAT H15 H16 H17 CONECT OAD 1 CAT CONECT CAO 4 CAZ CAV H18 H19 CONECT CAV 3 CAO CAU CAH CONECT CAU 3 CAV OAG OAE CONECT OAG 2 CAU H21 CONECT OAE 1 CAU CONECT CAH 3 CAV CAY H22 CONECT CAY 4 CBA CAH NBB H24 CONECT NBB 3 CAY CAI NAQ CONECT CAI 3 NBB CAW H25 CONECT NAQ 2 NBB NAP CONECT NAP 2 NAQ CAW CONECT CAW 3 CAI NAP CAN CONECT CAN 4 CAW CAM H26 H27 CONECT CAM 4 CAN CAJ H28 H29 CONECT CAJ 4 CAM OAF H30 H31 CONECT OAF 2 CAJ H32 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAX CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAZ CONECT H13 1 CBA CONECT H14 1 NAR CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAC CONECT H18 1 CAO CONECT H19 1 CAO CONECT H21 1 OAG CONECT H22 1 CAH CONECT H24 1 CAY CONECT H25 1 CAI CONECT H26 1 CAN CONECT H27 1 CAN CONECT H28 1 CAM CONECT H29 1 CAM CONECT H30 1 CAJ CONECT H31 1 CAJ CONECT H32 1 OAF END HET 1SL 58 HETNAM 1SL (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1, HETNAM 2 1SL 2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-ca HETNAM 3 1SL rboxylic acid FORMUL 1SL C19 H30 N4 O5 RESIDUE 1SM 41 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 N10 O9 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C5' C7' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' N3' C8' CONECT N3' 2 C2' C4' CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT C8' 4 C4' H8'1 H8'2 H8'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT H5' 1 C5' CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H8'1 1 C8' CONECT H8'2 1 C8' CONECT H8'3 1 C8' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1SM 41 HETSYN 1SM SULFOMETURON METHYL HETNAM 1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]CARBONYL HETNAM 2 1SM }AMINO)SULFONYL]BENZOATE FORMUL 1SM C15 H16 N4 O5 S1 RESIDUE 1SN 58 CONECT CAB 4 CAL H1 H2 H3 CONECT CAL 4 CAB CAX H4 H5 CONECT CAX 4 CAL CAM OAR H6 CONECT CAM 4 CAX CAC H7 H8 CONECT CAC 4 CAM H9 H10 H11 CONECT OAR 2 CAX CAZ CONECT CAZ 4 OAR CBA CAN H12 CONECT CBA 4 CAZ NAQ CAY H13 CONECT NAQ 3 CBA CAS H14 CONECT CAS 3 NAQ CAD OAE CONECT CAD 4 CAS H15 H16 H17 CONECT OAE 1 CAS CONECT CAN 4 CAZ CAU H18 H19 CONECT CAU 3 CAN CAT CAI CONECT CAT 3 CAU OAG OAF CONECT OAG 1 CAT CONECT OAF 2 CAT H21 CONECT CAI 3 CAU CAY H22 CONECT CAY 4 CBA CAI NBB H24 CONECT NBB 3 CAY CAJ NAP CONECT CAJ 3 NBB CAV H25 CONECT NAP 2 NBB NAO CONECT NAO 2 NAP CAV CONECT CAV 3 CAJ NAO CAW CONECT CAW 4 CAV CAK OAH H26 CONECT CAK 4 CAW CAA H27 H28 CONECT CAA 4 CAK H29 H30 H31 CONECT OAH 2 CAW H32 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAL CONECT H5 1 CAL CONECT H6 1 CAX CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAZ CONECT H13 1 CBA CONECT H14 1 NAQ CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAN CONECT H19 1 CAN CONECT H21 1 OAF CONECT H22 1 CAI CONECT H24 1 CAY CONECT H25 1 CAJ CONECT H26 1 CAW CONECT H27 1 CAK CONECT H28 1 CAK CONECT H29 1 CAA CONECT H30 1 CAA CONECT H31 1 CAA CONECT H32 1 OAH END HET 1SN 58 HETNAM 1SN (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-hydroxypropyl]- HETNAM 2 1SN 1H-1,2,3-triazol-1-yl}-5-(pentan-3-yloxy)cyclohex-1-ene HETNAM 3 1SN -1-carboxylic acid FORMUL 1SN C19 H30 N4 O5 RESIDUE 1SO 58 CONECT CAD 4 CBB H1 H2 H3 CONECT CBB 4 CAD CAE OAI CAV CONECT CAE 4 CBB H4 H5 H6 CONECT OAI 2 CBB H7 CONECT CAV 3 CBB CAK NAO CONECT CAK 3 CAV NBA H8 CONECT NAO 2 CAV NAP CONECT NAP 2 NAO NBA CONECT NBA 3 CAK NAP CAX CONECT CAX 4 NBA CAZ CAJ H9 CONECT CAZ 4 CAX NAQ CAY H10 CONECT NAQ 3 CAZ CAS H11 CONECT CAS 3 NAQ OAF CAC CONECT OAF 1 CAS CONECT CAC 4 CAS H12 H13 H14 CONECT CAJ 3 CAX CAU H15 CONECT CAU 3 CAJ CAT CAN CONECT CAT 3 CAU OAH OAG CONECT OAH 1 CAT CONECT OAG 2 CAT H17 CONECT CAN 4 CAU CAY H18 H16 CONECT CAY 4 CAZ CAN OAR H19 CONECT OAR 2 CAY CAW CONECT CAW 4 OAR CAM CAL H20 CONECT CAM 4 CAW CAB H21 H22 CONECT CAB 4 CAM H23 H24 H25 CONECT CAL 4 CAW CAA H26 H27 CONECT CAA 4 CAL H28 H29 H30 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 OAI CONECT H8 1 CAK CONECT H9 1 CAX CONECT H10 1 CAZ CONECT H11 1 NAQ CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAC CONECT H15 1 CAJ CONECT H17 1 OAG CONECT H18 1 CAN CONECT H19 1 CAY CONECT H20 1 CAW CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 CAB CONECT H24 1 CAB CONECT H25 1 CAB CONECT H26 1 CAL CONECT H27 1 CAL CONECT H28 1 CAA CONECT H29 1 CAA CONECT H30 1 CAA CONECT H16 1 CAN END HET 1SO 58 HETNAM 1SO (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)- HETNAM 2 1SO 1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene HETNAM 3 1SO -1-carboxylic acid FORMUL 1SO C19 H30 N4 O5 RESIDUE 1SP 19 CONECT C3 4 C4 C2 H31C H32C CONECT O2 2 C2 H2 CONECT C4 4 C3 C5 H41C H42C CONECT C1 4 O1 C2 H11C H12C CONECT O1 2 C1 H1 CONECT C5 4 C4 H51C H52C H53C CONECT C2 4 C3 O2 C1 HA CONECT H2 1 O2 CONECT HA 1 C2 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H51C 1 C5 CONECT H52C 1 C5 CONECT H53C 1 C5 CONECT H1 1 O1 END HET 1SP 19 HETNAM 1SP (2S)-pentane-1,2-diol FORMUL 1SP C5 H12 O2 RESIDUE 1SQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 N3 C11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C2 C6 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 1SQ 19 HETSYN 1SQ 1-AMINO-ISOQUINOLINE HETNAM 1SQ ISOQUINOLIN-1-AMINE FORMUL 1SQ C9 H8 N2 RESIDUE 1SS 41 CONECT C1 4 C2 N1 H1 H2 CONECT C2 4 C1 C3 H3 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 4 C3 C5 C6 C11 CONECT C5 4 C4 C9 N1 H7 CONECT C6 4 C4 C7 H8 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 C9 C12 H12 CONECT C9 4 C5 C8 H13 H14 CONECT C10 4 N1 H15 H16 H17 CONECT C11 4 C4 H18 H19 H20 CONECT C12 3 C8 C13 C14 CONECT C13 4 C12 H21 H22 H23 CONECT C14 3 C12 H24 H25 CONECT N1 4 C1 C5 C10 H26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C13 CONECT H22 1 C13 CONECT H23 1 C13 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 N1 END HET 1SS 41 HETNAM 1SS (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahyd HETNAM 2 1SS roquinolinium FORMUL 1SS C14 H26 N1 1+ RESIDUE 1ST 60 CONECT C1 3 C2 C23 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C23 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C8 C22 CONECT C8 3 C7 N9 C16 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O36 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 C16 CONECT C16 3 C8 C15 C17 CONECT C17 3 C16 C18 C21 CONECT C18 3 C17 N19 O30 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H20 CONECT C21 3 C17 C20 C22 CONECT C22 3 C7 C21 C23 CONECT C23 3 C1 C5 C22 CONECT C24 4 N6 C25 O29 C35 CONECT C25 4 C24 C26 O33 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 N9 C27 O29 H28 CONECT O29 2 C24 C28 CONECT O30 1 C18 CONECT N31 3 C26 C32 HN31 CONECT C32 4 N31 H321 H322 H323 CONECT O33 2 C25 C34 CONECT C34 4 O33 H341 H342 H343 CONECT C35 4 C24 H351 H352 H353 CONECT O36 2 C13 HO36 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT HN31 1 N31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT HO36 1 O36 END HET 1ST 60 HETSYN 1ST 3-HYDROXYSTAUROSPORINE HETNAM 1ST (5S,6R,7R,9R)-12-HYDROXY-6-METHOXY-5-METHYL-7-(METHYLAM HETNAM 2 1ST INO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B,9A,15-TRIAZ HETNAM 3 1ST ADIBENZO[ B,H]CYCLONONA[1,2,3,4-JKL]CYCLOPENTA[E]-AS-IN HETNAM 4 1ST DACEN-14-ONE FORMUL 1ST C28 H24 N4 O4 RESIDUE 1SU 57 CONECT C4 3 C13 C2 H1 CONECT C5 3 C6 C14 H2 CONECT C6 3 C5 C17 H3 CONECT C7 3 C8 C16 H4 CONECT C8 3 C7 C18 H5 CONECT C10 3 C15 C16 H6 CONECT C13 3 C4 C9 C27 CONECT C15 3 C10 C18 N30 CONECT C17 3 C6 C11 O34 CONECT C20 3 N29 N31 S39 CONECT C21 3 C25 N31 O32 CONECT C22 3 C26 N30 O33 CONECT C24 4 C23 C25 H7 H8 CONECT C26 4 C22 C12 H9 H10 CONECT C1 2 C11 N28 CONECT C2 3 C4 C3 H11 CONECT C3 3 C2 C12 H12 CONECT C9 3 C13 C12 H13 CONECT C11 3 C17 C1 C19 CONECT C12 3 C26 C3 C9 CONECT C14 3 C5 C19 N29 CONECT C16 3 C7 C10 O34 CONECT C18 3 C8 C15 F35 CONECT C19 3 C11 C14 S39 CONECT C23 4 C24 C25 H14 H15 CONECT C25 4 C21 C24 C23 H16 CONECT C27 4 C13 F36 F37 F38 CONECT N28 1 C1 CONECT N29 2 C20 C14 CONECT N30 3 C15 C22 H17 CONECT N31 3 C20 C21 H18 CONECT O32 1 C21 CONECT O33 1 C22 CONECT O34 2 C17 C16 CONECT F35 1 C18 CONECT F36 1 C27 CONECT F37 1 C27 CONECT F38 1 C27 CONECT S39 2 C20 C19 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C24 CONECT H8 1 C24 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C9 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 N30 CONECT H18 1 N31 END HET 1SU 57 HETNAM 1SU N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]a HETNAM 2 1SU cetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropane HETNAM 3 1SU carboxamide FORMUL 1SU C27 H18 F4 N4 O3 S1 RESIDUE 1SV 36 CONECT C2 4 C1 C3 H1 H2 CONECT C1 4 C2 N1 H3 H4 CONECT N1 3 C1 C9 H22 CONECT C9 3 N1 C4 C8 CONECT C4 4 C9 C3 C5 C10 CONECT C3 4 C2 C4 H5 H6 CONECT C8 4 C9 C7 H7 H8 CONECT C7 4 C8 C6 C11 H9 CONECT C6 4 C7 C5 H10 H11 CONECT C5 4 C4 C6 H12 H13 CONECT C10 4 C4 H14 H15 H16 CONECT C11 3 C7 C12 C13 CONECT C12 4 C11 H17 H18 H19 CONECT C13 3 C11 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C13 CONECT H22 1 N1 END HET 1SV 36 HETNAM 1SV (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8- HETNAM 2 1SV octahydroquinolinium FORMUL 1SV C13 H22 N1 1+ RESIDUE 1SW 56 CONECT F1 1 C2 CONECT C2 3 F1 C3 C25 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 O6 C24 CONECT O6 2 C5 C7 CONECT C7 3 O6 C8 C21 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 C20 CONECT N11 2 C10 C12 CONECT C12 3 N11 N13 S19 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 O15 C16 CONECT O15 1 C14 CONECT C16 4 C14 C17 C18 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C18 4 C16 C17 H9 H10 CONECT S19 2 C12 C20 CONECT C20 3 C10 S19 C21 CONECT C21 3 C7 C20 C22 CONECT C22 2 C21 N23 CONECT N23 1 C22 CONECT C24 3 C5 C25 H11 CONECT C25 3 C2 C24 N26 CONECT N26 3 C25 C27 H12 CONECT C27 3 N26 O28 N29 CONECT O28 1 C27 CONECT N29 3 C27 C30 H13 CONECT C30 3 N29 C31 C35 CONECT C31 3 C30 C32 H14 CONECT C32 3 C31 C33 H15 CONECT C33 3 C32 C34 H16 CONECT C34 3 C33 C35 C36 CONECT C35 3 C30 C34 H17 CONECT C36 4 C34 F37 F38 F39 CONECT F37 1 C36 CONECT F38 1 C36 CONECT F39 1 C36 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C24 CONECT H12 1 N26 CONECT H13 1 N29 CONECT H14 1 C31 CONECT H15 1 C32 CONECT H16 1 C33 CONECT H17 1 C35 END HET 1SW 56 HETNAM 1SW N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]c HETNAM 2 1SW arbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cycloprop HETNAM 3 1SW anecarboxamide FORMUL 1SW C26 H17 F4 N5 O3 S1 RESIDUE 1SX 39 CONECT C2 4 S1 C5 H1 H2 CONECT C12 3 N8 N11 N13 CONECT C15 3 C17 N13 O16 CONECT C17 3 C15 C18 C25 CONECT C18 3 C17 C20 H3 CONECT C20 3 C18 C22 H4 CONECT C22 3 C20 C23 C27 CONECT C23 3 C22 C25 H5 CONECT C25 3 C17 C23 H6 CONECT C27 4 C22 C28 C32 C36 CONECT C28 4 C27 H7 H8 H9 CONECT S1 2 C2 C9 CONECT C5 4 C2 N8 H10 H11 CONECT N8 3 C12 C5 C9 CONECT C9 3 S1 N8 N10 CONECT N10 2 C9 N11 CONECT N11 2 C12 N10 CONECT N13 3 C12 C15 H12 CONECT O16 1 C15 CONECT C32 4 C27 H13 H14 H15 CONECT C36 4 C27 H16 H17 H18 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C18 CONECT H4 1 C20 CONECT H5 1 C23 CONECT H6 1 C25 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N13 CONECT H13 1 C32 CONECT H14 1 C32 CONECT H15 1 C32 CONECT H16 1 C36 CONECT H17 1 C36 CONECT H18 1 C36 END HET 1SX 39 HETNAM 1SX 4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]t HETNAM 2 1SX riazol-3-yl)benzamide FORMUL 1SX C15 H18 N4 O1 S1 RESIDUE 1SY 69 CONECT C2 3 N1 N3 H1 CONECT N01 3 C6 H2 H3 CONECT C6 3 N01 N1 C5 CONECT N1 2 C2 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H4 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H5 CONECT C2' 4 C1' O2' C3' H6 CONECT O2' 2 C2' H7 CONECT C3' 4 C2' C4' O28 H8 CONECT C4' 4 C3' C16 O4' H9 CONECT C16 4 C4' O17 H10 H11 CONECT O17 2 C16 P18 CONECT P18 4 O17 O19 O20 O44 CONECT O19 2 P18 H12 CONECT O20 2 P18 C21 CONECT C21 4 O20 C22 C32 H13 CONECT C22 4 C21 O23 C24 H14 CONECT O23 2 C22 H15 CONECT C24 4 C22 C25 O31 H16 CONECT C25 4 C24 O26 H17 H18 CONECT O26 2 C25 P27 CONECT P27 4 O26 O28 O29 O30 CONECT O28 2 C3' P27 CONECT O29 1 P27 CONECT O30 2 P27 H19 CONECT O31 2 C24 C32 CONECT C32 4 C21 O31 N33 H20 CONECT N33 3 C32 C34 C36 CONECT C34 3 N33 N35 H21 CONECT N35 2 C34 C37 CONECT C36 3 N33 C37 N42 CONECT C37 3 N35 C36 C38 CONECT C38 3 C37 N39 O43 CONECT N39 2 C38 C40 CONECT C40 3 N39 N41 N42 CONECT N41 3 C40 H22 H23 CONECT N42 3 C36 C40 H24 CONECT O43 1 C38 CONECT O44 1 P18 CONECT O4' 2 C1' C4' CONECT H1 1 C2 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 C8 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 O2' CONECT H8 1 C3' CONECT H9 1 C4' CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 O19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 O23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 O30 CONECT H20 1 C32 CONECT H21 1 C34 CONECT H22 1 N41 CONECT H23 1 N41 CONECT H24 1 N42 END HET 1SY 69 HETSYN 1SY 2',3' cGAMP; c-GMP-AMP; c[G(2',5')pA(3',5')p] HETNAM 1SY cGAMP FORMUL 1SY C20 H24 N10 O13 P2 RESIDUE 1SZ 160 CONECT C1 3 N1 C2 H1 CONECT N1 2 C1 C3 CONECT C2 3 C1 N2 H2 CONECT C3 3 N1 N2 C5 CONECT N2 3 C2 C3 C4 CONECT C4 4 N2 H3 H4 H5 CONECT C5 3 C3 O1 N3 CONECT O1 1 C5 CONECT N3 3 C5 C6 H6 CONECT C6 3 N3 C7 C8 CONECT C7 3 C6 C9 H7 CONECT C8 3 C6 N4 H8 CONECT C9 3 C7 N4 C11 CONECT N4 3 C8 C9 C10 CONECT C10 4 N4 H10 H11 H9 CONECT C11 3 C9 O2 N5 CONECT O2 1 C11 CONECT N5 3 C11 C12 H12 CONECT C12 3 N5 N6 C13 CONECT N6 2 C12 C14 CONECT C13 3 C12 N7 H13 CONECT C14 3 N6 N7 C16 CONECT N7 3 C13 C14 C15 CONECT C15 4 N7 H14 H15 H16 CONECT C16 3 C14 O3 N8 CONECT O3 1 C16 CONECT N8 3 C16 C17 H17 CONECT C17 3 N8 C18 C19 CONECT C18 3 C17 C20 H18 CONECT C19 3 C17 N9 H19 CONECT C20 3 C18 N9 C22 CONECT N9 3 C19 C20 C21 CONECT C21 4 N9 H20 H21 H22 CONECT C22 3 C20 O4 N10 CONECT O4 1 C22 CONECT N10 3 C22 C23 H23 CONECT C23 4 N10 C24 H24 H25 CONECT C24 4 C23 C25 H26 H27 CONECT C25 4 C24 C26 H28 H29 CONECT C26 3 C25 O5 N11 CONECT O5 1 C26 CONECT N11 3 C26 C27 H30 CONECT C27 3 N11 C28 C29 CONECT C28 3 C27 C30 H31 CONECT C29 3 C27 N12 H32 CONECT C30 3 C28 N12 C32 CONECT N12 3 C29 C30 C31 CONECT C31 4 N12 H33 H34 H35 CONECT C32 3 C30 O6 N13 CONECT O6 1 C32 CONECT N13 3 C32 C33 H36 CONECT C33 3 N13 C34 C35 CONECT C34 3 C33 C36 H37 CONECT C35 3 C33 N14 H38 CONECT C36 3 C34 N14 C38 CONECT N14 3 C35 C36 C37 CONECT C37 4 N14 H39 H40 H41 CONECT C38 3 C36 O7 N15 CONECT O7 1 C38 CONECT N15 3 C38 C39 H42 CONECT C39 3 N15 C40 C41 CONECT C40 3 C39 C42 H43 CONECT C41 3 C39 N16 H44 CONECT C42 3 C40 N16 C44 CONECT N16 3 C41 C42 C43 CONECT C43 4 N16 H45 H46 H47 CONECT C44 3 C42 O8 N17 CONECT O8 1 C44 CONECT N17 3 C44 C45 H48 CONECT C45 3 N17 C46 C47 CONECT C46 3 C45 C48 H49 CONECT C47 3 C45 N18 H50 CONECT C48 3 C46 N18 C50 CONECT N18 3 C47 C48 C49 CONECT C49 4 N18 H51 H52 H53 CONECT C50 3 C48 O9 N19 CONECT O9 1 C50 CONECT N19 3 C50 C51 H54 CONECT C51 4 N19 C52 H56 H55 CONECT C52 4 C51 C53 H57 H58 CONECT C53 3 C52 O10 N20 CONECT O10 1 C53 CONECT N20 3 C53 C54 H71 CONECT C54 4 N20 C55 H59 H72 CONECT C55 4 C54 C56 H60 H61 CONECT C56 4 C55 N21 H62 H63 CONECT N21 3 C56 C57 C58 CONECT C57 4 N21 H65 H66 H67 CONECT C58 4 N21 H68 H69 H70 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H1 1 C1 CONECT H6 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H9 1 C10 CONECT H12 1 N5 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 N8 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 N10 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 N11 CONECT H31 1 C28 CONECT H32 1 C29 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H35 1 C31 CONECT H36 1 N13 CONECT H37 1 C34 CONECT H38 1 C35 CONECT H39 1 C37 CONECT H40 1 C37 CONECT H41 1 C37 CONECT H42 1 N15 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 C43 CONECT H48 1 N17 CONECT H49 1 C46 CONECT H50 1 C47 CONECT H51 1 C49 CONECT H52 1 C49 CONECT H53 1 C49 CONECT H54 1 N19 CONECT H56 1 C51 CONECT H55 1 C51 CONECT H57 1 C52 CONECT H58 1 C52 CONECT H59 1 C54 CONECT H60 1 C55 CONECT H61 1 C55 CONECT H62 1 C56 CONECT H63 1 C56 CONECT H65 1 C57 CONECT H66 1 C57 CONECT H67 1 C57 CONECT H68 1 C58 CONECT H69 1 C58 CONECT H70 1 C58 CONECT H71 1 N20 CONECT H72 1 C54 END HET 1SZ 160 HETSYN 1SZ PYRROLE-IMIDAZOLE POLYAMIDE HETNAM 1SZ N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylam HETNAM 2 1SZ ino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol- HETNAM 3 1SZ 3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methy HETNAM 4 1SZ l-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4- HETNAM 5 1SZ oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1- HETNAM 6 1SZ methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonyla HETNAM 7 1SZ mino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide FORMUL 1SZ C58 H71 N21 O10 RESIDUE 1T0 63 CONECT N1 3 C6 C7 H1 CONECT C2 3 C1 C3 H2 CONECT N3 3 N2 C16 C17 CONECT C4 3 C5 C3 H3 CONECT C5 3 C4 C6 N CONECT C6 3 N1 C5 O CONECT N2 2 N3 C15 CONECT N4 3 C18 C22 C3 CONECT C7 4 N1 C8 H4 H5 CONECT C8 3 C7 C13 C9 CONECT C 4 C1 H6 H7 H8 CONECT C1 3 C2 C N CONECT C10 3 C11 C9 F CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H10 CONECT C14 3 C12 C15 C17 CONECT C15 3 N2 C14 H11 CONECT C16 4 N3 H12 H13 H14 CONECT C17 3 N3 C14 H15 CONECT C18 4 N4 C19 H16 H17 CONECT C19 4 C18 C20 H18 H19 CONECT C20 4 C19 C21 C22 C23 CONECT C21 2 C20 N5 CONECT C22 3 N4 C20 O1 CONECT C23 4 C20 C24 C25 C26 CONECT C24 4 C23 H20 H21 H22 CONECT C25 4 C23 C26 H23 H24 CONECT C26 4 C23 C25 H25 H26 CONECT C3 3 C2 C4 N4 CONECT C9 3 C8 C10 H27 CONECT F 1 C10 CONECT N 2 C5 C1 CONECT N5 1 C21 CONECT O 1 C6 CONECT O1 1 C22 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C17 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C19 CONECT H20 1 C24 CONECT H21 1 C24 CONECT H22 1 C24 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H27 1 C9 END HET 1T0 63 HETNAM 1T0 4-[(3R)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene HETNAM 2 1T0 -pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4- HETNAM 3 1T0 yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide FORMUL 1T0 C27 H27 F N6 O2 RESIDUE 1T1 90 CONECT C15 4 C14 C16 H1 H2 CONECT C17 4 C16 C18 H3 H4 CONECT C20 4 C21 C19 H5 H6 CONECT C21 4 C20 C22 H7 H8 CONECT C22 4 C21 C23 H9 H10 CONECT C24 4 C23 C25 H11 H12 CONECT C26 4 C25 C27 H13 H14 CONECT C28 4 C27 C29 H15 H16 CONECT C02 3 C03 N01 N42 CONECT C03 3 C02 C04 N39 CONECT C04 3 C03 N05 N40 CONECT C06 4 C36 N05 O07 H17 CONECT C08 4 C09 C34 O07 H18 CONECT C09 4 C08 O10 H19 H20 CONECT C14 3 C15 O13 O32 CONECT C16 4 C15 C17 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C20 C18 H25 H26 CONECT C23 4 C22 C24 H27 H28 CONECT C25 4 C24 C26 H29 H30 CONECT C27 4 C26 C28 H31 H32 CONECT C29 4 C28 C30 H33 H34 CONECT C30 4 C29 C31 H35 H36 CONECT C31 4 C30 H37 H38 H39 CONECT C34 4 C08 C36 O35 H40 CONECT C36 4 C06 C34 O37 H41 CONECT C38 3 N05 N39 H42 CONECT C41 3 N40 N42 H43 CONECT N01 3 C02 H44 H45 CONECT N05 3 C04 C06 C38 CONECT N39 2 C03 C38 CONECT N40 2 C04 C41 CONECT N42 2 C02 C41 CONECT O07 2 C06 C08 CONECT O10 2 C09 P11 CONECT O12 1 P11 CONECT O13 2 C14 P11 CONECT O32 1 C14 CONECT O33 2 P11 H46 CONECT O35 2 C34 H47 CONECT O37 2 C36 H48 CONECT P11 4 O10 O12 O13 O33 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C06 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C31 CONECT H38 1 C31 CONECT H39 1 C31 CONECT H40 1 C34 CONECT H41 1 C36 CONECT H42 1 C38 CONECT H43 1 C41 CONECT H44 1 N01 CONECT H45 1 N01 CONECT H46 1 O33 CONECT H47 1 O35 CONECT H48 1 O37 END HET 1T1 90 HETSYN 1T1 5'-O-[(R)-hydroxy(octadecanoyloxy)phosphoryl]adenosine HETNAM 1T1 stearoyl adenylate FORMUL 1T1 C28 H48 N5 O8 P RESIDUE 1T2 38 CONECT C01 3 C02 C06 CL10 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 O07 CONECT C05 3 C04 C06 C09 CONECT C06 3 C01 C05 H3 CONECT C08 3 C09 C11 O07 CONECT C09 3 C05 C08 N14 CONECT C11 3 C08 O12 O13 CONECT C15 3 C16 N14 O17 CONECT C16 3 C15 C18 C22 CONECT C18 3 C16 C19 H4 CONECT C19 3 C18 C20 H5 CONECT C20 3 C19 C21 S23 CONECT C21 3 C20 C22 H6 CONECT C22 3 C16 C21 H7 CONECT C26 4 S23 H8 H9 H10 CONECT N14 3 C09 C15 H11 CONECT O07 2 C04 C08 CONECT O12 2 C11 H12 CONECT O13 1 C11 CONECT O17 1 C15 CONECT O24 1 S23 CONECT O25 1 S23 CONECT S23 4 C20 C26 O24 O25 CONECT CL10 1 C01 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C06 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C26 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 N14 CONECT H12 1 O12 END HET 1T2 38 HETNAM 1T2 5-chloranyl-3-[(4-methylsulfonylphenyl)carbonylamino]-1 HETNAM 2 1T2 -benzofuran-2-carboxylic acid FORMUL 1T2 C17 H12 Cl N O6 S RESIDUE 1T4 33 CONECT C1 3 C2 C6 C14 CONECT C2 3 C1 C3 N1 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 C16 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 C15 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C7 C11 C13 CONECT C13 3 C12 C14 H6 CONECT C14 3 C1 C13 H7 CONECT C15 3 C8 C16 H8 CONECT C16 3 C5 C15 H9 CONECT N1 3 C2 C17 H10 CONECT C17 3 N1 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 H11 H12 H13 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 N1 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C19 END HET 1T4 33 HETNAM 1T4 N-(pyren-1-yl)acetamide FORMUL 1T4 C18 H13 N O RESIDUE 1T5 82 CONECT C1 3 C2 C3 H46 CONECT C2 3 C1 C7 H47 CONECT C3 3 C1 C8 H48 CONECT C4 3 C5 C15 H49 CONECT C5 3 C4 C17 H50 CONECT C6 3 C9 C18 H51 CONECT C7 3 C2 C20 H52 CONECT C8 3 C3 C20 H53 CONECT C9 3 C6 C23 H54 CONECT C10 3 C16 C21 H55 CONECT C11 3 C16 C24 H56 CONECT C12 3 C17 C19 H57 CONECT C13 3 C18 C22 H58 CONECT C14 3 C21 C24 H59 CONECT C15 3 C4 C16 C19 CONECT C16 3 C10 C11 C15 CONECT C17 3 C5 C12 C26 CONECT C18 3 C6 C13 C25 CONECT C19 3 C12 C15 C27 CONECT C20 3 C7 C8 C31 CONECT C21 3 C10 C14 C30 CONECT C22 3 C13 C23 C31 CONECT C23 3 C9 C22 N38 CONECT C24 3 C11 C14 N41 CONECT C25 3 C18 N37 N39 CONECT C26 3 C17 N40 O42 CONECT C27 3 C19 O43 O45 CONECT C28 3 C35 N41 O44 CONECT C29 4 C30 C31 H60 H61 CONECT C30 4 C21 C29 N38 H62 CONECT C31 4 C20 C22 C29 C32 CONECT C32 4 C31 H64 H63 H65 CONECT C33 4 C36 H68 H67 H66 CONECT C34 4 C36 H70 H69 H71 CONECT C35 4 C28 C36 H73 H72 CONECT C36 4 C33 C34 C35 H74 CONECT N37 2 C25 H75 CONECT N38 3 C23 C30 H76 CONECT N39 3 C25 H78 H77 CONECT N40 3 C26 H79 H80 CONECT N41 3 C24 C28 H81 CONECT O42 1 C26 CONECT O43 1 C27 CONECT O44 1 C28 CONECT O45 2 C27 H82 CONECT H46 1 C1 CONECT H47 1 C2 CONECT H48 1 C3 CONECT H49 1 C4 CONECT H50 1 C5 CONECT H51 1 C6 CONECT H52 1 C7 CONECT H53 1 C8 CONECT H54 1 C9 CONECT H55 1 C10 CONECT H56 1 C11 CONECT H57 1 C12 CONECT H58 1 C13 CONECT H59 1 C14 CONECT H60 1 C29 CONECT H61 1 C29 CONECT H62 1 C30 CONECT H64 1 C32 CONECT H63 1 C32 CONECT H65 1 C32 CONECT H68 1 C33 CONECT H67 1 C33 CONECT H66 1 C33 CONECT H70 1 C34 CONECT H69 1 C34 CONECT H71 1 C34 CONECT H73 1 C35 CONECT H72 1 C35 CONECT H74 1 C36 CONECT H75 1 N37 CONECT H76 1 N38 CONECT H78 1 N39 CONECT H79 1 N40 CONECT H80 1 N40 CONECT H81 1 N41 CONECT H82 1 O45 CONECT H77 1 N39 END HET 1T5 82 HETNAM 1T5 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-t HETNAM 2 1T5 etrahydroquinolin-2-yl]-4-carbamoyl-5'-[(3-methylbutano HETNAM 3 1T5 yl)amino]biphenyl-2-carboxylic acid FORMUL 1T5 C36 H37 N5 O4 RESIDUE 1T6 66 CONECT C13 3 C16 C22 H51 CONECT C18 3 C7 C14 C26 CONECT C17 3 C16 C20 C6 CONECT C16 3 C13 C17 C5 CONECT C15 3 C19 C23 H53 CONECT C19 3 C15 C8 C25 CONECT C20 3 C17 C27 C14 CONECT C21 3 C9 C10 C30 CONECT C22 3 C13 C11 C29 CONECT C23 3 C15 C24 C30 CONECT C24 3 C23 C12 N33 CONECT C11 3 C22 C4 H49 CONECT C12 3 C24 C8 H50 CONECT C27 3 C20 O37 O38 CONECT C1 3 C2 C3 H39 CONECT C2 3 C1 C9 H40 CONECT C3 3 C1 C10 H41 CONECT C4 3 C11 C5 H42 CONECT C5 3 C16 C4 H43 CONECT C6 3 C17 C7 H44 CONECT C7 3 C18 C6 H45 CONECT C8 3 C19 C12 H46 CONECT C9 3 C21 C2 H47 CONECT C10 3 C21 C3 H48 CONECT C14 3 C18 C20 H52 CONECT C25 3 C19 N32 N34 CONECT C26 3 C18 N35 O36 CONECT C28 4 C29 C30 H54 H55 CONECT C29 4 C22 C28 N33 H56 CONECT C30 4 C21 C23 C28 C31 CONECT C31 4 C30 H59 H58 H57 CONECT N32 2 C25 H60 CONECT N33 3 C24 C29 H61 CONECT N34 3 C25 H63 H62 CONECT N35 3 C26 H64 H65 CONECT O36 1 C26 CONECT O37 1 C27 CONECT O38 2 C27 H66 CONECT H51 1 C13 CONECT H53 1 C15 CONECT H49 1 C11 CONECT H50 1 C12 CONECT H39 1 C1 CONECT H40 1 C2 CONECT H41 1 C3 CONECT H42 1 C4 CONECT H43 1 C5 CONECT H44 1 C6 CONECT H45 1 C7 CONECT H46 1 C8 CONECT H47 1 C9 CONECT H48 1 C10 CONECT H52 1 C14 CONECT H54 1 C28 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H59 1 C31 CONECT H58 1 C31 CONECT H57 1 C31 CONECT H60 1 N32 CONECT H61 1 N33 CONECT H63 1 N34 CONECT H64 1 N35 CONECT H65 1 N35 CONECT H66 1 O38 CONECT H62 1 N34 END HET 1T6 66 HETNAM 1T6 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl- HETNAM 2 1T6 4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic ac HETNAM 3 1T6 id FORMUL 1T6 C31 H28 N4 O3 RESIDUE 1T7 61 CONECT C1 3 C2 C6 C23 CONECT C2 3 C1 C3 H36 CONECT C3 3 C2 C4 H37 CONECT C4 3 C3 C5 H38 CONECT C5 3 C4 C6 H39 CONECT C6 3 C1 C5 C33 CONECT C7 3 C8 C12 C16 CONECT C8 3 C7 N9 C15 CONECT N9 3 C8 C10 H40 CONECT C10 4 N9 C11 C21 H41 CONECT C11 4 C10 C12 H42 H43 CONECT C12 4 C7 C11 C20 H44 CONECT C13 3 C14 C16 C17 CONECT C14 3 C13 C15 H45 CONECT C15 3 C8 C14 H46 CONECT C16 3 C7 C13 H47 CONECT C17 3 C13 N18 N19 CONECT N18 3 C17 H48 H49 CONECT N19 2 C17 H50 CONECT C20 3 C12 C27 C31 CONECT C21 3 C10 C22 C26 CONECT C22 3 C21 C23 H51 CONECT C23 3 C1 C22 C24 CONECT C24 3 C23 C25 H52 CONECT C25 3 C24 C26 N32 CONECT C26 3 C21 C25 H53 CONECT C27 3 C20 C28 H54 CONECT C28 3 C27 C29 H55 CONECT C29 3 C28 C30 H56 CONECT C30 3 C29 C31 H57 CONECT C31 3 C20 C30 H58 CONECT N32 3 C25 H60 H59 CONECT C33 3 C6 O34 O35 CONECT O34 2 C33 H61 CONECT O35 1 C33 CONECT H36 1 C2 CONECT H37 1 C3 CONECT H38 1 C4 CONECT H39 1 C5 CONECT H40 1 N9 CONECT H41 1 C10 CONECT H42 1 C11 CONECT H43 1 C11 CONECT H44 1 C12 CONECT H45 1 C14 CONECT H46 1 C15 CONECT H47 1 C16 CONECT H48 1 N18 CONECT H50 1 N19 CONECT H51 1 C22 CONECT H52 1 C24 CONECT H53 1 C26 CONECT H54 1 C27 CONECT H55 1 C28 CONECT H56 1 C29 CONECT H57 1 C30 CONECT H58 1 C31 CONECT H60 1 N32 CONECT H59 1 N32 CONECT H61 1 O34 CONECT H49 1 N18 END HET 1T7 61 HETNAM 1T7 3'-amino-5'-[(2S,4R)-6-carbamimidoyl-4-phenyl-1,2,3,4-t HETNAM 2 1T7 etrahydroquinolin-2-yl]biphenyl-2-carboxylic acid FORMUL 1T7 C29 H26 N4 O2 RESIDUE 1T8 107 CONECT CAR 3 CAT CBQ HAR CONECT CAT 3 CAR CBS HAT CONECT CBS 3 CAT CBF CAU CONECT CBF 4 CBS CCA HBF1 HBF2 CONECT CAU 3 CBS CAS HAU CONECT CAS 3 CAU CBQ HAS CONECT CBQ 3 CAR CAS CBB CONECT CBB 4 CBQ CAM HBB1 HBB2 CONECT CAM 3 CBB CAL HAM CONECT CAL 3 CAM CAZ HAL CONECT CAZ 4 CAL NBH HAZ1 HAZ2 CONECT NBH 3 CAZ C HBH CONECT C 3 NBH O CA CONECT O 1 C CONECT CA 4 C CB N HA CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N 3 CA CBP H CONECT CBP 3 N OAJ CCA CONECT OAJ 1 CBP CONECT CCA 4 CBF CBP OAK CBD CONECT OAK 2 CCA HAK CONECT CBD 4 CCA CBA HBD1 HBD2 CONECT CBA 4 CBD CBC HBA1 HBA2 CONECT CBC 4 CBA NBY HBC1 HBC2 CONECT NBY 3 CBC NBK CBE CONECT NBK 3 NBY CBO HBK CONECT CBO 3 NBK OAI CBX CONECT OAI 1 CBO CONECT CBX 4 CBO CBZ NBI HBX CONECT CBZ 4 CBX CAD CAE CAF CONECT CAD 4 CBZ HAD1 HAD2 HAD3 CONECT CAE 4 CBZ HAE1 HAE2 HAE3 CONECT CAF 4 CBZ HAF1 HAF2 HAF3 CONECT NBI 3 CBX CBM HBI CONECT CBM 3 NBI OAG OBL CONECT OAG 1 CBM CONECT OBL 2 CBM CAA CONECT CAA 4 OBL HAA1 HAA2 HAA3 CONECT CBE 4 NBY CBR HBE1 HBE2 CONECT CBR 3 CBE CAW CAV CONECT CAW 3 CBR CAY HAW CONECT CAY 3 CAW CBU HAY CONECT CAV 3 CBR CAX HAV CONECT CAX 3 CAV CBU HAX CONECT CBU 3 CAY CAX CBT CONECT CBT 3 CBU CAQ CAP CONECT CAQ 3 CBT CAO HAQ CONECT CAO 3 CAQ CAN HAO CONECT CAN 3 CAO NBG HAN CONECT NBG 2 CAN CAP CONECT CAP 3 CBT NBG HAP CONECT HAR 1 CAR CONECT HAT 1 CAT CONECT HBF1 1 CBF CONECT HBF2 1 CBF CONECT HAU 1 CAU CONECT HAS 1 CAS CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBH 1 NBH CONECT HA 1 CA CONECT HB 1 CB CONECT H 1 N CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HAK 1 OAK CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HBK 1 NBK CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBX 1 CBX CONECT HBI 1 NBI CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAE3 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAF3 1 CAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAW 1 CAW CONECT HAV 1 CAV CONECT HAY 1 CAY CONECT HAX 1 CAX CONECT HAQ 1 CAQ CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN END HET 1T8 107 HETNAM 1T8 methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6 HETNAM 2 1T8 -(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15), HETNAM 3 1T8 10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl HETNAM 4 1T8 ]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate FORMUL 1T8 C41 H54 N6 O6 RESIDUE 1T9 86 CONECT CAI 4 CAJ H1 H2 C1 CONECT CAJ 4 CAI CAK H4 H5 CONECT CAK 4 CAJ CAL H6 H7 CONECT CAL 4 CAK CAM H8 H9 CONECT CAM 4 CAL CAN H10 H11 CONECT CAN 4 CAM CAO H12 H13 CONECT CAO 4 CAN CAP H14 H15 CONECT CAP 4 CAO CAQ H16 H17 CONECT CAQ 4 CAP CAE H18 H19 CONECT CAE 3 CAQ CAD H20 CONECT CAD 3 CAE CAC H21 CONECT CAC 4 CAD OAR CAB H22 CONECT OAR 2 CAC H23 CONECT CAB 4 CAC CAA NAW H24 CONECT CAA 4 CAB OBB H25 H26 CONECT OBB 2 CAA PAX CONECT PAX 4 OBB OAY OAZ OBA CONECT OAY 1 PAX CONECT OAZ 2 PAX H27 CONECT OBA 2 PAX H28 CONECT NAW 3 CAB CAU H29 CONECT CAU 3 NAW OAV CAT CONECT OAV 1 CAU CONECT CAT 4 CAU CBC H30 H31 CONECT CBC 4 CAT CBD H32 H33 CONECT CBD 4 CBC CBE H34 H35 CONECT CBE 4 CBD CBF H36 H37 CONECT CBF 4 CBE CBG H38 H39 CONECT CBG 4 CBF CBH H40 H41 CONECT CBH 4 CBG H42 H43 H44 CONECT H1 1 CAI CONECT H2 1 CAI CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAM CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAO CONECT H15 1 CAO CONECT H16 1 CAP CONECT H17 1 CAP CONECT H18 1 CAQ CONECT H19 1 CAQ CONECT H20 1 CAE CONECT H21 1 CAD CONECT H22 1 CAC CONECT H23 1 OAR CONECT H24 1 CAB CONECT H25 1 CAA CONECT H26 1 CAA CONECT H27 1 OAZ CONECT H28 1 OBA CONECT H29 1 NAW CONECT H30 1 CAT CONECT H31 1 CAT CONECT H32 1 CBC CONECT H33 1 CBC CONECT H34 1 CBD CONECT H35 1 CBD CONECT H36 1 CBE CONECT H37 1 CBE CONECT H38 1 CBF CONECT H39 1 CBF CONECT H40 1 CBG CONECT H41 1 CBG CONECT H42 1 CBH CONECT H43 1 CBH CONECT H44 1 CBH CONECT C1 4 CAI C2 H3 H45 CONECT C2 4 C1 C3 H46 H47 CONECT C3 4 C2 C4 H48 H49 CONECT C4 4 C3 H50 H51 H52 CONECT H3 1 C1 CONECT H45 1 C1 CONECT H46 1 C2 CONECT H47 1 C2 CONECT H48 1 C3 CONECT H49 1 C3 CONECT H50 1 C4 CONECT H51 1 C4 CONECT H52 1 C4 END HET 1T9 86 HETNAM 1T9 (2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl HETNAM 2 1T9 dihydrogen phosphate FORMUL 1T9 C26 H52 N1 O6 P1 RESIDUE 1TA 62 CONECT C02 3 C03 C31 O01 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 4 C04 C06 C07 C11 CONECT C06 4 C05 H062 H063 H061 CONECT C07 3 C05 C08 C31 CONECT C08 4 C07 C09 H081 H082 CONECT C09 4 C08 C10 H092 H091 CONECT C10 4 C09 C11 C18 H101 CONECT C11 4 C05 C10 C13 F12 CONECT C13 4 C11 C15 O14 H131 CONECT C15 4 C13 C16 H152 H151 CONECT C16 4 C15 C17 C18 C21 CONECT C17 4 C16 H172 H171 H173 CONECT C18 4 C10 C16 C19 H181 CONECT C19 4 C18 C20 H192 H191 CONECT C20 4 C19 C21 O26 H201 CONECT C21 4 C16 C20 C27 O22 CONECT C23 4 C24 C25 O22 O26 CONECT C24 4 C23 H241 H243 H242 CONECT C25 4 C23 H251 H253 H252 CONECT C27 3 C21 C28 O30 CONECT C28 4 C27 O29 H282 H281 CONECT C31 3 C02 C07 H311 CONECT F12 1 C11 CONECT O01 1 C02 CONECT O14 2 C13 H141 CONECT O22 2 C21 C23 CONECT O26 2 C20 C23 CONECT O29 2 C28 H291 CONECT O30 1 C27 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H062 1 C06 CONECT H063 1 C06 CONECT H061 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H092 1 C09 CONECT H091 1 C09 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H201 1 C20 CONECT H241 1 C24 CONECT H243 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H253 1 C25 CONECT H252 1 C25 CONECT H282 1 C28 CONECT H281 1 C28 CONECT H311 1 C31 CONECT H141 1 O14 CONECT H291 1 O29 END HET 1TA 62 HETSYN 1TA (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy- HETSYN 2 1TA 6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6 HETSYN 3 1TA b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4 HETSYN 4 1TA ,5]indeno[1,2-d][1,3]dioxol-2-one HETNAM 1TA Triamcinolone acetonide FORMUL 1TA C24 H31 F1 O6 RESIDUE 1TB 44 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 C2 C11 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT C11 3 C1 O12 O11 CONECT O12 2 C11 C13 CONECT C13 4 O12 H131 H132 H133 CONECT O11 1 C11 CONECT S7 4 C2 N8 O7A O7B CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT O7A 1 S7 CONECT O7B 1 S7 CONECT O9 1 C9 CONECT N10 3 C9 C2' C10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' N5' C7' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT C10 4 N10 H101 H102 H103 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' H5'1 H5'2 H5'3 CONECT C7' 4 C6' H7'1 H7'2 H7'3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT HN8 1 N8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5'3 1 C5' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H7'3 1 C7' END HET 1TB 44 HETSYN 1TB TRIBENURON METHYL HETNAM 1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)C HETNAM 2 1TB ARBAMOYLSULFAMOYL]BENZOATE FORMUL 1TB C15 H17 N5 O6 S1 RESIDUE 1TC 60 CONECT CAZ 4 CAY HAZ1 HAZ2 HAZ3 CONECT CAY 3 CAZ OBA NAX CONECT OBA 2 CAY CAV CONECT NAX 2 CAY CAW CONECT CAW 3 NAX CAV HAW CONECT CAV 3 OBA CAW CAT CONECT CAT 3 CAV OAU NAS CONECT OAU 1 CAT CONECT NAS 3 CAT CAR HAS CONECT CAR 3 NAS CAQ CBB CONECT CAQ 3 CAR CAO HAQ CONECT CAO 3 CAQ CLA CAN CONECT CLA 1 CAO CONECT CBB 3 CAR CBC HBB CONECT CBC 3 CBB CAN HBC CONECT CAN 3 CAO CBC CAL CONECT CAL 3 CAN OAM NAK CONECT OAM 1 CAL CONECT NAK 3 CAL CAJ HAK CONECT CAJ 4 NAK CAI HAJ1 HAJ2 CONECT CAI 4 CAJ CBD CBH CAF CONECT CBD 4 CAI CBE HBD1 HBD2 CONECT CBE 4 CBD OBF HBE1 HBE2 CONECT OBF 2 CBE CBG CONECT CBG 4 OBF CBH HBG1 HBG2 CONECT CBH 4 CAI CBG HBH1 HBH2 CONECT CAF 3 CAI CAE CAG CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAD OAB CAH CONECT OAB 2 CAC CAA CONECT CAA 4 OAB HAA1 HAA2 HAA3 CONECT CAH 3 CAC CAG HAH CONECT CAG 3 CAF CAH HAG CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HAZ3 1 CAZ CONECT HAW 1 CAW CONECT HAS 1 NAS CONECT HAQ 1 CAQ CONECT HBB 1 CBB CONECT HBC 1 CBC CONECT HAK 1 NAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT HBH1 1 CBH CONECT HBH2 1 CBH CONECT HBE1 1 CBE CONECT HBE2 1 CBE CONECT HBG1 1 CBG CONECT HBG2 1 CBG CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAD 1 CAD CONECT HAH 1 CAH CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 1TC 60 HETNAM 1TC N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylc HETNAM 2 1TC arbamoyl]phenyl]-2-methyl-1,3-oxazole-5-carboxamide FORMUL 1TC C25 H26 Cl1 N3 O5 RESIDUE 1TD 31 CONECT C1 3 C2 C4 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C5 C6 H3 CONECT C4 3 C1 C9 H4 CONECT C5 3 C3 C10 H5 CONECT C6 3 C3 C11 H6 CONECT C7 3 C2 C12 H7 CONECT C8 3 C10 C11 H8 CONECT C9 3 C4 C12 C13 CONECT C10 3 C5 C8 C15 CONECT C11 3 C6 C8 C16 CONECT C12 3 C7 C9 N17 CONECT C13 3 C9 C14 C15 CONECT C14 3 C13 N17 O19 CONECT C15 3 C10 C13 H9 CONECT C16 3 C11 O18 O20 CONECT N17 3 C12 C14 H10 CONECT O18 1 C16 CONECT O19 1 C14 CONECT O20 2 C16 H11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C15 CONECT H10 1 N17 CONECT H11 1 O20 END HET 1TD 31 HETNAM 1TD 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzo HETNAM 2 1TD ic acid FORMUL 1TD C16 H11 N1 O3 RESIDUE 1TE 46 CONECT OAU 2 CAL H1 CONECT CAL 3 OAU OAV CAG CONECT OAV 1 CAL CONECT CAG 4 CAL NAA CAH H2 CONECT NAA 3 CAG CAE CAF CONECT CAE 3 NAA OAT CAD CONECT OAT 1 CAE CONECT CAD 4 CAE CAJ CAF H3 CONECT CAJ 4 CAD CAK OAW H4 CONECT CAK 4 CAJ H5 H6 H7 CONECT OAW 2 CAJ H8 CONECT CAF 4 NAA CAD CAI H9 CONECT CAI 4 CAF CAS CAH H10 CONECT CAS 4 CAI H11 H12 H13 CONECT CAH 4 CAG CAI SAX H14 CONECT SAX 2 CAH CAM CONECT CAM 4 SAX CAN CAO H15 CONECT CAN 4 CAM NAB H16 H17 CONECT CAO 4 CAM NAB H18 H19 CONECT NAB 3 CAN CAO CAP CONECT CAP 3 NAB NAC SAY CONECT NAC 2 CAP CAR CONECT CAR 3 NAC CAQ H20 CONECT CAQ 3 CAR SAY H21 CONECT SAY 2 CAP CAQ CONECT H1 1 OAU CONECT H2 1 CAG CONECT H3 1 CAD CONECT H4 1 CAJ CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAK CONECT H8 1 OAW CONECT H9 1 CAF CONECT H10 1 CAI CONECT H11 1 CAS CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAH CONECT H15 1 CAM CONECT H16 1 CAN CONECT H17 1 CAN CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAR CONECT H21 1 CAQ END HET 1TE 46 HETSYN 1TE (2S,3R,4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo HETSYN 2 1TE -3-{[1-(1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-1-azab HETSYN 3 1TE icyclo[3.2.0]heptane-2-carboxylic acid HETNAM 1TE TEBIPENEM FORMUL 1TE C16 H21 N3 O4 S2 RESIDUE 1TF 84 CONECT C15 4 C14 C16 H1 H2 CONECT C17 4 C16 C18 H3 H4 CONECT C20 4 C21 C19 H5 H6 CONECT C21 4 C20 C22 H7 H8 CONECT C22 4 C21 C23 H9 H10 CONECT C24 4 C23 C25 H11 H12 CONECT C26 4 C25 C27 H13 H14 CONECT C28 4 C27 C29 H15 H16 CONECT C02 3 C03 N01 N40 CONECT C03 3 C02 C04 N37 CONECT C04 3 C03 N05 N38 CONECT C06 4 C34 N05 O07 H17 CONECT C08 4 C09 C32 O07 H18 CONECT C09 4 C08 O10 H19 H20 CONECT C14 3 C15 O13 O30 CONECT C16 4 C15 C17 H21 H22 CONECT C18 4 C17 C19 H23 H24 CONECT C19 4 C20 C18 H25 H26 CONECT C23 4 C22 C24 H27 H28 CONECT C25 4 C24 C26 H29 H30 CONECT C27 4 C26 C28 H31 H32 CONECT C29 4 C28 H33 H34 H35 CONECT C32 4 C08 C34 O33 H36 CONECT C34 4 C06 C32 O35 H37 CONECT C36 3 N05 N37 H38 CONECT C39 3 N38 N40 H39 CONECT N01 3 C02 H40 H41 CONECT N05 3 C04 C06 C36 CONECT N37 2 C03 C36 CONECT N38 2 C04 C39 CONECT N40 2 C02 C39 CONECT O07 2 C06 C08 CONECT O10 2 C09 P11 CONECT O12 1 P11 CONECT O13 2 C14 P11 CONECT O30 1 C14 CONECT O31 2 P11 H42 CONECT O33 2 C32 H43 CONECT O35 2 C34 H44 CONECT P11 4 O10 O12 O13 O31 CONECT H1 1 C15 CONECT H2 1 C15 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C26 CONECT H14 1 C26 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C06 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H20 1 C09 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C18 CONECT H24 1 C18 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C23 CONECT H28 1 C23 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C29 CONECT H36 1 C32 CONECT H37 1 C34 CONECT H38 1 C36 CONECT H39 1 C39 CONECT H40 1 N01 CONECT H41 1 N01 CONECT H42 1 O31 CONECT H43 1 O33 CONECT H44 1 O35 END HET 1TF 84 HETSYN 1TF 5'-O-[(R)-(hexadecanoyloxy)(hydroxy)phosphoryl]adenosin HETSYN 2 1TF e HETNAM 1TF palmitoyl adenylate FORMUL 1TF C26 H44 N5 O8 P RESIDUE 1TH 39 CONECT CAR 3 CAS CAQ H1 CONECT CAS 3 CAR CAT H2 CONECT CAT 3 CAS FAW CAU CONECT FAW 1 CAT CONECT CAU 3 CAT CAV H3 CONECT CAV 3 CAU CAQ H4 CONECT CAQ 3 CAR CAV CAP CONECT CAP 4 CAQ SAO H5 H6 CONECT SAO 2 CAP CAN CONECT CAN 4 SAO CAM H7 H8 CONECT CAM 4 CAN NAD H9 H10 CONECT NAD 3 CAM CAE CAC CONECT CAE 3 NAD SAF NAB CONECT SAF 1 CAE CONECT NAB 3 CAE NAA H11 CONECT NAA 2 NAB CAC CONECT CAC 3 NAD NAA CAG CONECT CAG 3 CAC CAH CAL CONECT CAH 3 CAG CAI H12 CONECT CAI 3 CAH CAJ H13 CONECT CAJ 3 CAI CAK H14 CONECT CAK 3 CAJ CAL H15 CONECT CAL 3 CAG CAK H16 CONECT H1 1 CAR CONECT H2 1 CAS CONECT H3 1 CAU CONECT H4 1 CAV CONECT H5 1 CAP CONECT H6 1 CAP CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 NAB CONECT H12 1 CAH CONECT H13 1 CAI CONECT H14 1 CAJ CONECT H15 1 CAK CONECT H16 1 CAL END HET 1TH 39 HETNAM 1TH 4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H HETNAM 2 1TH -1,2,4-triazole-5-thione FORMUL 1TH C17 H16 F1 N3 S2 RESIDUE 1TI 63 CONECT N 2 C1 C5 CONECT C 4 C1 H1 H2 H3 CONECT O 1 C6 CONECT C1 3 N C C2 CONECT C10 3 C11 C9 F CONECT C11 3 C10 C12 H4 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C8 H5 CONECT C14 3 C12 C15 C17 CONECT C15 3 C14 N2 H6 CONECT C16 4 N3 H7 H8 H9 CONECT C17 3 C14 N3 H10 CONECT C18 4 C19 N4 H11 H12 CONECT C19 4 C18 C20 H13 H14 CONECT C2 3 C1 C3 H15 CONECT C20 4 C19 C21 C22 C23 CONECT C21 2 C20 N5 CONECT C22 3 C20 N4 O1 CONECT C23 4 C20 C24 C25 C26 CONECT C24 4 C23 H16 H17 H18 CONECT C25 4 C23 C26 H19 H20 CONECT C26 4 C23 C25 H21 H22 CONECT C3 3 C2 C4 N4 CONECT C4 3 C3 C5 H23 CONECT C5 3 N C4 C6 CONECT C6 3 O C5 N1 CONECT C7 4 C8 N1 H24 H25 CONECT C8 3 C13 C7 C9 CONECT C9 3 C10 C8 H26 CONECT F 1 C10 CONECT N1 3 C6 C7 H27 CONECT N2 2 C15 N3 CONECT N3 3 C16 C17 N2 CONECT N4 3 C18 C22 C3 CONECT N5 1 C21 CONECT O1 1 C22 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C2 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C4 CONECT H24 1 C7 CONECT H25 1 C7 CONECT H26 1 C9 CONECT H27 1 N1 END HET 1TI 63 HETNAM 1TI 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene HETNAM 2 1TI -pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4- HETNAM 3 1TI yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide FORMUL 1TI C27 H27 F N6 O2 RESIDUE 1TJ 36 CONECT OAD 1 CAV CONECT CAV 3 OAD CAT CAW CONECT CAT 3 CAV CAS CAR CONECT CAS 3 CAT CAO CAQ CONECT CAO 3 CAS OAE CAJ CONECT OAE 2 CAO H1 CONECT CAJ 3 CAO CAN H2 CONECT CAN 3 CAJ CAA CAK CONECT CAA 4 CAN H3 H4 H5 CONECT CAK 3 CAN CAQ H6 CONECT CAQ 3 CAS CAK CAL CONECT CAL 4 CAQ CAM H7 H8 CONECT CAM 3 CAL OAB CAR CONECT OAB 1 CAM CONECT CAR 3 CAT CAM CAU CONECT CAU 3 CAR OAC CAX CONECT OAC 1 CAU CONECT CAX 3 CAU CAW CAP CONECT CAW 3 CAV CAX CAI CONECT CAI 3 CAW CAG H9 CONECT CAG 3 CAI CAH H10 CONECT CAH 3 CAG CAP H11 CONECT CAP 3 CAX CAH OAF CONECT OAF 2 CAP H12 CONECT H1 1 OAE CONECT H2 1 CAJ CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAK CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 CAH CONECT H12 1 OAF END HET 1TJ 36 HETSYN 1TJ 11-DEOXY-6-OXYLANDOMYCINONE HETNAM 1TJ 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione FORMUL 1TJ C19 H12 O5 RESIDUE 1TK 44 CONECT O2 1 C2 CONECT C2 3 O2 N1 N3 CONECT F1 1 C2' CONECT C1' 4 C2' N1 O4' H1 CONECT C2' 4 F1 C1' C3' H2 CONECT C3' 4 C2' C4' O3' H3 CONECT C4 3 C5 N3 N4 CONECT C4' 4 C3' C5' O4' H4 CONECT C5 3 C4 C6 H5 CONECT C5' 4 C4' O5' H6 H7 CONECT C6 3 C5 N1 H8 CONECT N1 3 C2 C1' C6 CONECT N3 2 C2 C4 CONECT N4 3 C4 H9 H10 CONECT O1A 1 PA CONECT O1B 2 PB H11 CONECT O1G 1 PG CONECT O2A 2 PA H12 CONECT O2B 1 PB CONECT O2G 2 PG H13 CONECT O3' 2 C3' H14 CONECT O3A 2 PA PB CONECT O3B 2 PB PG CONECT O3G 2 PG H15 CONECT O4' 2 C1' C4' CONECT O5' 2 C5' PA CONECT PA 4 O1A O2A O3A O5' CONECT PB 4 O1B O2B O3A O3B CONECT PG 4 O1G O2G O3B O3G CONECT H1 1 C1' CONECT H2 1 C2' CONECT H3 1 C3' CONECT H4 1 C4' CONECT H5 1 C5 CONECT H6 1 C5' CONECT H7 1 C5' CONECT H8 1 C6 CONECT H9 1 N4 CONECT H10 1 N4 CONECT H11 1 O1B CONECT H12 1 O2A CONECT H13 1 O2G CONECT H14 1 O3' CONECT H15 1 O3G END HET 1TK 44 HETNAM 1TK 4-amino-1-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(R)-hydro HETNAM 2 1TK xy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabi HETNAM 3 1TK nofuranosyl}pyrimidin-2(1H)-one FORMUL 1TK C9 H15 F N3 O13 P3 RESIDUE 1TL 38 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 C1' CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT C1' 4 N1 C2' O4' H1' CONECT C2' 4 C1' O2A C3' H2' CONECT O2A 2 C2' C6' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' C6' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT C6' 4 O2A C4' C7' H6' CONECT C7' 4 C6' H7' H7'A H7'B CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H6' 1 C6' CONECT H7' 1 C7' CONECT H7'A 1 C7' CONECT H7'B 1 C7' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT HN3 1 N3 END HET 1TL 38 HETNAM 1TL 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L HETNAM 2 1TL -mannofuranosyl}pyrimidine-2,4(1H,3H)-dione FORMUL 1TL C11 H15 N2 O9 P1 RESIDUE 1TM 33 CONECT CAO 3 CAP CAN H1 CONECT CAP 3 CAO CAQ H2 CONECT CAQ 3 CAP OAT CAR CONECT OAT 2 CAQ H3 CONECT CAR 3 CAQ CAS H4 CONECT CAS 3 CAR CAN H5 CONECT CAN 3 CAO CAS CAJ CONECT CAJ 3 CAN CAK CAB CONECT CAK 3 CAJ NAM NAL CONECT NAM 3 CAK H6 H7 CONECT NAL 2 CAK NAA CONECT NAA 3 NAL CAB H8 CONECT CAB 3 CAJ NAA CAC CONECT CAC 3 CAB CAD CAH CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAD CAF H10 CONECT CAF 3 CAE OAI CAG CONECT OAI 2 CAF H11 CONECT CAG 3 CAF CAH H12 CONECT CAH 3 CAC CAG H13 CONECT H1 1 CAO CONECT H2 1 CAP CONECT H3 1 OAT CONECT H4 1 CAR CONECT H5 1 CAS CONECT H6 1 NAM CONECT H7 1 NAM CONECT H9 1 CAD CONECT H10 1 CAE CONECT H11 1 OAI CONECT H12 1 CAG CONECT H13 1 CAH CONECT H8 1 NAA END HET 1TM 33 HETNAM 1TM 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol FORMUL 1TM C15 H13 N3 O2 RESIDUE 1TN 44 CONECT C10 4 C09 C11 H1 H2 CONECT C15 3 C20 O14 C16 CONECT C17 3 C16 C18 H3 CONECT C20 3 C15 C19 H4 CONECT C01 3 C02 C06 H5 CONECT C02 3 C01 C03 H6 CONECT C03 3 C02 C04 O14 CONECT C04 3 C03 C05 O13 CONECT C05 3 C04 C06 H7 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C08 H8 H9 CONECT C08 4 C07 C09 H10 H18 CONECT C09 4 C10 C08 H11 H19 CONECT C11 4 C10 H12 H13 C12 CONECT O13 2 C04 H15 CONECT O14 2 C15 C03 CONECT C16 3 C15 C17 N21 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT N21 3 C16 O22 O23 CONECT O22 1 N21 CONECT O23 1 N21 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C01 CONECT H6 1 C02 CONECT H7 1 C05 CONECT H8 1 C07 CONECT H9 1 C07 CONECT H10 1 C08 CONECT H11 1 C09 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H15 1 O13 CONECT H16 1 C18 CONECT H17 1 C19 CONECT C12 4 C11 H14 H20 H21 CONECT H18 1 C08 CONECT H19 1 C09 CONECT H14 1 C12 CONECT H20 1 C12 CONECT H21 1 C12 END HET 1TN 44 HETNAM 1TN 5-hexyl-2-(2-nitrophenoxy)phenol FORMUL 1TN C18 H21 N1 O4 RESIDUE 1TP 58 CONECT N1' 2 C2' C6' CONECT C2' 3 N1' C2A N3' CONECT C2A 4 C2' H2A1 H2A2 H2A3 CONECT N3' 2 C2' C4' CONECT C4' 3 N3' N4' C5' CONECT N4' 3 C4' H4'1 H4'2 CONECT C5' 3 C4' C6' C7' CONECT C6' 3 N1' C5' H6' CONECT C7' 4 C5' N3 H7'1 H7'2 CONECT N3 3 C7' C2 C4 CONECT C2 4 N3 S1 C15 H2 CONECT S1 2 C2 C5 CONECT C5 4 S1 C4 C5A H5 CONECT C4 4 N3 C5 C4A H4 CONECT C4A 4 C4 H4A1 H4A2 H4A3 CONECT C5A 4 C5 C5B H5A1 H5A2 CONECT C5B 4 C5A O5G H5B1 H5B2 CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 2 P1 HO13 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 H6B1 CONECT O23 2 P2 HO23 CONECT C15 4 C2 O25 C35 C25 CONECT O25 2 C15 H25 CONECT C35 4 C15 H351 H352 H353 CONECT C25 3 C15 O35 O45 CONECT O35 1 C25 CONECT O45 2 C25 H45 CONECT H2A1 1 C2A CONECT H2A2 1 C2A CONECT H2A3 1 C2A CONECT H4'1 1 N4' CONECT H4'2 1 N4' CONECT H6' 1 C6' CONECT H7'1 1 C7' CONECT H7'2 1 C7' CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H4A1 1 C4A CONECT H4A2 1 C4A CONECT H4A3 1 C4A CONECT H5A1 1 C5A CONECT H5A2 1 C5A CONECT H5B1 1 C5B CONECT H5B2 1 C5B CONECT HO13 1 O13 CONECT H6B1 1 O22 CONECT HO23 1 O23 CONECT H25 1 O25 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H45 1 O45 END HET 1TP 58 HETNAM 1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)MET HETNAM 2 1TP HYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1,3-THI HETNAM 3 1TP AZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY-1LAMBDA~5~-D HETNAM 4 1TP IPHOSPHOX-1-EN-2-IUM 3-OXIDE FORMUL 1TP C15 H26 N4 O10 P2 S1 RESIDUE 1TQ 32 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 O2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 N2 CONECT OXT 2 C HXT CONECT O2 2 CZ2 HO2 CONECT CH3 3 N2 O1 HH3 CONECT N2 3 CH2 CH3 HN2 CONECT O1 1 CH3 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HXT 1 OXT CONECT HO2 1 O2 CONECT HH3 1 CH3 CONECT HN2 1 N2 END HET 1TQ 32 HETNAM 1TQ 6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN FORMUL 1TQ C12 H13 N3 O4 RESIDUE 1TR 46 CONECT C4 3 C5 N3 CAJ CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT CAV 3 CAW CAU H3 CONECT CAW 3 CAV CAX H4 CONECT CAX 3 CAW FAY CAZ CONECT FAY 1 CAX CONECT CAZ 3 CAX CBA H5 CONECT CBA 3 CAZ CAU H6 CONECT CAU 3 CAV CBA CAI CONECT CAI 3 CAU NAH CAJ CONECT NAH 2 CAI CAG CONECT CAG 3 NAH CAF NAK CONECT CAF 3 CAG CAE H7 CONECT CAE 3 CAF CAD CAM CONECT CAD 4 CAE NAB H8 H9 CONECT NAB 3 CAD CAC CAA CONECT CAC 4 NAB H11 H12 H13 CONECT CAA 4 NAB H14 H15 H16 CONECT CAM 3 CAE CAL H17 CONECT CAL 3 CAM NAK H18 CONECT NAK 3 CAG CAL CAJ CONECT CAJ 3 C4 CAI NAK CONECT C2 3 N1 N3 NAQ CONECT NAQ 3 C2 H19 H20 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 CAV CONECT H4 1 CAW CONECT H5 1 CAZ CONECT H6 1 CBA CONECT H7 1 CAF CONECT H8 1 CAD CONECT H9 1 CAD CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAC CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 NAQ CONECT H20 1 NAQ END HET 1TR 46 HETNAM 1TR 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[ HETNAM 2 1TR 1,2-a]pyridin-3-yl]pyrimidin-2-amine FORMUL 1TR C20 H19 F1 N6 RESIDUE 1TS 81 CONECT S8 4 C35 O1 O10 N11 CONECT CL 1 C4 CONECT C35 3 S8 C7 C3 CONECT C10 4 O9 H110 H210 H310 CONECT O9 2 C10 C5 CONECT C5 3 O9 C6 C4 CONECT O1 1 S8 CONECT O10 1 S8 CONECT C7 3 C35 C6 H7 CONECT C3 3 C35 C4 H3 CONECT C6 3 C5 C7 H6 CONECT C4 3 CL C5 C3 CONECT C13 3 O14 C45 N15 CONECT N11 3 S8 C45 HN11 CONECT O14 1 C13 CONECT C15 4 C31 N14 H115 H215 CONECT C31 3 C15 C32 C9 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C44 H33 CONECT C44 3 C33 C8 C40 CONECT C8 3 C44 C9 H8 CONECT C9 3 C31 C8 H9 CONECT C40 2 C44 N63 CONECT N63 1 C40 CONECT C45 4 C13 N11 C12 H45 CONECT C12 4 C45 C46 H112 H212 CONECT C46 3 C12 O22 N14 CONECT O22 1 C46 CONECT N14 3 C15 C46 HN14 CONECT N15 3 C13 C16 C2 CONECT C16 4 N15 C17 C34 H16 CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT C34 4 C16 C1 H134 H234 CONECT C1 4 C34 C2 H11 H21 CONECT C2 4 N15 C1 H12 H22 CONECT N19 3 C17 C20 HN19 CONECT C20 4 N19 C21 H120 H220 CONECT C21 3 C20 C26 C22 CONECT C26 3 C21 C25 H26 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C27 C23 CONECT C27 3 C24 N29 N28 CONECT N29 2 C27 H129 CONECT N28 3 C27 H128 H228 CONECT C23 3 C24 C22 H23 CONECT C22 3 C21 C23 H22A CONECT H110 1 C10 CONECT H210 1 C10 CONECT H310 1 C10 CONECT H7 1 C7 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HN11 1 N11 CONECT H115 1 C15 CONECT H215 1 C15 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H45 1 C45 CONECT H112 1 C12 CONECT H212 1 C12 CONECT HN14 1 N14 CONECT H16 1 C16 CONECT H134 1 C34 CONECT H234 1 C34 CONECT H11 1 C1 CONECT H21 1 C1 CONECT H12 1 C2 CONECT H22 1 C2 CONECT HN19 1 N19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H129 1 N29 CONECT H128 1 N28 CONECT H228 1 N28 CONECT H23 1 C23 CONECT H22A 1 C22 END HET 1TS 81 HETNAM 1TS (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-ch HETNAM 2 1TS loro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)m HETNAM 3 1TS ethyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide FORMUL 1TS C32 H34 Cl1 N7 O6 S1 RESIDUE 1TT 53 CONECT C1 3 C2 N5 O12 CONECT C2 4 C1 C3 H1 H2 CONECT C3 3 C2 N4 N11 CONECT C8 4 C9 C13 N7 H3 CONECT C9 4 C8 C10 H4 H5 CONECT C10 4 C9 N5 H6 H7 CONECT C13 4 C8 F14 F15 F16 CONECT C20 4 C21 O19 H8 H9 CONECT C21 4 C20 C30 N11 H10 CONECT C22 4 N7 C23 H11 H12 CONECT C24 3 C23 C25 H13 CONECT C30 4 C21 H14 H15 H16 CONECT N4 2 C3 C6 CONECT N5 3 C1 C10 C6 CONECT C6 4 N4 N5 N7 H17 CONECT N7 3 C8 C22 C6 CONECT N11 3 C3 C21 C17 CONECT O12 1 C1 CONECT F14 1 C13 CONECT F15 1 C13 CONECT F16 1 C13 CONECT C17 4 N11 C18 H19 H20 CONECT C18 4 C17 O19 H21 H22 CONECT O19 2 C20 C18 CONECT C23 3 C22 C24 C28 CONECT C25 3 C24 C26 CL1 CONECT C26 3 C25 N27 H23 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H24 CONECT CL1 1 C25 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C30 CONECT H17 1 C6 CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C26 CONECT H24 1 C28 END HET 1TT 53 HETNAM 1TT (8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-meth HETNAM 2 1TT ylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahyd HETNAM 3 1TT ro-3H-pyrimido[1,2-a]pyrimidin-4-one FORMUL 1TT C19 H23 Cl1 F3 N5 O2 RESIDUE 1TU 30 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C10 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 F7 CONECT C5 3 C4 C6 O9 CONECT C6 3 C1 C5 F8 CONECT C10 4 C2 C11 H3 H4 CONECT C11 3 C10 C15 N12 CONECT C13 3 N14 C17 N12 CONECT O18 2 C15 H5 CONECT C15 3 C11 O18 N14 CONECT N14 3 C13 C15 C16 CONECT C16 4 N14 H6 H7 H8 CONECT C17 4 C13 H9 H10 H11 CONECT N12 2 C11 C13 CONECT F8 1 C6 CONECT O9 2 C5 H12 CONECT F7 1 C4 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 O9 CONECT H5 1 O18 END HET 1TU 30 HETNAM 1TU 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidaz HETNAM 2 1TU ol-5-ol FORMUL 1TU C12 H12 F2 N2 O2 RESIDUE 1TW 41 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H1 CONECT N1 3 C6 C2 H2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H3 H4 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 N9 CONECT N9 3 C8 C4 C1' CONECT C1' 4 N9 O4' C2' H5 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' SE2 C3' H6 CONECT SE2 2 C2' CA' CONECT CA' 4 SE2 H7 H8 H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 O4' C3' C5' H12 CONECT C5' 4 C4' O5' H13 H14 CONECT O5' 2 C5' P CONECT P 4 O5' OP1 OP2 OP3 CONECT OP1 1 P CONECT OP2 2 P H16 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 CA' CONECT H8 1 CA' CONECT H9 1 CA' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 C5' CONECT H14 1 C5' CONECT H16 1 OP2 CONECT OP3 2 P H15 CONECT H15 1 OP3 END HET 1TW 41 HETNAM 1TW 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-ar HETNAM 2 1TW abinofuranosyl)-1,9-dihydro-6H-purin-6-one FORMUL 1TW C11 H16 N5 O7 P1 Se1 RESIDUE 1TX 28 CONECT C 3 O CA OXT CONECT C21 4 C22 CA H5 H6 CONECT C22 4 C21 C23 H7 H8 CONECT C24 4 C23 C25 H9 H10 CONECT C26 4 O14 H11 H12 H13 CONECT O 1 C CONECT CA 4 C C21 N HA CONECT N 3 CA H H2 CONECT C23 4 C22 C24 H34 H35 CONECT C25 3 C24 O13 O14 CONECT O13 1 C25 CONECT O14 2 C26 C25 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT HA 1 CA CONECT H 1 N CONECT H34 1 C23 CONECT H35 1 C23 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 1TX 28 HETNAM 1TX (2S)-2-amino-7-methoxy-7-oxoheptanoic acid FORMUL 1TX C8 H15 N O4 RESIDUE 1TY 41 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG HB2 HB3 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG OX1 CE1 CONECT OX1 1 CD1 CONECT CE1 3 CD1 CZ HE1 CONECT CD2 3 CG CE2 HD2 CONECT CE2 3 CD2 NX1 CZ CONECT NX1 2 CE2 C1 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT C3' 3 C2' C4' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C6' C2 CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C2 4 C1' C1 H21 H22 CONECT C1 4 NX1 C2 H11 H12 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HH 1 OH CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT HXT 1 OXT END HET 1TY 41 HETNAM 1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO]CYCLOHE HETNAM 2 1TY XA-1,4-DIEN-1-YL}ALANINE FORMUL 1TY C17 H18 N2 O4 RESIDUE 1TZ 50 CONECT C18 3 C01 N24 H1 CONECT C01 3 C18 C02 C08 CONECT C02 3 C01 C03 C04 CONECT C03 4 C02 H2 H3 H4 CONECT C04 3 C02 C05 H5 CONECT C05 3 C04 C06 C07 CONECT C06 4 C05 H6 H7 H8 CONECT C07 3 C05 C08 H9 CONECT C08 3 C01 C07 C09 CONECT C09 4 C08 H10 H11 H12 CONECT N24 2 C18 N01 CONECT N01 3 N24 C23 H13 CONECT C23 3 N01 O23 C11 CONECT O23 1 C23 CONECT C11 4 C23 N22 C10 H14 CONECT N22 3 C11 H15 H16 CONECT C10 4 C11 C12 H18 H19 CONECT C12 3 C10 C2 C CONECT C2 3 C12 N23 H20 CONECT N23 3 C2 C13 H21 CONECT C13 3 N23 C14 C CONECT C14 3 C13 C15 H22 CONECT C15 3 C14 C16 H23 CONECT C16 3 C15 C17 H24 CONECT C17 3 C16 C H25 CONECT C 3 C12 C13 C17 CONECT H1 1 C18 CONECT H2 1 C03 CONECT H3 1 C03 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C06 CONECT H9 1 C07 CONECT H10 1 C09 CONECT H11 1 C09 CONECT H12 1 C09 CONECT H13 1 N01 CONECT H14 1 C11 CONECT H15 1 N22 CONECT H16 1 N22 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C2 CONECT H21 1 N23 CONECT H22 1 C14 CONECT H23 1 C15 CONECT H24 1 C16 CONECT H25 1 C17 END HET 1TZ 50 HETSYN 1TZ (2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylp HETSYN 2 1TZ henyl)methyleneamino]propanamide HETNAM 1TZ (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethyl HETNAM 2 1TZ phenyl)methylideneamino]propanamide FORMUL 1TZ C21 H24 N4 O1 RESIDUE 1U0 53 CONECT O3B 2 PB H1 CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB H2 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O7 CONECT O1A 1 PA CONECT O2A 2 PA H3 CONECT O7 2 PA C7 CONECT C7 4 O7 C6 H4 H5 CONECT C6 4 C7 C5 H6 H7 CONECT C5 3 C6 C4 S1 CONECT C4 3 C5 CM4 C3 CONECT CM4 4 C4 H8 H9 H10 CONECT S1 2 C5 C2 CONECT C2 3 S1 C8 C3 CONECT C8 4 C2 O9 C9 H11 CONECT O9 2 C8 H12 CONECT C3 3 C4 C2 C7' CONECT C7' 4 C3 C5' H13 H14 CONECT C5' 3 C7' C6' C4' CONECT C6' 3 C5' N1' H15 CONECT N1' 2 C6' C2' CONECT C2' 3 N1' CM2 N3' CONECT CM2 4 C2' H16 H17 H18 CONECT N3' 2 C2' C4' CONECT C4' 3 C5' N3' N4' CONECT N4' 3 C4' H19 H20 CONECT C9 4 C8 O10 H21 H22 CONECT O10 2 C9 H23 CONECT H1 1 O3B CONECT H2 1 O2B CONECT H3 1 O2A CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 CM4 CONECT H9 1 CM4 CONECT H10 1 CM4 CONECT H11 1 C8 CONECT H12 1 O9 CONECT H13 1 C7' CONECT H14 1 C7' CONECT H15 1 C6' CONECT H16 1 CM2 CONECT H17 1 CM2 CONECT H18 1 CM2 CONECT H19 1 N4' CONECT H20 1 N4' CONECT H21 1 C9 CONECT H22 1 C9 CONECT H23 1 O10 END HET 1U0 53 HETNAM 1U0 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1 HETNAM 2 1U0 ,2-dihydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydro HETNAM 3 1U0 gen diphosphate FORMUL 1U0 C15 H23 N3 O9 P2 S1 RESIDUE 1U1 17 CONECT C01 3 C02 C05 H1 CONECT C02 3 C01 C03 S10 CONECT C03 3 C02 S04 C07 CONECT S04 2 C03 C05 CONECT C05 3 C01 S04 CL6 CONECT CL6 1 C05 CONECT C07 3 C03 O08 O09 CONECT O08 2 C07 H2 CONECT O09 1 C07 CONECT S10 4 C02 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 S10 H3 H4 CONECT H1 1 C01 CONECT H2 1 O08 CONECT H3 1 N13 CONECT H4 1 N13 END HET 1U1 17 HETNAM 1U1 5-chloro-3-sulfamoylthiophene-2-carboxylic acid FORMUL 1U1 C5 H4 Cl1 N1 O4 S2 RESIDUE 1U2 39 CONECT O 1 C8 CONECT C8 3 O N4 N3 CONECT N4 3 C8 C9 H8 CONECT C9 3 N4 C14 C10 CONECT C14 3 C9 C13 H13 CONECT C13 3 C14 C12 H12 CONECT C12 3 C13 C11 H11 CONECT C11 3 C12 C10 H10 CONECT C10 3 C9 C11 H9 CONECT N3 3 C8 C7 H7 CONECT C7 3 N3 C6 C15 CONECT C6 3 C7 C5 H6 CONECT C15 3 C7 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C5 C18 CONECT C5 3 C6 C17 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H4 CONECT C18 3 C17 C2 H16 CONECT C2 3 C3 C18 C1 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 H3 H2 CONECT N1 2 C1 H1 CONECT H8 1 N4 CONECT H13 1 C14 CONECT H12 1 C13 CONECT H11 1 C12 CONECT H10 1 C11 CONECT H9 1 C10 CONECT H7 1 N3 CONECT H6 1 C6 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H16 1 C18 CONECT H3 1 N2 CONECT H2 1 N2 CONECT H1 1 N1 END HET 1U2 39 HETNAM 1U2 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide FORMUL 1U2 C18 H16 N4 O1 RESIDUE 1U3 31 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 O06 CONECT C03 3 C02 C04 C14 CONECT C04 3 C03 N05 C07 CONECT N05 2 C04 O06 CONECT O06 2 C02 N05 CONECT C07 3 C04 C08 C12 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 H6 CONECT C11 3 C10 C12 H7 CONECT C12 3 C07 C11 CL1 CONECT CL1 1 C12 CONECT C14 3 C03 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H8 CONECT C17 4 N16 C18 H9 H10 CONECT C18 3 C17 O19 O20 CONECT O19 1 C18 CONECT O20 2 C18 H11 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 N16 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 O20 END HET 1U3 31 HETNAM 1U3 N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbony HETNAM 2 1U3 l}glycine FORMUL 1U3 C13 H11 Cl1 N2 O4 RESIDUE 1U4 67 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C9 C7 CONECT C7 4 O8 C6 H7 H7A CONECT C6 3 C7 C4 C61 CONECT C4 3 C6 C2 H4 CONECT C2 3 C4 C1 H2 CONECT C1 3 C2 C63 H1 CONECT C63 3 C1 C61 H63 CONECT C61 3 C6 C63 H61 CONECT N11 3 C9 C12 HN11 CONECT C12 4 N11 P13 H12 H12A CONECT P13 4 C12 O54 O55 N14 CONECT O54 1 P13 CONECT O55 2 P13 HO55 CONECT N14 3 P13 C15 HN14 CONECT C15 4 N14 C16 C38 H15 CONECT C16 3 C15 O17 N18 CONECT O17 1 C16 CONECT C38 4 C15 C41 H38 H38A CONECT C41 3 C38 C42 C50 CONECT C42 3 C41 C44 H42 CONECT C50 3 C41 C48 H50 CONECT C44 3 C42 C46 H44 CONECT C48 3 C50 C46 H48 CONECT C46 3 C44 C48 H46 CONECT N18 3 C16 C19 HN18 CONECT C19 4 N18 C33 C20 H19 CONECT C33 3 C19 O34 O35 CONECT O34 1 C33 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C26 C22 H21 CONECT C26 4 C21 H26 H26A H26B CONECT C22 4 C21 H22 H22A H22B CONECT O35 2 C33 HO35 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H63 1 C63 CONECT H61 1 C61 CONECT HN11 1 N11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HO55 1 O55 CONECT HN14 1 N14 CONECT H15 1 C15 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H42 1 C42 CONECT H50 1 C50 CONECT H44 1 C44 CONECT H48 1 C48 CONECT H46 1 C46 CONECT HN18 1 N18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HO35 1 O35 END HET 1U4 67 HETNAM 1U4 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)pho HETNAM 2 1U4 sphoryl]-L-phenylalanyl-L-leucine FORMUL 1U4 C24 H32 N3 O7 P1 RESIDUE 1U5 28 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 C03 C04 C08 CONECT C03 4 C02 H4 H5 H6 CONECT C04 4 C02 C05 C06 C13 CONECT C05 4 C04 H7 H8 H9 CONECT C06 4 C04 C07 H10 H11 CONECT C07 4 C06 C08 H12 H13 CONECT C08 4 C02 C07 C09 O12 CONECT C09 3 C08 O10 O11 CONECT O10 2 C09 H14 CONECT O11 1 C09 CONECT O12 2 C08 C13 CONECT C13 3 C04 O12 O14 CONECT O14 1 C13 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C03 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C06 CONECT H11 1 C06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 O10 END HET 1U5 28 HETNAM 1U5 (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan HETNAM 2 1U5 e-1-carboxylic acid FORMUL 1U5 C10 H14 O4 RESIDUE 1U6 25 CONECT C01 4 C02 H1 H2 H3 CONECT C02 4 C01 N03 H4 H5 CONECT N03 3 C02 C04 C12 CONECT C04 3 N03 O05 C06 CONECT O05 1 C04 CONECT C06 4 C04 C07 H6 H7 CONECT C07 3 C06 O08 N09 CONECT O08 1 C07 CONECT N09 3 C07 C10 C12 CONECT C10 4 N09 C11 H8 H9 CONECT C11 4 C10 H10 H11 H12 CONECT C12 3 N03 N09 S13 CONECT S13 1 C12 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C02 CONECT H5 1 C02 CONECT H6 1 C06 CONECT H7 1 C06 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 END HET 1U6 25 HETNAM 1U6 1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione FORMUL 1U6 C8 H12 N2 O2 S1 RESIDUE 1U7 38 CONECT C01 4 C02 C06 N17 H1 CONECT C02 4 C01 C03 H2 H3 CONECT C03 4 C02 C04 H4 H5 CONECT C04 4 C03 C05 H6 H7 CONECT C05 4 C04 C06 H8 H9 CONECT C06 4 C01 C05 C07 H10 CONECT C07 4 C06 O08 C09 C15 CONECT O08 2 C07 H11 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H12 CONECT C11 3 C10 C12 H13 CONECT C12 3 C11 C13 H14 CONECT C13 3 C12 C14 H15 CONECT C14 3 C09 C13 H16 CONECT C15 4 C07 C16 H17 H18 CONECT C16 4 C15 N17 H19 H20 CONECT N17 3 C01 C16 H21 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C02 CONECT H4 1 C03 CONECT H5 1 C03 CONECT H6 1 C04 CONECT H7 1 C04 CONECT H8 1 C05 CONECT H9 1 C05 CONECT H10 1 C06 CONECT H11 1 O08 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C16 CONECT H20 1 C16 CONECT H21 1 N17 END HET 1U7 38 HETNAM 1U7 (4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol FORMUL 1U7 C15 H21 N1 O1 RESIDUE 1U8 37 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O C9 CONECT O 1 C CONECT CB 4 CA CG H5 H6 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H7 CONECT C9 4 C H8 H9 O1 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 OD2 CONECT H8 1 C9 CONECT H9 1 C9 CONECT O1 2 C9 C2 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 C3 C7 CONECT C3 3 C1 C4 C10 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 C6 H11 CONECT C6 3 C5 C7 H12 CONECT C7 3 C1 C6 C8 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT C8 4 C7 H3 H13 H14 CONECT C10 4 C3 H15 H16 H17 CONECT H3 1 C8 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 END HET 1U8 37 HETNAM 1U8 (3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoi HETNAM 2 1U8 c acid FORMUL 1U8 C14 H17 N O5 RESIDUE 1U9 44 CONECT O 2 C16 H16 CONECT C16 4 O C15 H14 H15 CONECT C15 4 C16 C14 H13 H12 CONECT C14 3 C15 C13 C17 CONECT C13 3 C14 C12 H11 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H9 CONECT C17 3 C14 C10 H17 CONECT C10 3 C11 C17 C9 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C8 C6 C18 CONECT C6 3 C7 C5 H6 CONECT C18 3 C7 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C5 C21 CONECT C5 3 C6 C20 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H4 CONECT C21 3 C20 C2 H20 CONECT C2 3 C3 C21 C1 CONECT C1 3 C2 N2 N1 CONECT N2 3 C1 H3 H2 CONECT N1 2 C1 H1 CONECT H16 1 O CONECT H14 1 C16 CONECT H15 1 C16 CONECT H13 1 C15 CONECT H12 1 C15 CONECT H11 1 C13 CONECT H10 1 C12 CONECT H9 1 C11 CONECT H17 1 C17 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C6 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H5 1 C4 CONECT H4 1 C3 CONECT H20 1 C21 CONECT H3 1 N2 CONECT H2 1 N2 CONECT H1 1 N1 END HET 1U9 44 HETNAM 1U9 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene- HETNAM 2 1U9 2-carboximidamide FORMUL 1U9 C21 H20 N2 O1 RESIDUE 1UA 35 CONECT O17 1 C6 CONECT C6 3 O17 C5 N19 CONECT C5 3 C6 C4 C3 CONECT C4 3 C5 C2 N18 CONECT C2 4 C4 C1 H1 H15 CONECT C3 4 C5 C1 H2 H3 CONECT C1 4 C2 C3 H4 H16 CONECT N19 3 C6 C7 H5 CONECT C7 3 N19 N18 S16 CONECT N18 2 C4 C7 CONECT S16 2 C7 C8 CONECT C8 4 S16 C9 H6 H7 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 C13 H8 CONECT C13 3 C11 C14 H9 CONECT C14 3 C13 C15 C12 CONECT C15 4 C14 H10 H11 H12 CONECT C12 3 C14 C10 H13 CONECT C10 3 C9 C12 H14 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C1 CONECT H5 1 N19 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C12 CONECT H14 1 C10 CONECT H15 1 C2 CONECT H16 1 C1 END HET 1UA 35 HETNAM 1UA 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cycl HETNAM 2 1UA openta[d]pyrimidin-4-one FORMUL 1UA C15 H16 N2 O1 S1 RESIDUE 1UC 20 CONECT O3 2 C6 H1 CONECT C6 3 O3 O4 C2 CONECT O4 1 C6 CONECT C2 3 C6 C C3 CONECT C 3 C2 C1 N CONECT C1 3 C O1 O CONECT O1 1 C1 CONECT O 2 C1 H4 CONECT N 3 C H5 H6 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 O2 H12 CONECT O2 1 C5 CONECT H1 1 O3 CONECT H4 1 O CONECT H5 1 N CONECT H6 1 N CONECT H8 1 C3 CONECT H10 1 C4 CONECT H12 1 C5 END HET 1UC 20 HETNAM 1UC (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic HETNAM 2 1UC acid FORMUL 1UC C7 H7 N1 O5 RESIDUE 1UD 53 CONECT C1 3 C2 C8 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 C7 H2 H3 CONECT C7 4 C6 C24 H4 H5 CONECT C8 3 C1 C5 N9 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 H6 H7 CONECT N12 3 C10 C13 H8 CONECT C13 3 C1 N12 O14 CONECT O14 1 C13 CONECT N15 3 C3 C17 H9 CONECT N16 2 C4 C17 CONECT C17 3 N15 N16 N18 CONECT N18 3 C17 C19 H11 CONECT C19 4 N18 H12 H13 H14 CONECT C20 4 O21 O23 C27 H15 CONECT O21 2 C20 C22 CONECT C22 4 O21 H16 H17 H18 CONECT O23 2 C20 C24 CONECT C24 4 C7 O23 C25 H19 CONECT C25 4 C24 O26 C27 H20 CONECT O26 2 C25 C26 CONECT C26 4 O26 H21 H22 H23 CONECT C27 4 C20 C25 O28 H24 CONECT O28 2 C27 H25 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 N12 CONECT H9 1 N15 CONECT H11 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C26 CONECT H23 1 C26 CONECT H24 1 C27 CONECT H25 1 O28 END HET 1UD 53 HETNAM 1UD methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H- HETNAM 2 1UD imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-b HETNAM 3 1UD eta-D-ribo-hexofuranoside FORMUL 1UD C18 H24 N6 O5 RESIDUE 1UE 34 CONECT C2 3 N1 O1 C1 CONECT C3 3 N3 N2 N1 CONECT C4 3 N4 N3 C1 CONECT C9 3 C8 C1' H1 CONECT C8 3 C9 C7 H2 CONECT C7 3 C8 C5 H3 CONECT C5 3 C7 N4 C6 CONECT N4 3 C4 C5 H4 CONECT N3 2 C3 C4 CONECT N2 3 C3 H5 H6 CONECT N1 3 C2 C3 H7 CONECT O1 1 C2 CONECT C1 3 C2 C4 C6 CONECT C6 3 C5 C1 C1' CONECT C1' 3 C9 C6 S1 CONECT S1 2 C1' C2' CONECT C2' 3 S1 C3' C7' CONECT C3' 3 C2' C4' H8 CONECT C4' 3 C3' C5' H9 CONECT C5' 3 C4' C6' H10 CONECT C6' 3 C5' C7' H11 CONECT C7' 3 C2' C6' H12 CONECT H1 1 C9 CONECT H2 1 C8 CONECT H3 1 C7 CONECT H4 1 N4 CONECT H5 1 N2 CONECT H6 1 N2 CONECT H7 1 N1 CONECT H8 1 C3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C6' CONECT H12 1 C7' END HET 1UE 34 HETNAM 1UE 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5- HETNAM 2 1UE b]indol-4-one FORMUL 1UE C16 H12 N4 O1 S1 RESIDUE 1UF 50 CONECT OE1 2 CD H1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB C N H6 CONECT C 3 CA O OXT CONECT O 2 C H7 CONECT OXT 1 C CONECT N 3 CA CAV H8 CONECT CAV 3 N OAE CBA CONECT OAE 1 CAV CONECT CBA 3 CAV CAZ CAK CONECT CAZ 3 CBA CL1 CAL CONECT CL1 1 CAZ CONECT CAL 3 CAZ CAY H9 CONECT CAK 3 CBA CAJ H10 CONECT CAJ 3 CAK CAY H11 CONECT CAY 3 CAL CAJ SAS CONECT SAS 2 CAY CBB CONECT CBB 3 SAS CBE CAX CONECT CBE 3 CBB CBC CBD CONECT CBC 3 CBE OAF NAQ CONECT OAF 1 CBC CONECT NAQ 3 CBC CAW H12 CONECT CAW 3 NAQ NAB NAO CONECT NAB 3 CAW H13 H14 CONECT NAO 2 CAW CBD CONECT CBD 3 CBE NAO NAR CONECT NAR 3 CBD CAX H15 CONECT CAX 3 CBB NAR CAA CONECT CAA 4 CAX H16 H17 H18 CONECT H1 1 OE1 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 O CONECT H8 1 N CONECT H9 1 CAL CONECT H10 1 CAK CONECT H11 1 CAJ CONECT H12 1 NAQ CONECT H13 1 NAB CONECT H14 1 NAB CONECT H15 1 NAR CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 1UF 50 HETNAM 1UF N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2, HETNAM 2 1UF 3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutami HETNAM 3 1UF c acid FORMUL 1UF C19 H18 Cl1 N5 O6 S1 RESIDUE 1UG 40 CONECT CAG 3 CAE CAR H1 CONECT CAE 3 CAG CAJ H2 CONECT CAJ 3 CAE CAU H3 CONECT CAU 3 CAJ CAI CAX CONECT CAI 3 CAU CAC H4 CONECT CAC 3 CAI CAD H5 CONECT CAD 3 CAC CAL H6 CONECT CAL 3 CAD CAX H7 CONECT CAX 3 CAU CAL CAR CONECT CAR 3 CAG CAX SAP CONECT SAP 2 CAR CAS CONECT CAS 3 SAP CAY CAH CONECT CAY 3 CAS CAZ CAV CONECT CAZ 3 CAY CAT CAW CONECT CAT 3 CAZ OAB NAN CONECT OAB 1 CAT CONECT NAN 3 CAT CAQ H8 CONECT CAQ 3 NAN NAA NAM CONECT NAA 3 CAQ H9 H10 CONECT NAM 2 CAQ CAW CONECT CAW 3 CAZ NAM NAO CONECT NAO 3 CAW CAV H11 CONECT CAV 3 CAY NAO CAK CONECT CAK 3 CAV CAF H12 CONECT CAF 3 CAK CAH H13 CONECT CAH 3 CAS CAF H14 CONECT H1 1 CAG CONECT H2 1 CAE CONECT H3 1 CAJ CONECT H4 1 CAI CONECT H5 1 CAC CONECT H6 1 CAD CONECT H7 1 CAL CONECT H8 1 NAN CONECT H9 1 NAA CONECT H10 1 NAA CONECT H11 1 NAO CONECT H12 1 CAK CONECT H13 1 CAF CONECT H14 1 CAH END HET 1UG 40 HETNAM 1UG 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[ HETNAM 2 1UG 4,5-b]indol-4-one FORMUL 1UG C20 H14 N4 O1 S1 RESIDUE 1UH 51 CONECT N19 3 C18 H1 H2 CONECT C18 3 N19 C12 N17 CONECT C12 3 C18 O11 C13 CONECT O11 2 C12 C10 CONECT N17 2 C18 C16 CONECT C16 3 N17 C15 H3 CONECT C15 3 C16 C13 C20 CONECT C13 3 C12 C15 C14 CONECT C14 3 C13 C10 H4 CONECT C10 3 O11 C14 C3 CONECT C3 3 C10 C5 C1 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H7 CONECT C1 3 C3 S9 C2 CONECT S9 2 C1 C8 CONECT C8 3 S9 C7 H8 CONECT C7 3 C8 C2 H9 CONECT C2 3 C4 C1 C7 CONECT C20 3 C15 C24 C21 CONECT C24 3 C20 N23 H10 CONECT N23 3 C24 N22 C25 CONECT N22 2 N23 C21 CONECT C21 3 C20 N22 H11 CONECT C25 4 N23 C30 C26 H12 CONECT C30 4 C25 C29 H13 H14 CONECT C29 4 C30 N28 H15 H16 CONECT N28 3 C29 C27 H17 CONECT C27 4 N28 C26 H19 H20 CONECT C26 4 C25 C27 H21 H22 CONECT H1 1 N19 CONECT H2 1 N19 CONECT H3 1 C16 CONECT H4 1 C14 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C4 CONECT H8 1 C8 CONECT H9 1 C7 CONECT H10 1 C24 CONECT H11 1 C21 CONECT H12 1 C25 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 N28 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C26 CONECT H22 1 C26 END HET 1UH 51 HETNAM 1UH 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyraz HETNAM 2 1UH ol-4-yl]furo[2,3-c]pyridin-7-amine FORMUL 1UH C23 H21 N5 O1 S1 RESIDUE 1UI 63 CONECT O1 1 C12 CONECT C24 4 C23 C25 H1 H2 CONECT O2 1 C26 CONECT C23 4 C24 C25 C21 H3 CONECT C22 2 C21 N4 CONECT N2 2 C13 C17 CONECT C12 3 O1 N1 C13 CONECT C5 3 C1 C4 H4 CONECT C2 3 C1 N H5 CONECT C1 3 C5 C2 O CONECT C 4 O H6 H7 H8 CONECT N1 3 C12 C11 H9 CONECT N 2 C2 C3 CONECT C3 3 N C4 H10 CONECT C4 3 C5 C3 C6 CONECT C6 3 C4 C7 C27 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 F CONECT C25 4 C24 C23 H12 H13 CONECT C26 3 O2 C21 N3 CONECT C27 3 C6 C10 H14 CONECT C9 3 C8 C10 H15 CONECT C10 3 C27 C9 C11 CONECT C11 4 N1 C10 H16 H17 CONECT C13 3 N2 C12 C14 CONECT C14 3 C13 C15 H18 CONECT C15 3 C14 C16 N3 CONECT C16 3 C15 C17 H19 CONECT C17 3 N2 C16 C18 CONECT C18 4 C17 H20 H21 H22 CONECT O 2 C1 C CONECT C19 4 C20 N3 H23 H24 CONECT C20 4 C19 C21 H25 H26 CONECT C21 4 C23 C22 C26 C20 CONECT F 1 C8 CONECT N3 3 C26 C15 C19 CONECT N4 1 C22 CONECT H1 1 C24 CONECT H2 1 C24 CONECT H3 1 C23 CONECT H4 1 C5 CONECT H5 1 C2 CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C CONECT H9 1 N1 CONECT H10 1 C3 CONECT H11 1 C7 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C27 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C11 CONECT H18 1 C14 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 C20 CONECT H26 1 C20 END HET 1UI 63 HETNAM 1UI 4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidi HETNAM 2 1UI n-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl HETNAM 3 1UI ]methyl]-6-methyl-pyridine-2-carboxamide FORMUL 1UI C28 H26 F N5 O3 RESIDUE 1UJ 27 CONECT O2 1 C7 CONECT C7 3 O2 C8 N1 CONECT C8 4 C7 H1 H2 H3 CONECT N1 3 C7 C6 H4 CONECT C6 3 N1 N S CONECT N 2 C6 C5 CONECT S 2 C6 C9 CONECT C9 3 S C5 C10 CONECT C5 3 N C9 C4 CONECT C4 3 C5 C3 H5 CONECT C3 3 C4 C2 H6 CONECT C10 3 C9 C2 H7 CONECT C2 3 C3 C10 C1 CONECT C1 3 C2 O1 O CONECT O1 1 C1 CONECT O 2 C1 C CONECT C 4 O H8 H9 H10 CONECT H1 1 C8 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N1 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C10 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C END HET 1UJ 27 HETNAM 1UJ methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate FORMUL 1UJ C11 H10 N2 O3 S1 RESIDUE 1UK 36 CONECT F2 1 C14 CONECT C14 4 F2 F F1 C12 CONECT F 1 C14 CONECT F1 1 C14 CONECT C12 3 C14 C11 C13 CONECT C11 3 C12 N4 N3 CONECT N4 3 C11 H1 H2 CONECT N3 2 C11 C10 CONECT C10 3 N3 C9 H3 CONECT C13 3 C12 C9 H4 CONECT C9 3 C10 C13 C5 CONECT C5 3 C9 C4 C6 CONECT C4 3 C5 N1 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 N1 N2 CONECT N1 3 C4 C8 C3 CONECT C3 3 N1 C2 H8 CONECT N2 2 C8 C2 CONECT C2 3 C3 N2 N CONECT N 3 C2 C1 H9 CONECT C1 3 N O C CONECT O 1 C1 CONECT C 4 C1 H10 H11 H12 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H3 1 C10 CONECT H4 1 C13 CONECT H5 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C3 CONECT H9 1 N CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C END HET 1UK 36 HETNAM 1UK N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1 HETNAM 2 1UK ,2-a]pyridin-2-yl}acetamide FORMUL 1UK C15 H12 F3 N5 O1 RESIDUE 1UL 54 CONECT O1 1 C1 CONECT C1 3 O1 C23 N1 CONECT C23 4 C1 H1 H2 H3 CONECT N1 3 C1 C22 C2 CONECT C22 4 N1 C21 H4 H5 CONECT C21 4 C22 C4 H6 H7 CONECT C4 4 C21 C3 N2 H8 CONECT C3 4 C4 C2 H9 H10 CONECT C2 4 N1 C3 H11 H12 CONECT N2 3 C4 C7 N3 CONECT C7 3 N2 C6 H13 CONECT C6 3 C7 C5 C8 CONECT C5 3 C6 N3 H14 CONECT N3 2 N2 C5 CONECT C8 3 C6 C14 C9 CONECT C14 3 C8 N4 H15 CONECT N4 2 C14 C13 CONECT C13 3 N4 N5 C12 CONECT N5 3 C13 H16 H17 CONECT C12 3 C13 C9 O2 CONECT C9 3 C8 C12 C10 CONECT O2 2 C12 C11 CONECT C11 3 O2 C10 C15 CONECT C10 3 C9 C11 H18 CONECT C15 3 C11 C20 C16 CONECT C20 3 C15 S C19 CONECT S 2 C20 N7 CONECT N7 2 S N6 CONECT N6 2 N7 C19 CONECT C19 3 C20 N6 C18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C16 H20 CONECT C16 3 C15 C17 H21 CONECT H1 1 C23 CONECT H2 1 C23 CONECT H3 1 C23 CONECT H4 1 C22 CONECT H5 1 C22 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C2 CONECT H13 1 C7 CONECT H14 1 C5 CONECT H15 1 C14 CONECT H16 1 N5 CONECT H17 1 N5 CONECT H18 1 C10 CONECT H19 1 C18 CONECT H20 1 C17 CONECT H21 1 C16 END HET 1UL 54 HETNAM 1UL 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3 HETNAM 2 1UL -c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanon HETNAM 3 1UL e FORMUL 1UL C23 H21 N7 O2 S1 RESIDUE 1UN 85 CONECT C1 4 C2 C6 C10 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 4 C2 C4 H31A H32A CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 H61 H62 CONECT N7 3 C8 C10 C18 CONECT C8 4 N7 C9 C11 H8 CONECT C9 4 C2 C8 H91 H92 CONECT C10 4 C1 N7 H101 H102 CONECT C11 3 C8 N12 O17 CONECT N12 3 C11 C13 HNC CONECT C13 4 N12 C14 C15 C16 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 H151 H152 H153 CONECT C16 4 C13 H161 H162 H163 CONECT O17 1 C11 CONECT C18 4 N7 C19 H181 H182 CONECT C19 4 C18 C20 O21 H19 CONECT C20 4 C19 N22 C23 H20 CONECT O21 2 C19 HOL CONECT N22 3 C20 C24 HNM CONECT C23 4 C20 S74 H231 H232 CONECT C24 3 N22 O25 C29 CONECT O25 1 C24 CONECT C29 3 C24 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 O38 CONECT C34 3 C29 C33 C39 CONECT O38 2 C33 HO CONECT C39 4 C34 H391 H392 H393 CONECT S74 2 C23 C77 CONECT C77 3 S74 C78 C82 CONECT C78 3 C77 C79 H78 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C82 H81 CONECT C82 3 C77 C81 H82 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H31A 1 C3 CONECT H32A 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT HNC 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HOL 1 O21 CONECT HNM 1 N22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT HO 1 O38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H78 1 C78 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H81 1 C81 CONECT H82 1 C82 END HET 1UN 85 HETSYN 1UN NELFINAVIR MESYLATE AG1343 HETNAM 1UN 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHEN HETNAM 2 1UN YL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC HETNAM 3 1UN ACID TERT-BUTYLAMIDE FORMUL 1UN C32 H45 N3 O4 S1 RESIDUE 1UO 51 CONECT O1 2 C2 H1 CONECT C2 4 O1 C4 C9 H2 CONECT C4 4 C2 C5 H3 H4 CONECT C5 4 C4 C6 H5 H6 CONECT C6 4 C5 C8 N10 H7 CONECT C8 4 C6 C9 H8 H9 CONECT C9 4 C2 C8 H10 H11 CONECT N10 3 C6 C11 N14 CONECT C11 3 N10 C12 H12 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 N14 H13 CONECT N14 2 N10 C13 CONECT C15 3 C12 C16 C34 CONECT C16 3 C15 N17 H14 CONECT N17 2 C16 C18 CONECT C18 3 N17 N19 C20 CONECT N19 3 C18 H15 H16 CONECT C20 3 C18 O21 C34 CONECT O21 2 C20 C22 CONECT C22 3 O21 C23 C32 CONECT C23 3 C22 C24 C31 CONECT C24 3 C23 C25 H17 CONECT C25 3 C24 C26 H18 CONECT C26 3 C25 C27 H19 CONECT C27 3 C26 N28 C31 CONECT N28 2 C27 N29 CONECT N29 2 N28 S30 CONECT S30 2 N29 C31 CONECT C31 3 C23 C27 S30 CONECT C32 3 C22 CL3 C34 CONECT CL3 1 C32 CONECT C34 3 C15 C20 C32 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 N19 CONECT H16 1 N19 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C26 END HET 1UO 51 HETNAM 1UO trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-ch HETNAM 2 1UO lorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan HETNAM 3 1UO ol FORMUL 1UO C22 H19 Cl1 N6 O2 S1 RESIDUE 1UP 35 CONECT O3 1 C13 CONECT C13 3 O3 N1 C12 CONECT N1 3 C13 H1 H2 CONECT C12 4 C13 O2 H3 H4 CONECT O2 2 C12 C11 CONECT C11 3 O2 C2 C10 CONECT C2 3 C11 O1 C3 CONECT O1 2 C2 C1 CONECT C1 4 O1 H5 H6 H7 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C4 C6 CONECT C4 3 C5 C3 H8 CONECT C3 3 C2 C4 H9 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 C14 C7 CONECT C14 3 C8 N3 N2 CONECT N3 3 C14 H11 H12 CONECT N2 2 C14 H13 CONECT C7 3 C8 C6 H14 CONECT C6 3 C5 C7 H15 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C4 CONECT H9 1 C3 CONECT H10 1 C9 CONECT H11 1 N3 CONECT H12 1 N3 CONECT H13 1 N2 CONECT H14 1 C7 CONECT H15 1 C6 END HET 1UP 35 HETNAM 1UP 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetam HETNAM 2 1UP ide FORMUL 1UP C14 H15 N3 O3 RESIDUE 1UQ 32 CONECT C2 3 C6 O1 N3 CONECT O4 2 N3 H1 CONECT C5 4 N3 H2 H3 H4 CONECT C6 4 C2 S7 H5 H6 CONECT C19 3 C15 C17 H7 CONECT C15 3 C19 C14 H8 CONECT C14 3 C15 C13 H9 CONECT C17 3 C19 C16 H10 CONECT C16 3 C17 C13 H11 CONECT C13 3 C14 C16 C8 CONECT C8 4 C13 P9 S7 H12 CONECT P9 4 C8 O12 O11 O10 CONECT O12 2 P9 H13 CONECT O11 1 P9 CONECT O10 2 P9 H14 CONECT S7 2 C6 C8 CONECT O1 1 C2 CONECT N3 3 C2 O4 C5 CONECT H1 1 O4 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C19 CONECT H8 1 C15 CONECT H9 1 C14 CONECT H10 1 C17 CONECT H11 1 C16 CONECT H12 1 C8 CONECT H13 1 O12 CONECT H14 1 O10 END HET 1UQ 32 HETNAM 1UQ [(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(ph HETNAM 2 1UQ enyl)methyl]phosphonic acid FORMUL 1UQ C10 H14 N1 O5 P1 S1 RESIDUE 1UR 30 CONECT CAK 3 CAL CAJ H1 CONECT CAL 3 CAK OAM CAN CONECT OAM 1 CAL CONECT CAN 3 CAL CAO CAS CONECT CAO 3 CAN CAP H2 CONECT CAP 3 CAO CAQ H3 CONECT CAQ 3 CAP CAR H4 CONECT CAR 3 CAQ CAS H5 CONECT CAS 3 CAN CAR OAT CONECT OAT 2 CAS CAJ CONECT CAJ 3 CAK OAT CAG CONECT CAG 3 CAJ CAF CAH CONECT CAF 3 CAG CAE H6 CONECT CAE 3 CAF CAD H7 CONECT CAD 3 CAE CAB CAI CONECT CAB 3 CAD OAC OAA CONECT OAC 1 CAB CONECT OAA 2 CAB H8 CONECT CAI 3 CAD CAH H9 CONECT CAH 3 CAG CAI H10 CONECT H1 1 CAK CONECT H2 1 CAO CONECT H3 1 CAP CONECT H4 1 CAQ CONECT H5 1 CAR CONECT H6 1 CAF CONECT H7 1 CAE CONECT H8 1 OAA CONECT H9 1 CAI CONECT H10 1 CAH END HET 1UR 30 HETNAM 1UR 4-(4-oxo-4H-chromen-2-yl)benzoic acid FORMUL 1UR C16 H10 O4 RESIDUE 1US 42 CONECT C10 4 C09 H1 H2 C11 CONECT C15 3 C20 O14 C16 CONECT C17 3 C16 C18 H4 CONECT C20 3 C15 C19 H5 CONECT C01 3 C02 C06 H6 CONECT C02 3 C01 C03 H7 CONECT C03 3 C02 C04 O14 CONECT C04 3 C03 C05 O13 CONECT C05 3 C04 C06 H8 CONECT C06 3 C01 C05 C07 CONECT C07 4 C06 C08 H9 H10 CONECT C08 4 C07 C09 H11 H3 CONECT C09 4 C10 C08 H12 H16 CONECT O13 2 C04 H13 CONECT O14 2 C15 C03 CONECT C16 3 C15 C17 CL1 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT CL1 1 C16 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C01 CONECT H7 1 C02 CONECT H8 1 C05 CONECT H9 1 C07 CONECT H10 1 C07 CONECT H11 1 C08 CONECT H12 1 C09 CONECT H13 1 O13 CONECT H14 1 C18 CONECT H15 1 C19 CONECT C11 4 C10 C12 H17 H18 CONECT C12 4 C11 H19 H20 H21 CONECT H3 1 C08 CONECT H16 1 C09 CONECT H17 1 C11 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C12 CONECT H21 1 C12 END HET 1US 42 HETNAM 1US 2-(2-chloranylphenoxy)-5-hexyl-phenol FORMUL 1US C18 H21 Cl1 O2 RESIDUE 1UT 35 CONECT CAA 4 NAB H1 H2 H3 CONECT NAB 3 CAA CAC CAD CONECT CAC 4 NAB H4 H5 H6 CONECT CAD 3 NAB CAI CAE CONECT CAI 3 CAD CAH H7 CONECT CAH 3 CAI CAG H8 CONECT CAE 3 CAD CAF H9 CONECT CAF 3 CAE CAG H10 CONECT CAG 3 CAH CAF CAJ CONECT CAJ 3 CAG OAT CAK CONECT OAT 2 CAJ CAS CONECT CAS 3 OAT CAR CAN CONECT CAR 3 CAS CAQ H11 CONECT CAQ 3 CAR CAP H12 CONECT CAP 3 CAQ CAO H13 CONECT CAO 3 CAP CAN H14 CONECT CAN 3 CAS CAO CAL CONECT CAL 3 CAN OAM CAK CONECT OAM 1 CAL CONECT CAK 3 CAJ CAL H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAC CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAI CONECT H8 1 CAH CONECT H9 1 CAE CONECT H10 1 CAF CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAP CONECT H14 1 CAO CONECT H15 1 CAK END HET 1UT 35 HETNAM 1UT 2-[4-(dimethylamino)phenyl]-4H-chromen-4-one FORMUL 1UT C17 H15 N1 O2 RESIDUE 1UV 47 CONECT N01 3 C02 C05 C13 CONECT C02 4 N01 C03 C04 H021 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C02 C03 H042 H041 CONECT C05 3 N01 C06 H051 CONECT C06 3 C05 C07 C10 CONECT C07 3 C06 O08 O09 CONECT O08 2 C07 H1 CONECT O09 1 C07 CONECT C10 3 C06 O11 C12 CONECT O11 1 C10 CONECT C12 3 C10 C13 C27 CONECT C13 3 N01 C12 C14 CONECT C14 3 C13 C15 C24 CONECT C15 4 C14 O16 H152 H151 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 H171 H172 CONECT C18 4 C17 N19 C22 H181 CONECT N19 3 C18 C20 C24 CONECT C20 4 N19 C21 H202 H201 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C18 C21 N23 H221 CONECT N23 3 C22 H231 H232 CONECT C24 3 C14 N19 C25 CONECT C25 3 C24 F26 C27 CONECT F26 1 C25 CONECT C27 3 C12 C25 H271 CONECT H021 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H1 1 O08 CONECT H152 1 C15 CONECT H151 1 C15 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H231 1 N23 CONECT H232 1 N23 CONECT H271 1 C27 END HET 1UV 47 HETNAM 1UV (3aS,4R)-4-amino-13-cyclopropyl-8-fluoro-10-oxo-3a,4,5, HETNAM 2 1UV 6,10,13-hexahydro-1H,3H-pyrrolo[2',1':3,4][1,4]oxazepin HETNAM 3 1UV o[5,6-h]quinoline-11-carboxylic acid FORMUL 1UV C19 H20 F1 N3 O4 RESIDUE 1UW 36 CONECT CAV 4 CAS H1 H2 H3 CONECT CAS 4 CAV OAP H4 H5 CONECT OAP 2 CAS CAG CONECT CAG 3 OAP OAK CAI CONECT OAK 1 CAG CONECT CAI 3 CAG CAO CAN CONECT CAO 3 CAI CAM H6 CONECT CAM 3 CAO CAH H7 CONECT CAN 3 CAI CAL H8 CONECT CAL 3 CAN CAH H9 CONECT CAH 3 CAM CAL CAA CONECT CAA 3 CAH OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAR CAE CONECT CAR 3 CAF CAU H10 CONECT CAU 3 CAR CAT H11 CONECT CAT 3 CAU CAQ H12 CONECT CAQ 3 CAT CAE H13 CONECT CAE 3 CAF CAQ CAD CONECT CAD 3 CAE OAJ CAB CONECT OAJ 1 CAD CONECT CAB 3 CAA CAD H14 CONECT H1 1 CAV CONECT H2 1 CAV CONECT H3 1 CAV CONECT H4 1 CAS CONECT H5 1 CAS CONECT H6 1 CAO CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAL CONECT H10 1 CAR CONECT H11 1 CAU CONECT H12 1 CAT CONECT H13 1 CAQ CONECT H14 1 CAB END HET 1UW 36 HETNAM 1UW ethyl 4-(4-oxo-4H-chromen-2-yl)benzoate FORMUL 1UW C18 H14 O4 RESIDUE 1UX 61 CONECT CAC 4 CBF H1 H2 H3 CONECT CBF 4 CAC CAD OAG CAN CONECT CAD 4 CBF H4 H5 H6 CONECT OAG 2 CBF H7 CONECT CAN 4 CBF OAT H8 H9 CONECT OAT 2 CAN CBB CONECT CBB 3 OAT CAK CBA CONECT CAK 3 CBB CAY H10 CONECT CBA 3 CBB OAS CAI CONECT OAS 2 CBA CAB CONECT CAB 4 OAS H11 H12 H13 CONECT CAI 3 CBA CAH H14 CONECT CAH 3 CAI CAY H15 CONECT CAY 3 CAK CAH CBE CONECT CBE 3 CAY NAR SAV CONECT NAR 2 CBE CBC CONECT SAV 2 CBE CBD CONECT CBD 3 SAV CAM CBC CONECT CAM 4 CBD CAL H16 H17 CONECT CAL 4 CAM CAA H18 H19 CONECT CAA 4 CAL H20 H21 H22 CONECT CBC 3 NAR CBD CAO CONECT CAO 4 CBC SAU H23 H24 CONECT SAU 2 CAO C2 CONECT C2 3 SAU N3 N1 CONECT N3 2 C2 C4 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H25 H26 CONECT C5 3 C6 C4 H27 CONECT C4 3 N3 C5 NAF CONECT NAF 3 C4 H28 H29 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAD CONECT H5 1 CAD CONECT H6 1 CAD CONECT H7 1 OAG CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 CAK CONECT H11 1 CAB CONECT H12 1 CAB CONECT H13 1 CAB CONECT H14 1 CAI CONECT H15 1 CAH CONECT H16 1 CAM CONECT H17 1 CAM CONECT H18 1 CAL CONECT H19 1 CAL CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAO CONECT H24 1 CAO CONECT H25 1 NAE CONECT H26 1 NAE CONECT H27 1 C5 CONECT H28 1 NAF CONECT H29 1 NAF END HET 1UX 61 HETNAM 1UX 1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5 HETNAM 2 1UX -propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpro HETNAM 3 1UX pan-2-ol FORMUL 1UX C22 H29 N5 O3 S2 RESIDUE 1UZ 28 CONECT CAC 3 CAB CAD H1 CONECT CAB 3 CAC OAA CAK CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI H2 CONECT CAI 3 CAJ CAH H3 CONECT CAH 3 CAI CAG H4 CONECT CAG 3 CAH CAF H5 CONECT CAF 3 CAK CAG OAE CONECT OAE 2 CAF CAD CONECT CAD 3 CAC OAE CAL CONECT CAL 3 CAD CAM CAQ CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAO H7 CONECT CAO 3 CAN CAR CAP CONECT CAR 2 CAO NAS CONECT NAS 1 CAR CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAL CAP H9 CONECT H1 1 CAC CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAQ END HET 1UZ 28 HETNAM 1UZ 4-(4-oxo-4H-chromen-2-yl)benzonitrile FORMUL 1UZ C16 H9 N1 O2 RESIDUE 1V0 29 CONECT CAC 3 CAE CAA H1 CONECT CAE 3 CAC OAL CAF CONECT OAL 1 CAE CONECT CAF 3 CAE CAQ CAG CONECT CAQ 3 CAF CAS H2 CONECT CAS 3 CAQ CAT H3 CONECT CAT 3 CAS CAR H4 CONECT CAR 3 CAT CAG H5 CONECT CAG 3 CAF CAR OAD CONECT OAD 2 CAG CAA CONECT CAA 3 CAC OAD CAI CONECT CAI 3 CAA CAO CAP CONECT CAO 3 CAI CAM H6 CONECT CAM 3 CAO CAH H7 CONECT CAH 3 CAM NAB CAN CONECT NAB 3 CAH OAK OAJ CONECT OAK 1 NAB CONECT OAJ 1 NAB CONECT CAN 3 CAH CAP H8 CONECT CAP 3 CAI CAN H9 CONECT H1 1 CAC CONECT H2 1 CAQ CONECT H3 1 CAS CONECT H4 1 CAT CONECT H5 1 CAR CONECT H6 1 CAO CONECT H7 1 CAM CONECT H8 1 CAN CONECT H9 1 CAP END HET 1V0 29 HETNAM 1V0 2-(4-nitrophenyl)-4H-chromen-4-one FORMUL 1V0 C15 H9 N1 O4 RESIDUE 1V1 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAH CAE CONECT OAH 1 CAD CONECT CAE 3 CAD CAO CAF CONECT CAO 3 CAE CAQ H2 CONECT CAQ 3 CAO CAR H3 CONECT CAR 3 CAQ CAP H4 CONECT CAP 3 CAR CAF H5 CONECT CAF 3 CAE CAP OAC CONECT OAC 2 CAF CAA CONECT CAA 3 CAB OAC CAG CONECT CAG 3 CAA CAI CAJ CONECT CAI 3 CAG CAM H6 CONECT CAM 3 CAI CAK H7 CONECT CAK 3 CAM CL1 CAL CONECT CL1 1 CAK CONECT CAL 3 CAK CAJ H8 CONECT CAJ 3 CAG CAL H9 CONECT H1 1 CAB CONECT H2 1 CAO CONECT H3 1 CAQ CONECT H4 1 CAR CONECT H5 1 CAP CONECT H6 1 CAI CONECT H7 1 CAM CONECT H8 1 CAL CONECT H9 1 CAJ END HET 1V1 27 HETNAM 1V1 2-(4-chlorophenyl)-4H-chromen-4-one FORMUL 1V1 C15 H9 Cl1 O2 RESIDUE 1V2 56 CONECT C13 3 C14 C12 H1 CONECT C14 3 C13 CL1 C15 CONECT CL1 1 C14 CONECT C15 3 C14 CL2 C16 CONECT CL2 1 C15 CONECT C16 3 C15 C17 H2 CONECT C17 3 C16 C12 H3 CONECT C12 3 C13 C17 C11 CONECT C11 3 C12 N3 C10 CONECT N3 2 C11 C9 CONECT C10 3 C11 S1 H4 CONECT S1 2 C10 C9 CONECT C9 3 N3 S1 N1 CONECT N1 3 C9 C1 H5 CONECT C1 3 N1 C3 C2 CONECT C3 3 C1 C5 H6 CONECT C5 3 C3 C6 H7 CONECT C2 3 C1 C4 H8 CONECT C4 3 C2 C6 H9 CONECT C6 3 C5 C4 C7 CONECT C7 4 C6 C8 H10 H11 CONECT C8 4 C7 N2 H12 H13 CONECT N2 3 C8 C22 C18 CONECT C22 4 N2 C21 H15 H16 CONECT C21 4 C22 C20 H17 H18 CONECT C20 4 C21 O2 C19 H19 CONECT O2 2 C20 H20 CONECT C19 4 C20 C18 H21 H22 CONECT C18 4 N2 C19 C23 H23 CONECT C23 4 C18 O1 H24 H25 CONECT O1 2 C23 H26 CONECT H1 1 C13 CONECT H2 1 C16 CONECT H3 1 C17 CONECT H4 1 C10 CONECT H5 1 N1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C20 CONECT H20 1 O2 CONECT H21 1 C19 CONECT H22 1 C19 CONECT H23 1 C18 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 O1 END HET 1V2 56 HETNAM 1V2 (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2- HETNAM 2 1V2 yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol FORMUL 1V2 C23 H25 Cl2 N3 O2 S1 RESIDUE 1V3 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAI CAC CONECT OAI 1 CAD CONECT CAC 3 CAD CAG CAF CONECT CAG 3 CAC CAK H2 CONECT CAK 3 CAG CL1 CAL CONECT CL1 1 CAK CONECT CAL 3 CAK CAJ H3 CONECT CAJ 3 CAL CAF H4 CONECT CAF 3 CAC CAJ OAE CONECT OAE 2 CAF CAA CONECT CAA 3 CAB OAE CAH CONECT CAH 3 CAA CAN CAO CONECT CAN 3 CAH CAP H5 CONECT CAP 3 CAN CAR H6 CONECT CAR 3 CAP CAQ H7 CONECT CAQ 3 CAR CAO H8 CONECT CAO 3 CAH CAQ H9 CONECT H1 1 CAB CONECT H2 1 CAG CONECT H3 1 CAL CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAP CONECT H7 1 CAR CONECT H8 1 CAQ CONECT H9 1 CAO END HET 1V3 27 HETNAM 1V3 6-chloro-2-phenyl-4H-chromen-4-one FORMUL 1V3 C15 H9 Cl1 O2 RESIDUE 1V4 27 CONECT CAB 3 CAD CAA H1 CONECT CAD 3 CAB OAI CAC CONECT OAI 1 CAD CONECT CAC 3 CAD CAG CAF CONECT CAG 3 CAC CAK H2 CONECT CAK 3 CAG F1 CAL CONECT F1 1 CAK CONECT CAL 3 CAK CAJ H3 CONECT CAJ 3 CAL CAF H4 CONECT CAF 3 CAC CAJ OAE CONECT OAE 2 CAF CAA CONECT CAA 3 CAB OAE CAH CONECT CAH 3 CAA CAN CAO CONECT CAN 3 CAH CAP H5 CONECT CAP 3 CAN CAR H6 CONECT CAR 3 CAP CAQ H7 CONECT CAQ 3 CAR CAO H8 CONECT CAO 3 CAH CAQ H9 CONECT H1 1 CAB CONECT H2 1 CAG CONECT H3 1 CAL CONECT H4 1 CAJ CONECT H5 1 CAN CONECT H6 1 CAP CONECT H7 1 CAR CONECT H8 1 CAQ CONECT H9 1 CAO END HET 1V4 27 HETNAM 1V4 6-fluoro-2-phenyl-4H-chromen-4-one FORMUL 1V4 C15 H9 F1 O2 RESIDUE 1V5 60 CONECT F60 1 C53 CONECT C53 3 F60 C52 C54 CONECT C52 3 C53 C51 H57 CONECT C51 3 C52 C50 H56 CONECT C54 3 C53 C55 H58 CONECT C55 3 C54 C50 H59 CONECT C50 3 C51 C55 C16 CONECT C16 4 C50 C47 C31 N48 CONECT C47 4 C16 C31 H12 H15 CONECT C31 4 C16 C47 H9 H1 CONECT N48 3 C16 C27 H49 CONECT C27 3 N48 O30 C39 CONECT O30 1 C27 CONECT C39 3 C27 C45 C40 CONECT C45 3 C39 C37 H38 CONECT C37 3 C45 C33 H23 CONECT C40 3 C39 C32 H24 CONECT C32 3 C40 N41 C33 CONECT N41 3 C32 C44 C18 CONECT C44 3 N41 N28 C43 CONECT N28 2 C44 C46 CONECT C46 3 N28 C18 H25 CONECT C18 3 N41 C46 H22 CONECT C43 3 C44 N42 N34 CONECT N42 2 C43 C33 CONECT C33 3 C37 C32 N42 CONECT N34 3 C43 C26 H14 CONECT C26 4 N34 C35 C21 H10 CONECT C35 4 C26 C19 H8 H13 CONECT C19 4 C35 C20 H29 H7 CONECT C21 4 C26 C36 H2 H5 CONECT C36 4 C21 C20 H3 H6 CONECT C20 4 C19 C36 O17 H4 CONECT O17 2 C20 H11 CONECT H57 1 C52 CONECT H56 1 C51 CONECT H58 1 C54 CONECT H59 1 C55 CONECT H12 1 C47 CONECT H15 1 C47 CONECT H9 1 C31 CONECT H1 1 C31 CONECT H49 1 N48 CONECT H38 1 C45 CONECT H23 1 C37 CONECT H24 1 C40 CONECT H25 1 C46 CONECT H22 1 C18 CONECT H14 1 N34 CONECT H10 1 C26 CONECT H8 1 C35 CONECT H13 1 C35 CONECT H29 1 C19 CONECT H7 1 C19 CONECT H2 1 C21 CONECT H5 1 C21 CONECT H3 1 C36 CONECT H6 1 C36 CONECT H4 1 C20 CONECT H11 1 O17 END HET 1V5 60 HETNAM 1V5 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycy HETNAM 2 1V5 clohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide FORMUL 1V5 C26 H26 F1 N5 O2 RESIDUE 1V6 33 CONECT CAE 3 CAC CAO H1 CONECT CAC 3 CAE CAB H2 CONECT CAB 3 CAC CAD H3 CONECT CAD 3 CAB CAF H4 CONECT CAF 3 CAD CAO H5 CONECT CAO 3 CAE CAF CAL CONECT CAL 4 CAO CAP H6 H7 CONECT CAP 3 CAL CAH CAG CONECT CAH 3 CAP CAJ H8 CONECT CAJ 3 CAH CAQ H9 CONECT CAG 3 CAP CAI H10 CONECT CAI 3 CAG CAQ H11 CONECT CAQ 3 CAJ CAI CAS CONECT CAS 3 CAQ NAM CAK CONECT NAM 2 CAS CAR CONECT CAR 3 NAM NAA SAN CONECT NAA 3 CAR H12 H13 CONECT SAN 2 CAR CAK CONECT CAK 3 CAS SAN H14 CONECT H1 1 CAE CONECT H2 1 CAC CONECT H3 1 CAB CONECT H4 1 CAD CONECT H5 1 CAF CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 CAJ CONECT H10 1 CAG CONECT H11 1 CAI CONECT H12 1 NAA CONECT H13 1 NAA CONECT H14 1 CAK END HET 1V6 33 HETNAM 1V6 4-(4-benzylphenyl)-1,3-thiazol-2-amine FORMUL 1V6 C16 H14 N2 S1 RESIDUE 1V7 87 CONECT C1 4 N H1 H2 H3 CONECT N1 2 C7 C6 CONECT O1 2 C10 H4 CONECT C2 3 C3 C36 C CONECT O2 2 C17 C18 CONECT O3 1 C16 CONECT C16 3 O3 C17 N3 CONECT C17 4 O2 C16 H5 H6 CONECT C18 3 O2 C27 C19 CONECT C27 3 C18 C26 H7 CONECT C26 3 C27 C25 H8 CONECT C25 3 C26 C24 H9 CONECT C24 3 C25 C19 H10 CONECT C19 3 C18 C24 C20 CONECT C20 4 C19 C23 C22 C21 CONECT C23 4 C20 H11 H12 H13 CONECT C22 4 C20 H14 H15 H16 CONECT C21 4 C20 H17 H18 H19 CONECT N3 3 C16 C15 H20 CONECT C15 4 N3 C14 H21 H22 CONECT C14 4 C15 C28 N2 H23 CONECT C28 3 C14 C35 C29 CONECT C35 3 C28 C34 H24 CONECT C34 3 C35 C32 H25 CONECT C32 3 C34 O5 C30 CONECT O5 2 C32 C33 CONECT C33 4 O5 H26 H27 H28 CONECT C30 3 C32 O4 C29 CONECT O4 2 C30 C31 CONECT C31 4 O4 H29 H30 H31 CONECT C29 3 C28 C30 H32 CONECT N2 3 C14 C5 C7 CONECT C5 3 N2 C4 C6 CONECT C4 3 C5 C3 H33 CONECT C3 3 C2 C4 H34 CONECT C7 3 N1 N2 C8 CONECT C8 3 C7 C13 C9 CONECT C13 3 C8 C12 H35 CONECT C12 3 C13 C11 H36 CONECT C11 3 C12 BR C10 CONECT BR 1 C11 CONECT C10 3 O1 C11 C9 CONECT C9 3 C8 C10 H37 CONECT C6 3 N1 C5 C36 CONECT C36 3 C2 C6 H38 CONECT C 3 C2 O N CONECT O 1 C CONECT N 3 C1 C H39 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 O1 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C27 CONECT H8 1 C26 CONECT H9 1 C25 CONECT H10 1 C24 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C21 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 N3 CONECT H21 1 C15 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C35 CONECT H25 1 C34 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C31 CONECT H30 1 C31 CONECT H31 1 C31 CONECT H32 1 C29 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C13 CONECT H36 1 C12 CONECT H37 1 C9 CONECT H38 1 C36 CONECT H39 1 N END HET 1V7 87 HETNAM 1V7 2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-b HETNAM 2 1V7 utylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl HETNAM 3 1V7 ]-N-methyl-benzimidazole-5-carboxamide FORMUL 1V7 C37 H39 Br1 N4 O6 RESIDUE 1V8 30 CONECT CAI 3 CAH CAG H1 CONECT CAH 3 CAI OAK CAJ CONECT OAK 2 CAH CAM CONECT CAM 4 OAK OAL H2 H3 CONECT OAL 2 CAM CAJ CONECT CAJ 3 CAH OAL CAP CONECT CAP 3 CAJ CAO H4 CONECT CAO 3 CAP CAG H5 CONECT CAG 3 CAI CAO CAA CONECT CAA 3 CAG OAC CAB CONECT OAC 2 CAA CAF CONECT CAF 3 OAC CAR CAE CONECT CAR 3 CAF CAT H6 CONECT CAT 3 CAR CAS H7 CONECT CAS 3 CAT CAQ H8 CONECT CAQ 3 CAS CAE H9 CONECT CAE 3 CAF CAQ CAD CONECT CAD 3 CAE OAN CAB CONECT OAN 1 CAD CONECT CAB 3 CAA CAD H10 CONECT H1 1 CAI CONECT H2 1 CAM CONECT H3 1 CAM CONECT H4 1 CAP CONECT H5 1 CAO CONECT H6 1 CAR CONECT H7 1 CAT CONECT H8 1 CAS CONECT H9 1 CAQ CONECT H10 1 CAB END HET 1V8 30 HETNAM 1V8 2-(1,3-benzodioxol-5-yl)-4H-chromen-4-one FORMUL 1V8 C16 H10 O4 RESIDUE 1V9 46 CONECT CAI 3 CAE CAT H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAJ H4 CONECT CAJ 3 CAF CAT H5 CONECT CAT 3 CAI CAJ CAY CONECT CAY 4 CAT CAM NAQ H6 CONECT CAM 4 CAY CAA H7 H8 CONECT CAA 4 CAM H9 H10 H11 CONECT NAQ 3 CAY CAS H12 CONECT CAS 3 NAQ OAB CAN CONECT OAB 1 CAS CONECT CAN 4 CAS CAO H13 H14 CONECT CAO 4 CAN CAU H15 H16 CONECT CAU 3 CAO NAP NAR CONECT NAP 2 CAU CAW CONECT CAW 3 NAP CAK CAX CONECT CAK 3 CAW CAG H17 CONECT CAG 3 CAK CAH H18 CONECT CAH 3 CAG CAL H19 CONECT CAL 3 CAH CAX H20 CONECT CAX 3 CAW CAL CAV CONECT CAV 3 CAX OAC NAR CONECT OAC 1 CAV CONECT NAR 3 CAU CAV H21 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAY CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 NAQ CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAK CONECT H18 1 CAG CONECT H19 1 CAH CONECT H20 1 CAL CONECT H21 1 NAR END HET 1V9 46 HETNAM 1V9 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpr HETNAM 2 1V9 opyl]propanamide FORMUL 1V9 C20 H21 N3 O2 RESIDUE 1VA 47 CONECT CAI 3 CAE CAU H1 CONECT CAE 3 CAI CAD H2 CONECT CAD 3 CAE CAF H3 CONECT CAF 3 CAD CAJ H4 CONECT CAJ 3 CAF CAU H5 CONECT CAU 3 CAI CAJ CAP CONECT CAP 4 CAU CAZ H6 H7 CONECT CAZ 4 CAP CAM NAR H8 CONECT CAM 4 CAZ OAC H9 H10 CONECT OAC 2 CAM H11 CONECT NAR 3 CAZ CAT H12 CONECT CAT 3 NAR OAA CAN CONECT OAA 1 CAT CONECT CAN 4 CAT CAO H13 H14 CONECT CAO 4 CAN CAV H15 H16 CONECT CAV 3 CAO NAQ NAS CONECT NAQ 2 CAV CAX CONECT CAX 3 NAQ CAK CAY CONECT CAK 3 CAX CAG H17 CONECT CAG 3 CAK CAH H18 CONECT CAH 3 CAG CAL H19 CONECT CAL 3 CAH CAY H20 CONECT CAY 3 CAX CAL CAW CONECT CAW 3 CAY OAB NAS CONECT OAB 1 CAW CONECT NAS 3 CAV CAW H21 CONECT H1 1 CAI CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAF CONECT H5 1 CAJ CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAZ CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 OAC CONECT H12 1 NAR CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAK CONECT H18 1 CAG CONECT H19 1 CAH CONECT H20 1 CAL CONECT H21 1 NAS END HET 1VA 47 HETNAM 1VA N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dih HETNAM 2 1VA ydroquinazolin-2-yl)propanamide FORMUL 1VA C20 H21 N3 O3 RESIDUE 1VB 48 CONECT CAI 3 CAK CAU H1 CONECT CAK 3 CAI CAV H2 CONECT CAV 3 CAK SBB CAL CONECT SBB 4 CAV OAE OAF NAB CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT NAB 3 SBB H3 H4 CONECT CAL 3 CAV CAJ H5 CONECT CAJ 3 CAL CAU H6 CONECT CAU 3 CAI CAJ CBA CONECT CBA 4 CAU CAA NAR H7 CONECT CAA 4 CBA H8 H9 H10 CONECT NAR 3 CBA CAT H11 CONECT CAT 3 NAR OAC CAO CONECT OAC 1 CAT CONECT CAO 4 CAT CAP H12 H13 CONECT CAP 4 CAO CAW H14 H15 CONECT CAW 3 CAP NAQ NAS CONECT NAQ 2 CAW CAY CONECT CAY 3 NAQ CAM CAZ CONECT CAM 3 CAY CAG H16 CONECT CAG 3 CAM CAH H17 CONECT CAH 3 CAG CAN H18 CONECT CAN 3 CAH CAZ H19 CONECT CAZ 3 CAY CAN CAX CONECT CAX 3 CAZ OAD NAS CONECT OAD 1 CAX CONECT NAS 3 CAW CAX H20 CONECT H1 1 CAI CONECT H2 1 CAK CONECT H3 1 NAB CONECT H4 1 NAB CONECT H5 1 CAL CONECT H6 1 CAJ CONECT H7 1 CBA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 NAR CONECT H12 1 CAO CONECT H13 1 CAO CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAM CONECT H17 1 CAG CONECT H18 1 CAH CONECT H19 1 CAN CONECT H20 1 NAS END HET 1VB 48 HETNAM 1VB 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfa HETNAM 2 1VB moylphenyl)ethyl]propanamide FORMUL 1VB C19 H20 N4 O4 S1 RESIDUE 1VC 49 CONECT CD1 3 CE1 CG H1 CONECT CE1 3 CD1 CZ H2 CONECT CZ 3 CE1 CE2 H3 CONECT CE2 3 CZ CD2 H4 CONECT CD2 3 CE2 CG H5 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA H6 H7 CONECT CA 4 CB C N H8 CONECT C 3 CA O OAT CONECT O 1 C CONECT OAT 2 C CAA CONECT CAA 4 OAT H9 H10 H11 CONECT N 3 CA CAU H12 CONECT CAU 3 N OAB CAN CONECT OAB 1 CAU CONECT CAN 4 CAU CAO H13 H14 CONECT CAO 4 CAN CAX H15 H16 CONECT CAX 3 CAO NAQ NAS CONECT NAQ 2 CAX CAZ CONECT CAZ 3 NAQ CAL CBA CONECT CAL 3 CAZ CAH H17 CONECT CAH 3 CAL CAI H18 CONECT CAI 3 CAH CAM H19 CONECT CAM 3 CAI CBA H20 CONECT CBA 3 CAZ CAM CAY CONECT CAY 3 CBA OAD NAS CONECT OAD 1 CAY CONECT NAS 3 CAX CAY H21 CONECT H1 1 CD1 CONECT H2 1 CE1 CONECT H3 1 CZ CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 N CONECT H13 1 CAN CONECT H14 1 CAN CONECT H15 1 CAO CONECT H16 1 CAO CONECT H17 1 CAL CONECT H18 1 CAH CONECT H19 1 CAI CONECT H20 1 CAM CONECT H21 1 NAS END HET 1VC 49 HETNAM 1VC methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl HETNAM 2 1VC ]-L-phenylalaninate FORMUL 1VC C21 H21 N3 O4 RESIDUE 1VD 50 CONECT CAM 3 CAF NBC H1 CONECT CAF 3 CAM NAQ H2 CONECT NAQ 2 CAF CAN CONECT CAN 3 NAQ NBC H3 CONECT NBC 3 CAM CAN CAW CONECT CAW 3 NBC CAJ CAI CONECT CAJ 3 CAW CAH H4 CONECT CAH 3 CAJ CAV H5 CONECT CAI 3 CAW CAG H6 CONECT CAG 3 CAI CAV H7 CONECT CAV 3 CAH CAG CBB CONECT CBB 4 CAV CAA NAS H8 CONECT CAA 4 CBB H9 H10 H11 CONECT NAS 3 CBB CAU H12 CONECT CAU 3 NAS OAB CAO CONECT OAB 1 CAU CONECT CAO 4 CAU CAP H13 H14 CONECT CAP 4 CAO CAX H15 H16 CONECT CAX 3 CAP NAR NAT CONECT NAR 2 CAX CAZ CONECT CAZ 3 NAR CAK CBA CONECT CAK 3 CAZ CAD H17 CONECT CAD 3 CAK CAE H18 CONECT CAE 3 CAD CAL H19 CONECT CAL 3 CAE CBA H20 CONECT CBA 3 CAZ CAL CAY CONECT CAY 3 CBA OAC NAT CONECT OAC 1 CAY CONECT NAT 3 CAX CAY H21 CONECT H1 1 CAM CONECT H2 1 CAF CONECT H3 1 CAN CONECT H4 1 CAJ CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 CBB CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAA CONECT H12 1 NAS CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CAK CONECT H18 1 CAD CONECT H19 1 CAE CONECT H20 1 CAL CONECT H21 1 NAT END HET 1VD 50 HETNAM 1VD N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3 HETNAM 2 1VD ,4-dihydroquinazolin-2-yl)propanamide FORMUL 1VD C22 H21 N5 O2 RESIDUE 1VE 38 CONECT C2 3 C6 N1 N3 CONECT C6 3 C2 C7 N5 CONECT C7 3 C6 O8 C9 CONECT C10 3 C11 C9 H29 CONECT C11 3 C10 C12 H30 CONECT C12 3 C11 C13 H31 CONECT C13 3 C12 C26 O14 CONECT C15 4 C16 O14 H33 H32 CONECT C16 3 C15 N17 N24 CONECT C19 3 C18 C20 H34 CONECT C21 3 C22 C20 H36 CONECT C22 3 C21 C23 H37 CONECT C23 3 C22 C18 N24 CONECT C26 3 C13 C9 H38 CONECT N1 3 C2 H28 H27 CONECT N3 2 C2 O4 CONECT O4 2 N3 N5 CONECT N5 2 C6 O4 CONECT O8 1 C7 CONECT C9 3 C7 C10 C26 CONECT O14 2 C13 C15 CONECT N17 2 C16 C18 CONECT C18 3 C19 C23 N17 CONECT C20 3 C19 C21 H35 CONECT N24 3 C16 C23 H25 CONECT H29 1 C10 CONECT H30 1 C11 CONECT H31 1 C12 CONECT H33 1 C15 CONECT H32 1 C15 CONECT H34 1 C19 CONECT H36 1 C21 CONECT H37 1 C22 CONECT H38 1 C26 CONECT H28 1 N1 CONECT H27 1 N1 CONECT H35 1 C20 CONECT H25 1 N24 END HET 1VE 38 HETNAM 1VE (4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-y HETNAM 2 1VE lmethoxy)phenyl]methanone FORMUL 1VE C17 H13 N5 O3 RESIDUE 1VF 46 CONECT CAD 4 CAC NAE H1 H2 CONECT CAC 4 CAD NAB H3 H4 CONECT NAB 3 CAC CAA CAG CONECT CAA 4 NAB H6 H7 H8 CONECT CAG 4 NAB CAF H9 H10 CONECT CAF 4 CAG NAE H11 H12 CONECT NAE 3 CAD CAF CAH CONECT CAH 3 NAE OAI CAJ CONECT OAI 1 CAH CONECT CAJ 3 CAH CAO CAK CONECT CAO 3 CAJ CAN H13 CONECT CAN 3 CAO CAM H14 CONECT CAK 3 CAJ CAL H15 CONECT CAL 3 CAK CAM H16 CONECT CAM 3 CAN CAL CAP CONECT CAP 3 CAM OAZ CAQ CONECT OAZ 2 CAP CAY CONECT CAY 3 OAZ CAX CAT CONECT CAX 3 CAY CAW H17 CONECT CAW 3 CAX CAV H18 CONECT CAV 3 CAW CAU H19 CONECT CAU 3 CAV CAT H20 CONECT CAT 3 CAY CAU CAR CONECT CAR 3 CAT OAS CAQ CONECT OAS 1 CAR CONECT CAQ 3 CAP CAR H21 CONECT H1 1 CAD CONECT H2 1 CAD CONECT H3 1 CAC CONECT H4 1 CAC CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 CAF CONECT H12 1 CAF CONECT H13 1 CAO CONECT H14 1 CAN CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAX CONECT H18 1 CAW CONECT H19 1 CAV CONECT H20 1 CAU CONECT H21 1 CAQ END HET 1VF 46 HETNAM 1VF 2-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-4H-chrom HETNAM 2 1VF en-4-one FORMUL 1VF C21 H20 N2 O3 RESIDUE 1VG 32 CONECT CAC 3 CAB CAD H1 CONECT CAB 3 CAC OAA CAK CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI H3 CONECT CAI 3 CAJ CAH H4 CONECT CAH 3 CAI CAG H5 CONECT CAG 3 CAH CAF H6 CONECT CAF 3 CAK CAG OAE CONECT OAE 2 CAF CAD CONECT CAD 3 CAC OAE CAL CONECT CAL 3 CAD CAQ CAM CONECT CAQ 3 CAL CAP H8 CONECT CAP 3 CAQ CAO H9 CONECT CAM 3 CAL CAN H10 CONECT CAN 3 CAM CAO H11 CONECT CAO 3 CAP CAN CAR CONECT CAR 3 CAO NAV NAS CONECT NAV 3 CAR NAU H12 CONECT NAU 2 NAV NAT CONECT NAT 2 NAU NAS CONECT NAS 2 CAR NAT CONECT H1 1 CAC CONECT H3 1 CAJ CONECT H4 1 CAI CONECT H5 1 CAH CONECT H6 1 CAG CONECT H8 1 CAQ CONECT H9 1 CAP CONECT H10 1 CAM CONECT H11 1 CAN CONECT H12 1 NAV END HET 1VG 32 HETNAM 1VG 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one FORMUL 1VG C16 H10 N4 O2 RESIDUE 1VI 60 CONECT CAA 4 OAJ H1 H2 H3 CONECT OAJ 2 CAA CAK CONECT CAK 3 OAJ CAL CAQ CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAN H5 CONECT CAN 3 CAM OAC CAO CONECT OAC 2 CAN CAB CONECT CAB 4 OAC H6 H7 H8 CONECT CAO 3 CAN CAQ H9 CONECT CAQ 3 CAK CAO CAR CONECT CAR 4 CAQ CAS H10 H11 CONECT CAS 4 CAR CAT H12 H13 CONECT CAT 3 CAS OAP NBC CONECT OAP 1 CAT CONECT NBC 3 CAT CBG H14 CONECT CBG 3 NBC CBF NBH CONECT CBF 3 CBG CBE H15 CONECT NBH 2 CBG CBI CONECT CBI 3 NBH CBD H16 CONECT CBD 3 CBI CBE H17 CONECT CBE 3 CBF CBD CBB CONECT CBB 3 CBE NBA CAX CONECT NBA 3 CBB CAZ H18 CONECT CAZ 3 NBA SAV NAY CONECT SAV 2 CAZ CAU CONECT CAU 4 SAV H19 H20 H21 CONECT NAY 2 CAZ CAX CONECT CAX 3 CBB NAY CAW CONECT CAW 3 CAX CAE CAI CONECT CAE 3 CAW CAF H23 CONECT CAF 3 CAE CAG H24 CONECT CAG 3 CAF FAD CAH CONECT FAD 1 CAG CONECT CAH 3 CAG CAI H25 CONECT CAI 3 CAW CAH H26 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAO CONECT H10 1 CAR CONECT H11 1 CAR CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 NBC CONECT H15 1 CBF CONECT H16 1 CBI CONECT H17 1 CBD CONECT H18 1 NBA CONECT H19 1 CAU CONECT H20 1 CAU CONECT H21 1 CAU CONECT H23 1 CAE CONECT H24 1 CAF CONECT H25 1 CAH CONECT H26 1 CAI END HET 1VI 60 HETNAM 1VI 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-m HETNAM 2 1VI ethylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanam HETNAM 3 1VI ide FORMUL 1VI C26 H25 F1 N4 O3 S1 RESIDUE 1VJ 34 CONECT C1 4 C2 H22 H24 H23 CONECT C2 4 C1 O3 H25 H26 CONECT C6 4 C4 O7 H28 H27 CONECT C8 3 C13 O7 C9 CONECT C10 3 C11 C9 H30 CONECT C11 3 C10 C12 H31 CONECT C12 3 C11 C13 C14 CONECT C13 3 C8 C12 H32 CONECT C14 3 C12 C16 O15 CONECT C16 3 C14 N17 C20 CONECT O3 2 C2 C4 CONECT C4 3 C6 O3 O5 CONECT O5 1 C4 CONECT O7 2 C6 C8 CONECT C9 3 C8 C10 H29 CONECT O15 1 C14 CONECT N17 2 C16 O18 CONECT O18 2 N17 N19 CONECT N19 2 O18 C20 CONECT C20 3 C16 N19 N21 CONECT N21 3 C20 H34 H33 CONECT H22 1 C1 CONECT H24 1 C1 CONECT H23 1 C1 CONECT H25 1 C2 CONECT H26 1 C2 CONECT H28 1 C6 CONECT H27 1 C6 CONECT H30 1 C10 CONECT H31 1 C11 CONECT H32 1 C13 CONECT H29 1 C9 CONECT H34 1 N21 CONECT H33 1 N21 END HET 1VJ 34 HETNAM 1VJ ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phe HETNAM 2 1VJ noxy]ethanoate FORMUL 1VJ C13 H13 N3 O5 RESIDUE 1VK 21 CONECT C2 3 C6 N1 N3 CONECT C6 3 C2 C7 N5 CONECT C7 3 C6 O8 C9 CONECT C10 3 C11 C9 H17 CONECT C11 3 C10 C12 H18 CONECT C12 3 C11 C13 H19 CONECT C13 3 C12 C14 H20 CONECT C14 3 C13 C9 H21 CONECT N1 3 C2 H15 H16 CONECT N3 2 C2 O4 CONECT O4 2 N3 N5 CONECT N5 2 C6 O4 CONECT O8 1 C7 CONECT C9 3 C7 C10 C14 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C12 CONECT H20 1 C13 CONECT H21 1 C14 CONECT H15 1 N1 CONECT H16 1 N1 END HET 1VK 21 HETNAM 1VK (4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone FORMUL 1VK C9 H7 N3 O2 RESIDUE 1VL 51 CONECT O10 1 C8 CONECT C8 3 O10 C7 N9 CONECT C7 4 C8 O11 C6 H1 CONECT O11 2 C7 H2 CONECT N9 3 C8 C5 C12 CONECT C5 3 N9 C4 C6 CONECT C4 3 C5 C3 H3 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C6 H6 CONECT C6 3 C7 C5 C1 CONECT C12 4 N9 N13 H7 H8 CONECT N13 3 C12 C14 C18 CONECT C14 4 N13 C15 H10 H11 CONECT C15 4 C14 N16 H12 H13 CONECT N16 3 C15 C17 C19 CONECT C17 4 N16 C18 H16 H17 CONECT C18 4 N13 C17 H18 H19 CONECT H1 1 C7 CONECT H2 1 O11 CONECT H3 1 C4 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C18 CONECT C19 4 N16 C20 H9 H14 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H20 CONECT C23 3 C22 C24 O28 CONECT C24 3 C23 C25 O27 CONECT C25 3 C20 C24 H21 CONECT O27 2 C24 C26 CONECT O28 2 C23 C26 CONECT C26 4 O27 O28 H22 H23 CONECT H9 1 C19 CONECT H14 1 C19 CONECT H15 1 C21 CONECT H20 1 C22 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C26 END HET 1VL 51 HETNAM 1VL (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]m HETNAM 2 1VL ethyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one FORMUL 1VL C21 H23 N3 O4 RESIDUE 1VM 45 CONECT N11 3 C1 H1 H2 CONECT C1 3 N11 N2 C6 CONECT N2 2 C1 C3 CONECT C6 3 C1 C5 C7 CONECT C5 3 C6 N4 C10 CONECT N4 2 C5 C3 CONECT C3 3 N2 N4 N12 CONECT N12 3 C3 H3 H4 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 N13 CONECT C10 3 C5 C9 H7 CONECT N13 3 C9 C14 C17 CONECT C14 3 N13 C18 C15 CONECT C18 3 C14 C19 H8 CONECT C19 3 C18 C22 C20 CONECT C22 4 C19 H9 H10 H11 CONECT C20 3 C19 C23 C21 CONECT C23 4 C20 H12 H13 H14 CONECT C21 3 C20 C15 H15 CONECT C15 3 C14 C21 N16 CONECT N16 2 C15 C17 CONECT C17 3 N13 N16 C24 CONECT C24 3 C17 N25 S28 CONECT N25 2 C24 C26 CONECT C26 3 N25 C27 H16 CONECT C27 3 C26 S28 H17 CONECT S28 2 C24 C27 CONECT H1 1 N11 CONECT H2 1 N11 CONECT H3 1 N12 CONECT H4 1 N12 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C18 CONECT H9 1 C22 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C21 CONECT H16 1 C26 CONECT H17 1 C27 END HET 1VM 45 HETNAM 1VM 7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1- HETNAM 2 1VM yl]quinazoline-2,4-diamine FORMUL 1VM C20 H17 N7 S1 RESIDUE 1VN 45 CONECT CL1 1 C8 CONECT C8 3 CL1 C7 C9 CONECT C7 3 C8 C6 H1 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 N11 N2 CONECT N11 3 C1 H2 H3 CONECT C9 3 C8 C10 N14 CONECT C10 3 C9 C5 H4 CONECT C5 3 C6 C10 N4 CONECT N4 2 C5 C3 CONECT C3 3 N4 N12 N2 CONECT N12 3 C3 H5 H6 CONECT N2 2 C1 C3 CONECT N14 3 C9 C18 C15 CONECT C18 3 N14 C25 N17 CONECT C25 3 C18 N29 S26 CONECT N29 2 C25 C28 CONECT C28 3 N29 C27 H7 CONECT C27 3 C28 S26 H8 CONECT S26 2 C25 C27 CONECT N17 2 C18 C16 CONECT C16 3 N17 C22 C15 CONECT C22 3 C16 C21 H9 CONECT C21 3 C22 C24 C20 CONECT C24 4 C21 H10 H11 H12 CONECT C20 3 C21 C23 C19 CONECT C23 4 C20 H13 H14 H15 CONECT C19 3 C20 C15 H16 CONECT C15 3 N14 C16 C19 CONECT H1 1 C7 CONECT H2 1 N11 CONECT H3 1 N11 CONECT H4 1 C10 CONECT H5 1 N12 CONECT H6 1 N12 CONECT H7 1 C28 CONECT H8 1 C27 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C23 CONECT H16 1 C19 END HET 1VN 45 HETNAM 1VN 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzim HETNAM 2 1VN idazol-1-yl]quinazoline-2,4-diamine FORMUL 1VN C20 H16 Cl1 N7 S1 RESIDUE 1VO 45 CONECT N12 3 C3 H1 H2 CONECT C3 3 N12 N2 N4 CONECT N2 2 C3 C1 CONECT N4 2 C3 C5 CONECT C5 3 N4 C10 C6 CONECT C10 3 C5 C9 H3 CONECT C9 3 C10 C8 N13 CONECT C8 3 C9 C7 H4 CONECT C7 3 C8 C6 H5 CONECT C6 3 C5 C7 C1 CONECT C1 3 N2 C6 N11 CONECT N11 3 C1 H6 H7 CONECT N13 3 C9 C17 C14 CONECT C17 3 N13 C22 N16 CONECT C22 3 C17 N26 C23 CONECT N26 2 C22 C25 CONECT C25 3 N26 S24 H8 CONECT S24 2 C25 C23 CONECT C23 3 C22 S24 H9 CONECT N16 2 C17 C15 CONECT C15 3 N16 C21 C14 CONECT C21 3 C15 C20 H10 CONECT C20 3 C21 C28 C19 CONECT C28 4 C20 H11 H12 H13 CONECT C19 3 C20 C27 C18 CONECT C27 4 C19 H14 H15 H16 CONECT C18 3 C19 C14 H17 CONECT C14 3 N13 C15 C18 CONECT H1 1 N12 CONECT H2 1 N12 CONECT H3 1 C10 CONECT H4 1 C8 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 C25 CONECT H9 1 C23 CONECT H10 1 C21 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C28 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C18 END HET 1VO 45 HETNAM 1VO 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1- HETNAM 2 1VO yl]quinazoline-2,4-diamine FORMUL 1VO C20 H17 N7 S1 RESIDUE 1VP 51 CONECT C5 3 C4 O N CONECT C4 4 C5 C3 H19 H20 CONECT C3 3 C4 C16 C2 CONECT C16 3 C3 C17 H23 CONECT C17 3 C16 C H24 CONECT C 3 C17 C1 H25 CONECT C1 3 C C2 H22 CONECT C2 3 C3 C1 H21 CONECT O 1 C5 CONECT N 3 C5 C6 H18 CONECT C6 4 N C7 H16 H17 CONECT C7 3 C6 O1 N1 CONECT O1 1 C7 CONECT O2 1 C13 CONECT C13 3 O2 C14 N2 CONECT C14 4 C13 H12 H13 H14 CONECT N2 3 C13 C12 H11 CONECT C12 4 N2 C11 H9 H10 CONECT C11 4 C12 C10 H7 H8 CONECT C10 4 C11 C9 H5 H6 CONECT C9 4 C10 C8 H3 H4 CONECT C8 4 C9 N1 C15 H2 CONECT N1 3 C7 C8 H15 CONECT C15 3 C8 O3 O4 CONECT O3 1 C15 CONECT O4 2 C15 H1 CONECT H19 1 C4 CONECT H20 1 C4 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C CONECT H22 1 C1 CONECT H21 1 C2 CONECT H18 1 N CONECT H16 1 C6 CONECT H17 1 C6 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H11 1 N2 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H2 1 C8 CONECT H15 1 N1 CONECT H1 1 O4 END HET 1VP 51 HETNAM 1VP N-(phenylacetyl)glycyl-N~6~-acetyl-L-lysine FORMUL 1VP C18 H25 N3 O5 RESIDUE 1VQ 26 CONECT S1 4 O1 O2 O3 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 2 S1 C1 CONECT N1 3 S1 H1 H2 CONECT C1 4 O3 C2 H3 H4 CONECT C2 4 C1 N2 H5 H6 CONECT N3 2 C4 C5 CONECT N4 3 C3 O4 O5 CONECT C3 3 N4 C4 N2 CONECT C4 3 N3 C3 H7 CONECT C5 3 N3 C6 N2 CONECT C6 4 C5 H8 H9 H10 CONECT N2 3 C2 C3 C5 CONECT O4 1 N4 CONECT O5 1 N4 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H7 1 C4 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C6 END HET 1VQ 26 HETNAM 1VQ 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate FORMUL 1VQ C6 H10 N4 O5 S1 RESIDUE 1VR 22 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CB HA1 HA2 CONECT CB 4 CA N CG HB CONECT N 3 CB H H2 CONECT CG 4 CB CD2 CD1 HG CONECT CD2 4 CG H3 H4 H5 CONECT CD1 4 CG H6 H7 H8 CONECT OXT 2 C HXT CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT H 1 N CONECT H2 1 N CONECT HG 1 CG CONECT H3 1 CD2 CONECT H4 1 CD2 CONECT H5 1 CD2 CONECT H6 1 CD1 CONECT H7 1 CD1 CONECT H8 1 CD1 CONECT HXT 1 OXT END HET 1VR 22 HETSYN 1VR beta-3-homovaline HETNAM 1VR (3R)-3-amino-4-methylpentanoic acid FORMUL 1VR C6 H13 N O2 RESIDUE 1VS 58 CONECT C01 3 C02 C06 C08 CONECT C02 3 C01 C03 H1 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 C05 H3 CONECT C05 3 C04 C06 H4 CONECT C06 3 C01 C05 H5 CONECT S 2 C07 C15 CONECT C07 3 S C08 H6 CONECT C08 3 C01 C07 C09 CONECT C09 3 C08 C10 C15 CONECT C10 3 C09 N01 O3 CONECT N01 3 C10 C12 H7 CONECT C12 4 N01 C11 H8 H9 CONECT C11 4 C12 H10 H11 H12 CONECT O3 1 C10 CONECT C15 3 S C09 N02 CONECT N02 3 C15 C13 H13 CONECT C13 3 N02 C1 O11 CONECT C1 4 C13 N12 H14 H15 CONECT N12 3 C1 C14 H16 CONECT C14 4 N12 C23 H18 H19 CONECT C23 4 C14 C18 H20 H21 CONECT O11 1 C13 CONECT C16 3 C17 N C CONECT C17 3 C16 C18 C20 CONECT C18 3 C23 C17 C19 CONECT C19 3 C18 N H22 CONECT N 3 C16 C19 H23 CONECT C20 3 C17 C21 H24 CONECT C21 3 C20 C22 H25 CONECT C22 3 C21 C H26 CONECT C 3 C16 C22 H27 CONECT H1 1 C02 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 N01 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N02 CONECT H14 1 C1 CONECT H15 1 C1 CONECT H16 1 N12 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C19 CONECT H23 1 N CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C22 CONECT H27 1 C END HET 1VS 58 HETNAM 1VS N-ethyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-p HETNAM 2 1VS henylthiophene-3-carboxamide FORMUL 1VS C25 H26 N4 O2 S1 RESIDUE 1VT 61 CONECT C01 3 C02 C09 C19 CONECT C02 3 C01 O01 N01 CONECT O01 1 C02 CONECT N01 3 C02 C1 H1 CONECT C1 4 N01 C03 H2 H3 CONECT C03 3 C1 C04 C08 CONECT C04 3 C03 C05 H4 CONECT C05 3 C04 C06 H5 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C03 C07 H8 CONECT C09 3 C01 N S CONECT N 3 C09 C10 H9 CONECT C10 3 N O C11 CONECT O 1 C10 CONECT C11 4 C10 C2 H10 H11 CONECT C2 4 C11 N23 H12 H13 CONECT N23 3 C2 C25 H14 CONECT C25 4 N23 C12 H16 H17 CONECT C12 3 C25 C13 C17 CONECT C13 3 C12 C14 H18 CONECT C14 3 C13 C15 H19 CONECT C15 3 C14 C16 H20 CONECT C16 3 C15 C17 H21 CONECT C17 3 C12 C16 H22 CONECT S 2 C09 C18 CONECT C18 3 S C19 H23 CONECT C19 3 C01 C18 C20 CONECT C20 3 C19 C21 C CONECT C21 3 C20 C22 H24 CONECT C22 3 C21 C23 H25 CONECT C23 3 C22 C24 H26 CONECT C24 3 C23 C H27 CONECT C 3 C20 C24 H28 CONECT H1 1 N01 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C04 CONECT H5 1 C05 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 N CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 N23 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C13 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C18 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C23 CONECT H27 1 C24 CONECT H28 1 C END HET 1VT 61 HETNAM 1VT N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthioph HETNAM 2 1VT ene-3-carboxamide FORMUL 1VT C28 H27 N3 O2 S1 RESIDUE 1VU 92 CONECT O14 1 P2 CONECT P2 4 O14 O15 O16 O13 CONECT O15 2 P2 H1 CONECT O16 2 P2 H2 CONECT O13 2 P2 C23 CONECT C23 4 O13 C22 C15 H3 CONECT C22 4 C23 O12 C16 H4 CONECT O12 2 C22 H5 CONECT C16 4 C22 N2 O11 H6 CONECT N2 3 C16 C21 C17 CONECT C21 3 N2 N6 C18 CONECT N6 2 C21 C20 CONECT C20 3 N6 N5 H7 CONECT N5 2 C20 C19 CONECT C19 3 N5 N4 C18 CONECT N4 3 C19 H8 H9 CONECT C18 3 C21 C19 N3 CONECT N3 2 C18 C17 CONECT C17 3 N2 N3 H10 CONECT O11 2 C16 C15 CONECT C15 4 C23 O11 C14 H11 CONECT C14 4 C15 O10 H12 H13 CONECT O10 2 C14 P1 CONECT P1 4 O10 O8 O9 O7 CONECT O8 2 P1 H14 CONECT O9 1 P1 CONECT O7 2 P1 P CONECT P 4 O7 O5 O6 O4 CONECT O5 1 P CONECT O6 2 P H15 CONECT O4 2 P C13 CONECT C13 4 O4 C10 H16 H17 CONECT C10 4 C13 C11 C12 C9 CONECT C11 4 C10 H18 H19 H20 CONECT C12 4 C10 H21 H22 H23 CONECT C9 4 C10 O3 C8 H24 CONECT O3 2 C9 H25 CONECT C8 3 C9 O2 N1 CONECT O2 1 C8 CONECT N1 3 C8 C7 H26 CONECT C7 4 N1 C6 H27 H28 CONECT C6 4 C7 C5 H29 H30 CONECT C5 3 C6 O1 N CONECT O1 1 C5 CONECT N 3 C5 C4 H31 CONECT C4 4 N C3 H32 H33 CONECT C3 4 C4 S H34 H35 CONECT S 2 C3 C2 CONECT C2 3 S O C1 CONECT O 1 C2 CONECT C1 4 C2 C H36 H37 CONECT C 4 C1 H38 H39 H40 CONECT H1 1 O15 CONECT H2 1 O16 CONECT H3 1 C23 CONECT H4 1 C22 CONECT H5 1 O12 CONECT H6 1 C16 CONECT H7 1 C20 CONECT H8 1 N4 CONECT H9 1 N4 CONECT H10 1 C17 CONECT H11 1 C15 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 O8 CONECT H15 1 O6 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C9 CONECT H25 1 O3 CONECT H26 1 N1 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C6 CONECT H30 1 C6 CONECT H31 1 N CONECT H32 1 C4 CONECT H33 1 C4 CONECT H34 1 C3 CONECT H35 1 C3 CONECT H36 1 C1 CONECT H37 1 C1 CONECT H38 1 C CONECT H39 1 C CONECT H40 1 C END HET 1VU 92 HETNAM 1VU propionyl Coenzyme A FORMUL 1VU C24 H40 N7 O17 P3 S1 RESIDUE 1VV 59 CONECT C16 3 C17 C15 H1 CONECT C17 3 C16 C18 H2 CONECT C3 3 C4 C2 H3 CONECT C4 3 C3 C21 H4 CONECT C15 3 C16 C19 H5 CONECT C18 3 C17 C13 H6 CONECT C2 3 C3 C1 H7 CONECT C21 3 C4 C5 H8 CONECT C19 3 C15 C13 C12 CONECT C13 3 C18 C19 C14 CONECT C1 3 C2 C5 C9 CONECT C5 3 C21 C1 C6 CONECT C12 3 C19 N11 O22 CONECT C14 3 C13 N11 O20 CONECT C23 3 C25 N7 O24 CONECT C31 3 C29 O32 O33 CONECT C9 4 C1 C8 H9 H10 CONECT C27 4 C28 C26 H11 H12 CONECT C28 4 C27 C30 H13 H14 CONECT C26 4 C27 C25 H15 H16 CONECT C30 4 C28 C29 H17 H18 CONECT C8 4 C9 N7 H19 H20 CONECT C6 4 C5 C10 N7 H21 CONECT C25 4 C23 C26 C29 H22 CONECT C29 4 C31 C30 C25 H23 CONECT C10 4 C6 N11 H24 H25 CONECT N11 3 C12 C14 C10 CONECT N7 3 C23 C8 C6 CONECT O22 1 C12 CONECT O20 1 C14 CONECT O24 1 C23 CONECT O32 1 C31 CONECT O33 2 C31 H26 CONECT H1 1 C16 CONECT H2 1 C17 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C15 CONECT H6 1 C18 CONECT H7 1 C2 CONECT H8 1 C21 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C30 CONECT H18 1 C30 CONECT H19 1 C8 CONECT H20 1 C8 CONECT H21 1 C6 CONECT H22 1 C25 CONECT H23 1 C29 CONECT H24 1 C10 CONECT H25 1 C10 CONECT H26 1 O33 END HET 1VV 59 HETNAM 1VV (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol- HETNAM 2 1VV 2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}c HETNAM 3 1VV yclohexanecarboxylic acid FORMUL 1VV C26 H26 N2 O5 RESIDUE 1VW 61 CONECT C5 4 C6 C3 H1 H2 CONECT C6 4 C5 C7 H3 H4 CONECT C11 3 C9 N12 N15 CONECT C7 4 C6 C8 H5 H6 CONECT C8 4 C7 C9 H7 H8 CONECT C9 4 C11 C8 C3 H9 CONECT C3 4 C5 C9 C2 H10 CONECT O1 1 C2 CONECT C2 3 C3 O1 N16 CONECT N12 3 C11 N13 H11 CONECT N13 2 N12 N14 CONECT N14 2 N13 N15 CONECT N15 2 C11 N14 CONECT N16 3 C2 C17 C25 CONECT C17 4 N16 C18 H12 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 C25 CONECT C21 3 C20 C22 H16 CONECT C22 3 C21 C23 H17 CONECT C23 3 C22 C24 H18 CONECT C24 3 C19 C23 H19 CONECT C25 4 N16 C20 C27 H20 CONECT C27 4 C25 N28 H21 H22 CONECT N28 3 C27 C29 C37 CONECT C29 3 N28 O30 C31 CONECT O30 1 C29 CONECT C31 3 C29 C32 C36 CONECT C32 3 C31 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C33 C35 H25 CONECT C35 3 C34 C36 H26 CONECT C36 3 C31 C35 C37 CONECT C37 3 N28 C36 O38 CONECT O38 1 C37 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C3 CONECT H11 1 N12 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C27 CONECT H22 1 C27 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C35 END HET 1VW 61 HETNAM 1VW 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]car HETNAM 2 1VW bonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-is HETNAM 3 1VW oindole-1,3(2H)-dione FORMUL 1VW C26 H26 N6 O3 RESIDUE 1VX 63 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C11 C7 CONECT C11 4 C6 C13 N10 H3 CONECT C7 3 C6 C8 C2 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 N10 H6 H7 CONECT C13 4 C11 N14 H8 H9 CONECT C3 3 C4 C2 H10 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C7 C3 C1 CONECT N10 3 C11 C9 C24 CONECT N14 3 C13 C15 C22 CONECT C15 4 N14 C16 H14 H15 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H16 CONECT C18 3 C17 C19 H17 CONECT C19 3 C18 C20 H18 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 C22 CONECT C22 3 N14 C21 O23 CONECT O23 1 C22 CONECT C24 3 N10 O25 C26 CONECT O25 1 C24 CONECT C26 4 C24 C28 C32 H20 CONECT C28 4 C26 C29 H21 H22 CONECT C29 4 C28 C30 H23 H24 CONECT C30 4 C29 C31 H25 H26 CONECT C31 4 C30 C32 H27 H28 CONECT C32 4 C26 C31 C34 H29 CONECT C34 3 C32 O35 O36 CONECT O35 2 C34 H30 CONECT O36 1 C34 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C11 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C30 CONECT H26 1 C30 CONECT H27 1 C31 CONECT H28 1 C31 CONECT H29 1 C32 CONECT H30 1 O35 END HET 1VX 63 HETNAM 1VX (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoi HETNAM 2 1VX ndol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbo HETNAM 3 1VX nyl}cyclohexanecarboxylic acid FORMUL 1VX C27 H30 N2 O4 RESIDUE 1VY 39 CONECT O7 2 C7 H17 CONECT C7 3 O7 C6 N8 CONECT C6 3 C7 C9 N5 CONECT C9 4 C6 H1 H2 H3 CONECT N5 2 C6 C4A CONECT C4A 3 N5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H5 CONECT C2 3 N3 O2 N1 CONECT O2 1 C2 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C7 C8A C1' CONECT C1' 4 N8 C2' H6 H7 CONECT C2' 4 C1' O2' C3' H8 CONECT O2' 2 C2' H9 CONECT C3' 4 C2' O3' C4' H10 CONECT O3' 2 C3' H11 CONECT C4' 4 C3' O4' C5' H12 CONECT O4' 2 C4' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' H16 CONECT H1 1 C9 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H5 1 N3 CONECT H6 1 C1' CONECT H7 1 C1' CONECT H8 1 C2' CONECT H9 1 O2' CONECT H10 1 C3' CONECT H11 1 O3' CONECT H12 1 C4' CONECT H13 1 O4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 O5' CONECT H17 1 O7 END HET 1VY 39 HETNAM 1VY 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropter HETNAM 2 1VY idin-8(2H)-yl)-D-ribitol FORMUL 1VY C12 H16 N4 O7 RESIDUE 1VZ 57 CONECT CAN 4 CAG NAX H1 H2 CONECT CAG 4 CAN CAH H3 H4 CONECT CAH 4 CAG CAO H5 H6 CONECT CAO 4 CAH NAX H7 H8 CONECT NAX 3 CAN CAO CAU CONECT CAU 4 NAX CAK CAJ H10 CONECT CAK 4 CAU CAR H11 H12 CONECT CAR 4 CAK NAW H13 H14 CONECT CAJ 4 CAU CAQ H15 H16 CONECT CAQ 4 CAJ NAW H17 H18 CONECT NAW 3 CAR CAQ CAT CONECT CAT 3 NAW CAD CAC CONECT CAD 3 CAT CAB H19 CONECT CAB 3 CAD CAS H20 CONECT CAC 3 CAT CAA H21 CONECT CAA 3 CAC CAS H22 CONECT CAS 3 CAB CAA CAI CONECT CAI 4 CAS CAP H23 H24 CONECT CAP 4 CAI NAV H25 H26 CONECT NAV 3 CAP CAL CAM CONECT CAL 4 NAV CAE H28 H29 CONECT CAE 4 CAL CAF H30 H31 CONECT CAF 4 CAE CAM H32 H33 CONECT CAM 4 NAV CAF H34 H35 CONECT H1 1 CAN CONECT H2 1 CAN CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAU CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAR CONECT H14 1 CAR CONECT H15 1 CAJ CONECT H16 1 CAJ CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H19 1 CAD CONECT H20 1 CAB CONECT H21 1 CAC CONECT H22 1 CAA CONECT H23 1 CAI CONECT H24 1 CAI CONECT H25 1 CAP CONECT H26 1 CAP CONECT H28 1 CAL CONECT H29 1 CAL CONECT H30 1 CAE CONECT H31 1 CAE CONECT H32 1 CAF CONECT H33 1 CAF CONECT H34 1 CAM CONECT H35 1 CAM END HET 1VZ 57 HETNAM 1VZ 4-(pyrrolidin-1-yl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]phen HETNAM 2 1VZ yl}piperidine FORMUL 1VZ C21 H33 N3 RESIDUE 1W0 38 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 C1 H2 CONECT C7 4 C5 C8 C12 N15 CONECT C8 4 C7 C9 H3 H4 CONECT C17 3 C22 C3 C18 CONECT C20 3 N19 N21 H5 CONECT C22 3 C17 N21 H6 CONECT C1 3 C6 C2 H7 CONECT C2 3 C1 C3 H8 CONECT C3 3 C4 C17 C2 CONECT C9 4 C8 O10 H9 H10 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 H11 H12 CONECT C12 4 C7 C11 O13 H13 CONECT O13 2 C12 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C7 C14 CONECT N16 3 C14 H14 H15 CONECT C18 3 C17 N19 H16 CONECT N19 2 C20 C18 CONECT N21 2 C20 C22 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C8 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 N16 CONECT H15 1 N16 CONECT H16 1 C18 END HET 1W0 38 HETNAM 1W0 (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetra HETNAM 2 1W0 hydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine FORMUL 1W0 C16 H16 N4 O2 RESIDUE 1W1 41 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H1 CONECT C8 4 N7 C9 H2 H3 CONECT C10 4 C17 C9 C11 N15 CONECT C17 3 C10 C22 C18 CONECT C20 3 C21 C19 F24 CONECT C21 3 C20 C22 H4 CONECT C22 3 C17 C21 F23 CONECT C1 3 C6 C2 H5 CONECT C2 3 C1 C3 H6 CONECT C3 3 C4 C2 C25 CONECT N5 2 C4 C6 CONECT N7 3 C4 C8 C12 CONECT C9 4 C8 C10 H7 H8 CONECT C11 4 C10 C12 O13 H9 CONECT C12 4 N7 C11 H10 H11 CONECT O13 2 C11 C14 CONECT C14 3 O13 N15 N16 CONECT N15 2 C10 C14 CONECT N16 3 C14 H12 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT F23 1 C22 CONECT F24 1 C20 CONECT C25 2 C3 N26 CONECT N26 1 C25 CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C21 CONECT H5 1 C1 CONECT H6 1 C2 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N16 CONECT H13 1 N16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1W1 41 HETNAM 1W1 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a- HETNAM 2 1W1 tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine- HETNAM 3 1W1 3-carbonitrile FORMUL 1W1 C18 H15 F2 N5 O1 RESIDUE 1W2 41 CONECT C4 3 C3 N5 N7 CONECT C6 3 C1 N5 H1 CONECT C8 4 N7 C9 H2 H3 CONECT C10 4 C9 C11 O15 H4 CONECT C17 3 C22 C11 C18 CONECT C20 3 C21 C19 F24 CONECT C21 3 C20 C22 H5 CONECT C22 3 C17 C21 F23 CONECT C1 3 C6 C2 H6 CONECT C2 3 C1 C3 H7 CONECT C3 3 C4 C2 C25 CONECT N5 2 C4 C6 CONECT N7 3 C4 C8 C12 CONECT C9 4 C8 C10 H8 H9 CONECT C11 4 C10 C17 C12 N13 CONECT C12 4 N7 C11 H10 H11 CONECT N13 2 C11 C14 CONECT C14 3 N13 O15 N16 CONECT O15 2 C10 C14 CONECT N16 3 C14 H12 H13 CONECT C18 3 C17 C19 H14 CONECT C19 3 C20 C18 H15 CONECT F23 1 C22 CONECT F24 1 C20 CONECT C25 2 C3 N26 CONECT N26 1 C25 CONECT H1 1 C6 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C21 CONECT H6 1 C1 CONECT H7 1 C2 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 N16 CONECT H13 1 N16 CONECT H14 1 C18 CONECT H15 1 C19 END HET 1W2 41 HETNAM 1W2 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a- HETNAM 2 1W2 tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine- HETNAM 3 1W2 3-carbonitrile FORMUL 1W2 C18 H15 F2 N5 O1 RESIDUE 1W3 42 CONECT CAC 4 CAR H1 H2 H3 CONECT CAR 3 CAC CAX CAU CONECT CAX 3 CAR CAJ CAW CONECT CAJ 3 CAX CAI H4 CONECT CAI 3 CAJ CAQ H5 CONECT CAQ 3 CAI OAE CAM CONECT OAE 2 CAQ H6 CONECT CAM 3 CAQ CAW H7 CONECT CAW 3 CAX CAM OAN CONECT OAN 2 CAW CAV CONECT CAV 3 OAN OAD CAU CONECT OAD 1 CAV CONECT CAU 3 CAR CAV CAH CONECT CAH 3 CAU CAG H8 CONECT CAG 3 CAH CAS H9 CONECT CAS 3 CAG CAK CAL CONECT CAK 3 CAS CAO H10 CONECT CAO 3 CAK CAA CAT CONECT CAA 4 CAO H11 H12 H13 CONECT CAT 3 CAO OAF CAP CONECT OAF 2 CAT H14 CONECT CAP 3 CAT CAB CAL CONECT CAB 4 CAP H15 H16 H17 CONECT CAL 3 CAS CAP H18 CONECT H1 1 CAC CONECT H2 1 CAC CONECT H3 1 CAC CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 OAE CONECT H7 1 CAM CONECT H8 1 CAH CONECT H9 1 CAG CONECT H10 1 CAK CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 OAF CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAL END HET 1W3 42 HETSYN 1W3 (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl HETSYN 2 1W3 -2H-chromen-2-one HETNAM 1W3 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)etheny HETNAM 2 1W3 l]-4-methyl-2H-chromen-2-one FORMUL 1W3 C20 H18 O4 RESIDUE 1W4 54 CONECT C1 3 O2 C3 S1 CONECT O2 1 C1 CONECT C3 3 C1 C4 C8 CONECT C4 3 C3 C5 H1 CONECT C5 3 C4 C6 N9 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C12 CONECT C8 3 C3 C7 H3 CONECT N9 3 C5 C10 C11 CONECT C10 4 N9 H4 H5 H6 CONECT C11 4 N9 H7 H8 H9 CONECT C12 3 C7 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 H12 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 O28 CONECT C18 3 C17 C19 C27 CONECT C19 3 C14 C18 H13 CONECT C26 4 C16 H14 H15 H16 CONECT C27 4 C18 H17 H18 H19 CONECT O28 2 C17 H20 CONECT S1 2 C1 C2 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H13 1 C19 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 CONECT H20 1 O28 CONECT C2 3 S1 C9 C23 CONECT C9 3 C2 C20 H21 CONECT C20 3 C9 C21 H22 CONECT C21 3 C20 C22 F1 CONECT C22 3 C21 C23 H23 CONECT C23 3 C2 C22 H24 CONECT F1 1 C21 CONECT H21 1 C9 CONECT H22 1 C20 CONECT H23 1 C22 CONECT H24 1 C23 END HET 1W4 54 HETNAM 1W4 S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydrox HETNAM 2 1W4 y-3,5-dimethylphenyl)ethenyl]benzenecarbothioate FORMUL 1W4 C25 H24 F N O2 S RESIDUE 1W5 37 CONECT N 3 C5 ON1 ON2 CONECT P 4 O5' OP1 OP2 OP3 CONECT C1 3 C2 C6 C1' CONECT C2 3 C1 O2 N3 CONECT O2 2 C2 H15 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H1 H2 CONECT C5 3 N C4 C6 CONECT C6 3 C1 C5 H4 CONECT C1' 4 C1 C2' O4' H5 CONECT C2' 4 C1' C3' H6 H7 CONECT C3' 4 C2' O3' C4' H8 CONECT O3' 2 C3' H9 CONECT C4' 4 C3' O4' C5' H10 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H11 H12 CONECT O5' 2 P C5' CONECT ON1 1 N CONECT ON2 1 N CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P HOP3 CONECT H1 1 N4 CONECT H2 1 N4 CONECT H4 1 C6 CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C3' CONECT H9 1 O3' CONECT H10 1 C4' CONECT H11 1 C5' CONECT H12 1 C5' CONECT HOP1 1 OP1 CONECT HOP3 1 OP3 CONECT H15 1 O2 END HET 1W5 37 HETNAM 1W5 (1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhy HETNAM 2 1W5 dro-2-deoxy-5-O-phosphono-D-erythro-pentitol FORMUL 1W5 C10 H14 N3 O9 P1 RESIDUE 1W6 38 CONECT O12 1 C12 CONECT C12 3 O12 C26 N13 CONECT C26 3 C12 S27 N30 CONECT S27 2 C26 C28 CONECT C28 3 S27 C34 C29 CONECT C34 3 C28 C33 H1 CONECT C33 3 C34 C32 H2 CONECT C32 3 C33 C31 H3 CONECT C31 3 C32 C29 H4 CONECT C29 3 C28 C31 N30 CONECT N30 2 C26 C29 CONECT N13 3 C12 C14 H5 CONECT C14 3 N13 S15 C18 CONECT S15 2 C14 C16 CONECT C16 3 S15 C17 H6 CONECT C17 3 C16 C18 H7 CONECT C18 3 C14 C17 C19 CONECT C19 3 C18 O19 N20 CONECT O19 1 C19 CONECT N20 3 C19 C21 H8 CONECT C21 3 N20 O22 O21 CONECT O22 1 C21 CONECT O21 2 C21 C37 CONECT C37 4 O21 C38 H9 H10 CONECT C38 4 C37 H11 H12 H13 CONECT H1 1 C34 CONECT H2 1 C33 CONECT H3 1 C32 CONECT H4 1 C31 CONECT H5 1 N13 CONECT H6 1 C16 CONECT H7 1 C17 CONECT H8 1 N20 CONECT H9 1 C37 CONECT H10 1 C37 CONECT H11 1 C38 CONECT H12 1 C38 CONECT H13 1 C38 END HET 1W6 38 HETNAM 1W6 ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]thiophe HETNAM 2 1W6 n-3-yl}carbonyl)carbamate FORMUL 1W6 C16 H13 N3 O4 S2 RESIDUE 1W7 44 CONECT C1 3 C2 C3 N2 CONECT C2 3 C1 C7 C9 CONECT C3 3 C1 C4 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C7 N1 CONECT C7 3 C2 C5 H3 CONECT C8 4 N2 H4 H5 H6 CONECT C9 4 C2 C12 H7 H8 CONECT C10 3 C11 C18 H9 CONECT C11 3 C10 C19 C20 CONECT C12 4 C9 C13 H10 H11 CONECT C13 3 C12 N2 O2 CONECT C15 4 C16 S1 H12 H13 CONECT C16 3 C15 C17 C18 CONECT C17 3 C16 C19 H14 CONECT C18 3 C10 C16 H15 CONECT C19 3 C11 C17 H16 CONECT N1 3 C5 S1 H17 CONECT N2 3 C1 C8 C13 CONECT O1 1 S1 CONECT O2 1 C13 CONECT O3 1 S1 CONECT S1 4 C15 N1 O1 O3 CONECT C20 4 C11 H18 H19 H20 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 N1 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 END HET 1W7 44 HETNAM 1W7 N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(4 HETNAM 2 1W7 -methylphenyl)methanesulfonamide FORMUL 1W7 C18 H20 N2 O3 S1 RESIDUE 1W8 60 CONECT N 2 O C2 CONECT C 4 C1 HC1 HC2 HC3 CONECT O 2 N C1 CONECT C1 4 C O H11C H12C CONECT N1 2 C3 S CONECT O1 1 C5 CONECT S1 2 C7 C11 CONECT C2 3 N C3 C5 CONECT N2 2 C3 C4 CONECT O2 1 C8 CONECT S2 2 C10 C12 CONECT C3 3 N1 C2 N2 CONECT N3 3 C4 H31N H32N CONECT O3 1 C21 CONECT S3 2 C12 C14 CONECT C4 3 N2 N3 S CONECT N4 3 C5 C6 H4 CONECT O4 2 C21 HA CONECT C5 3 O1 C2 N4 CONECT N5 3 C7 C8 C9 CONECT C6 4 N4 C7 C8 H6 CONECT N6 2 C12 C13 CONECT C7 4 S1 N5 C6 H7 CONECT N7 3 C17 C18 C20 CONECT C8 3 O2 N5 C6 CONECT C9 3 N5 C10 C21 CONECT C10 3 S2 C9 C11 CONECT C11 4 S1 C10 H111 H112 CONECT C12 3 S2 S3 N6 CONECT C13 3 N6 C14 C15 CONECT C14 3 S3 C13 H14 CONECT C15 3 C13 C16 C19 CONECT C16 3 C15 C17 H16 CONECT C17 3 N7 C16 H17 CONECT C18 3 N7 C19 H18 CONECT C19 3 C15 C18 H19 CONECT C20 4 N7 H201 H202 H203 CONECT C21 3 O3 O4 C9 CONECT S 2 N1 C4 CONECT HC1 1 C CONECT HC2 1 C CONECT HC3 1 C CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H7 1 C7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H31N 1 N3 CONECT H32N 1 N3 CONECT H14 1 C14 CONECT H4 1 N4 CONECT H6 1 C6 CONECT HA 1 O4 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H16 1 C16 CONECT H19 1 C19 END HET 1W8 60 HETNAM 1W8 Ceftaroline FORMUL 1W8 C22 H21 N8 O5 S4 1+ RESIDUE 1W9 37 CONECT C 3 O CA OXT CONECT N 2 CA C4A CONECT O 1 C CONECT P 4 O1P O2P O3P O4P CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H1 CONECT C4 3 C3 C5 C4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H2 CONECT CA 4 C N CB H3 CONECT CB 4 CA OG H4 H5 CONECT OG 2 CB H6 CONECT O1P 2 P H7 CONECT C2A 4 C2 H8 H9 H10 CONECT O2P 2 P H11 CONECT O3P 1 P CONECT C4A 3 N C4 H12 CONECT O4P 2 P C5A CONECT C5A 4 C5 O4P H13 H14 CONECT OXT 2 C H15 CONECT H1 1 O3 CONECT H2 1 C6 CONECT H3 1 CA CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 OG CONECT H7 1 O1P CONECT H8 1 C2A CONECT H9 1 C2A CONECT H10 1 C2A CONECT H11 1 O2P CONECT H12 1 C4A CONECT H13 1 C5A CONECT H14 1 C5A CONECT H15 1 OXT END HET 1W9 37 HETNAM 1W9 (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl) HETNAM 2 1W9 pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic aci HETNAM 3 1W9 d FORMUL 1W9 C11 H15 N2 O8 P1 RESIDUE 1WA 39 CONECT OP3 2 P HOP3 CONECT P 4 OP3 O5' OP1 OP2 CONECT N1 2 C2 C6 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 N5 N9 CONECT N5 3 C4 C6 C7 CONECT C6 3 N1 N5 O6 CONECT O6 2 C6 HO6 CONECT C7 3 N5 C8 H7 CONECT C8 3 C7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' C3' H2' H2'A CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT HOP3 1 OP3 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H2'A 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HOP1 1 OP1 CONECT HO6 1 O6 END HET 1WA 39 HETNAM 1WA 2-amino-8-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofu HETNAM 2 1WA ranosyl)-4-hydroxy-1H-imidazo[1,2-a][1,3,5]triazine-5,8 HETNAM 3 1WA -diium FORMUL 1WA C10 H16 N5 O7 P1 2+ RESIDUE 1WB 22 CONECT C1 3 CO1 CO2 CC CONECT CO1 3 C1 CM1 H1 CONECT CO2 3 C1 CM2 H2 CONECT CM1 3 CO1 CZ CCC CONECT CM2 3 CO2 OM CZ CONECT OM 2 CM2 CV CONECT CZ 3 CM1 CM2 H3 CONECT CC 3 C1 O1 O2 CONECT CV 4 OM H4 H5 H6 CONECT O1 1 CC CONECT O2 2 CC H7 CONECT CCC 3 CM1 O11 O22 CONECT O11 2 CCC H8 CONECT O22 1 CCC CONECT H1 1 CO1 CONECT H2 1 CO2 CONECT H3 1 CZ CONECT H4 1 CV CONECT H5 1 CV CONECT H6 1 CV CONECT H7 1 O2 CONECT H8 1 O11 END HET 1WB 22 HETNAM 1WB 5-methoxybenzene-1,3-dicarboxylic acid FORMUL 1WB C9 H8 O5 RESIDUE 1WC 22 CONECT C1 4 C2 H16 H17 H15 CONECT C2 3 C1 C7 N3 CONECT C6 3 C7 N5 H18 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C13 C9 CONECT C10 3 C11 C9 H20 CONECT C11 3 C10 C12 H21 CONECT C12 3 C11 C13 H22 CONECT C13 3 C8 C12 CL1 CONECT N3 3 C2 N5 H4 CONECT N5 2 C6 N3 CONECT C9 3 C8 C10 H19 CONECT CL1 1 C13 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H15 1 C1 CONECT H18 1 C6 CONECT H20 1 C10 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H4 1 N3 CONECT H19 1 C9 END HET 1WC 22 HETNAM 1WC 4-(2-chlorophenyl)-5-methyl-1H-pyrazole FORMUL 1WC C10 H9 Cl1 N2 RESIDUE 1WD 15 CONECT O10 2 C8 H1 CONECT C8 3 O10 O9 C3 CONECT O9 1 C8 CONECT C3 3 C8 N4 C2 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H2 CONECT C6 3 C5 C1 H3 CONECT C1 3 C6 C2 H4 CONECT C2 3 C3 C1 S7 CONECT S7 2 C2 H5 CONECT H1 1 O10 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C1 CONECT H5 1 S7 END HET 1WD 15 HETNAM 1WD 3-sulfanylpyridine-2-carboxylic acid FORMUL 1WD C6 H5 N O2 S RESIDUE 1WE 23 CONECT N 3 CA H1 H2 CONECT CA 4 N C CB H4 CONECT C 4 CA H5 H6 H7 CONECT CB 4 CA CG H8 H9 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 H10 CONECT CD2 3 CG CE2 H11 CONECT CE1 3 CD1 CZ H12 CONECT CE2 3 CD2 CZ H13 CONECT CZ 3 CE1 CE2 H14 CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C CONECT H8 1 CB CONECT H9 1 CB CONECT H10 1 CD1 CONECT H11 1 CD2 CONECT H12 1 CE1 CONECT H13 1 CE2 CONECT H14 1 CZ END HET 1WE 23 HETSYN 1WE Dextroamphetamine; D-amphetamine; Dexamphetamine; Dexed HETSYN 2 1WE rine; Dextrostat HETNAM 1WE (2S)-1-phenylpropan-2-amine FORMUL 1WE C9 H13 N RESIDUE 1WF 27 CONECT C 4 CA H1 H2 H3 CONECT OH 2 CZ H4 CONECT CZ 3 OH CE1 CE2 CONECT CE1 3 CZ CD1 H5 CONECT CD1 3 CE1 CG H6 CONECT CE2 3 CZ CD2 H7 CONECT CD2 3 CE2 CG H8 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG CA H9 H10 CONECT CA 4 C CB N H11 CONECT N 3 CA C10 H12 CONECT C10 4 N H14 H15 H16 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 OH CONECT H5 1 CE1 CONECT H6 1 CD1 CONECT H7 1 CE2 CONECT H8 1 CD2 CONECT H9 1 CB CONECT H10 1 CB CONECT H11 1 CA CONECT H12 1 N CONECT H14 1 C10 CONECT H15 1 C10 CONECT H16 1 C10 END HET 1WF 27 HETSYN 1WF 4-Hydroxymethamphetamine HETNAM 1WF 4-[(2S)-2-(methylamino)propyl]phenol FORMUL 1WF C10 H15 N1 O1 RESIDUE 1WG 14 CONECT O01 1 C02 CONECT C02 3 O01 C03 C10 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 O07 C08 CONECT O07 1 C06 CONECT C08 3 C06 O09 C10 CONECT O09 2 C08 H3 CONECT C10 3 C02 C08 H4 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 O09 CONECT H4 1 C10 END HET 1WG 14 HETSYN 1WG 2,5-dihydroxybenzoquinone HETNAM 1WG 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione FORMUL 1WG C6 H4 O4 RESIDUE 1WH 44 CONECT C 3 C7A N2 O2 CONECT C7A 3 C C2 C3A CONECT N 3 C1 H1 H2 CONECT C1 4 N C3 H4 H5 CONECT C2 3 C7A C3 C14 CONECT C3 3 C1 C2 C5 CONECT C4 4 C5 H6 H7 H8 CONECT C5 3 C3 C4 N1 CONECT N1 2 C5 C3A CONECT C3A 3 C7A N1 C6 CONECT C6 4 C3A N2 H9 H10 CONECT N2 3 C C6 C7 CONECT C7 4 N2 C8 H11 H12 CONECT C8 4 C7 O1 H13 H14 CONECT O1 2 C8 C10 CONECT C10 4 O1 H15 H16 H17 CONECT C14 3 C2 C15 C19 CONECT C15 3 C14 CL C16 CONECT CL 1 C15 CONECT C16 3 C15 C17 H18 CONECT C17 3 C16 CL1 C18 CONECT CL1 1 C17 CONECT C18 3 C17 C19 H19 CONECT C19 3 C14 C18 H20 CONECT O2 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C10 CONECT H16 1 C10 CONECT H17 1 C10 CONECT H18 1 C16 CONECT H19 1 C18 CONECT H20 1 C19 END HET 1WH 44 HETNAM 1WH 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethy HETNAM 2 1WH l)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one FORMUL 1WH C18 H19 Cl2 N3 O2 RESIDUE 1WI 61 CONECT C10 3 C15 C09 C11 CONECT C13 3 C12 C14 F01 CONECT C15 3 C10 C14 H1 CONECT C17 4 C18 N03 H2 H3 CONECT C20 4 C19 N03 H4 H5 CONECT C21 4 C22 C24 N04 H6 CONECT C22 4 C21 C23 H7 H8 CONECT C24 4 C21 C25 H9 H10 CONECT C01 3 C08 N01 O01 CONECT C02 3 N01 N02 O02 CONECT C03 3 C04 C08 N02 CONECT C04 3 C03 C05 H11 CONECT C05 3 C04 C06 H12 CONECT C06 3 C05 C07 H13 CONECT C07 3 C06 C08 H14 CONECT C08 3 C01 C03 C07 CONECT C09 4 C10 N02 H15 H16 CONECT C11 3 C10 C12 H17 CONECT C12 3 C13 C11 H18 CONECT C14 3 C13 C15 C16 CONECT C16 3 C14 N03 O03 CONECT C18 4 C17 N04 H19 H20 CONECT C19 3 C20 N04 O04 CONECT C23 4 C22 H21 H22 H23 CONECT C25 4 C24 H24 H25 H26 CONECT F01 1 C13 CONECT N01 3 C01 C02 H27 CONECT N02 3 C02 C03 C09 CONECT N03 3 C17 C20 C16 CONECT N04 3 C21 C18 C19 CONECT O01 1 C01 CONECT O02 1 C02 CONECT O03 1 C16 CONECT O04 1 C19 CONECT H1 1 C15 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C04 CONECT H12 1 C05 CONECT H13 1 C06 CONECT H14 1 C07 CONECT H15 1 C09 CONECT H16 1 C09 CONECT H17 1 C11 CONECT H18 1 C12 CONECT H19 1 C18 CONECT H20 1 C18 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 N01 END HET 1WI 61 HETNAM 1WI 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-pipera HETNAM 2 1WI zin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione FORMUL 1WI C25 H27 F N4 O4 RESIDUE 1WJ 53 CONECT C1 3 C2 C8 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 C7 H2 H3 CONECT C7 4 C6 C24 H4 H5 CONECT C8 3 C1 C5 N9 CONECT C13 3 C1 N12 O14 CONECT N9 2 C8 C10 CONECT C10 3 N9 N11 N12 CONECT N11 3 C10 H6 H7 CONECT N12 3 C13 C10 H8 CONECT O14 1 C13 CONECT N15 3 C3 C17 H9 CONECT N16 2 C4 C17 CONECT C17 3 N15 N16 N18 CONECT N18 3 C17 C19 H11 CONECT C19 4 N18 H12 H13 H14 CONECT C20 4 O21 O23 C27 H15 CONECT O21 2 C20 C22 CONECT C22 4 O21 H16 H17 H18 CONECT O23 2 C20 C24 CONECT C24 4 C7 O23 C25 H19 CONECT C25 4 C24 O26 C27 H20 CONECT O26 2 C25 H21 CONECT C27 4 C20 C25 O28 H22 CONECT O28 2 C27 C CONECT C 4 O28 H23 H24 H25 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N11 CONECT H7 1 N11 CONECT H8 1 N12 CONECT H9 1 N15 CONECT H11 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 O26 CONECT H22 1 C27 CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C END HET 1WJ 53 HETNAM 1WJ methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H- HETNAM 2 1WJ imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-b HETNAM 3 1WJ eta-D-ribo-hexofuranoside FORMUL 1WJ C18 H24 N6 O5 RESIDUE 1WK 50 CONECT C1 3 C2 C8 C9 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N15 CONECT C4 3 C3 C5 N16 CONECT C5 3 C4 C6 C8 CONECT C6 4 C5 C7 H2 H3 CONECT C7 4 C6 C24 H4 H5 CONECT C8 3 C1 C5 N10 CONECT C9 3 C1 N13 O14 CONECT N10 2 C8 C11 CONECT C11 3 N10 N12 N13 CONECT N12 3 C11 H6 H7 CONECT N13 3 C9 C11 H8 CONECT O14 1 C9 CONECT N15 3 C3 C17 H9 CONECT N16 2 C4 C17 CONECT C17 3 N15 N16 N18 CONECT N18 3 C17 C19 H11 CONECT C19 4 N18 H12 H13 H14 CONECT C20 4 O21 C22 C26 H15 CONECT O21 2 C20 H16 CONECT C22 4 C20 O23 C24 H17 CONECT O23 2 C22 H18 CONECT C24 4 C7 C22 O25 H19 CONECT O25 2 C24 C26 CONECT C26 4 C20 O25 O27 H20 CONECT O27 2 C26 C28 CONECT C28 4 O27 H21 H22 H23 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 N12 CONECT H7 1 N12 CONECT H8 1 N13 CONECT H9 1 N15 CONECT H11 1 N18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 O21 CONECT H17 1 C22 CONECT H18 1 O23 CONECT H19 1 C24 CONECT H20 1 C26 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H23 1 C28 END HET 1WK 50 HETNAM 1WK methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H- HETNAM 2 1WK imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo- HETNAM 3 1WK hexofuranoside FORMUL 1WK C17 H22 N6 O5 RESIDUE 1WL 50 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 3 C02 O04 H1 CONECT O04 2 N03 H2 CONECT C05 4 C02 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 C27 H15 H16 CONECT C27 3 C26 N28 C31 CONECT N28 3 C27 C29 H17 CONECT C29 3 N28 N30 H18 CONECT N30 2 C29 C31 CONECT C31 3 C27 N30 H20 CONECT H1 1 N03 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 N28 CONECT H18 1 C29 CONECT H20 1 C31 END HET 1WL 50 HETNAM 1WL Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl} HETNAM 2 1WL -N-hydroxy-L-histidinamide FORMUL 1WL C23 H19 N5 O3 RESIDUE 1WM 55 CONECT O01 2 N02 H1 CONECT N02 3 O01 C03 H2 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 O27 C29 H15 CONECT O27 2 C26 H16 CONECT C29 3 C26 C30 C35 CONECT C30 3 C29 C31 H17 CONECT C31 3 C30 C32 H18 CONECT C32 3 C31 O33 C34 CONECT O33 2 C32 H19 CONECT C34 3 C32 C35 H20 CONECT C35 3 C29 C34 H21 CONECT H1 1 O01 CONECT H2 1 N02 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 O27 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 O33 CONECT H20 1 C34 CONECT H21 1 C35 END HET 1WM 55 HETNAM 1WM (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl] HETNAM 2 1WM benzoyl}-N,beta-dihydroxy-L-tyrosinamide FORMUL 1WM C26 H21 N3 O5 RESIDUE 1WN 58 CONECT O01 2 N02 H1 CONECT N02 3 O01 C03 H2 CONECT C03 3 N02 O04 C05 CONECT O04 1 C03 CONECT C05 4 C03 N06 C26 H3 CONECT N06 3 C05 C07 H4 CONECT C07 3 N06 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 C10 C25 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C24 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 2 C15 C17 CONECT C17 3 C16 C18 C23 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 H8 CONECT C20 3 C19 N21 C22 CONECT N21 3 C20 H9 H10 CONECT C22 3 C20 C23 H11 CONECT C23 3 C17 C22 H12 CONECT C24 3 C12 C25 H13 CONECT C25 3 C09 C24 H14 CONECT C26 4 C05 O27 C28 C29 CONECT O27 2 C26 H15 CONECT C28 4 C26 H16 H17 H18 CONECT C29 3 C26 C30 C35 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 O33 C34 CONECT O33 2 C32 H21 CONECT C34 3 C32 C35 H22 CONECT C35 3 C29 C34 H23 CONECT H1 1 O01 CONECT H2 1 N02 CONECT H3 1 C05 CONECT H4 1 N06 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C18 CONECT H8 1 C19 CONECT H9 1 N21 CONECT H10 1 N21 CONECT H11 1 C22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 O27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 O33 CONECT H22 1 C34 CONECT H23 1 C35 END HET 1WN 58 HETNAM 1WN (betaS)-Nalpha-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl] HETNAM 2 1WN benzoyl}-N,beta-dihydroxy-beta-methyl-L-tyrosinamide FORMUL 1WN C27 H23 N3 O5 RESIDUE 1WO 49 CONECT OAA 1 CAB CONECT CAB 3 OAA CAC CAT CONECT CAC 3 CAB OAD CAE CONECT OAD 2 CAC H1 CONECT CAE 3 CAC CAF CAR CONECT CAF 4 CAE CAG CAH CAN CONECT CAG 4 CAF H2 H3 H4 CONECT CAH 4 CAF CAI H5 H6 CONECT CAI 4 CAH CAJ H7 H8 CONECT CAJ 4 CAI CAK H9 H10 CONECT CAK 4 CAJ CAL CAM CAN CONECT CAL 4 CAK H11 H12 H13 CONECT CAM 4 CAK H14 H15 H16 CONECT CAN 4 CAF CAK CAO H17 CONECT CAO 3 CAN OAP CAQ CONECT OAP 1 CAO CONECT CAQ 3 CAO CAR H18 CONECT CAR 3 CAE CAQ CAS CONECT CAS 3 CAR CAT H19 CONECT CAT 3 CAB CAS CAU CONECT CAU 4 CAT CAW CAV H20 CONECT CAW 4 CAU H21 H22 H23 CONECT CAV 4 CAU H24 H25 H26 CONECT H1 1 OAD CONECT H2 1 CAG CONECT H3 1 CAG CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAL CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAM CONECT H15 1 CAM CONECT H16 1 CAM CONECT H17 1 CAN CONECT H18 1 CAQ CONECT H19 1 CAS CONECT H20 1 CAU CONECT H21 1 CAW CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 CAV CONECT H25 1 CAV CONECT H26 1 CAV END HET 1WO 49 HETSYN 1WO taxodione HETNAM 1WO (5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione FORMUL 1WO C20 H26 O3 RESIDUE 1WP 41 CONECT C1 4 C2 C6 N7 C10 CONECT C2 4 C1 C3 O9 H1 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 H4 H5 CONECT C5 4 C4 C6 H6 H7 CONECT C6 4 C1 C5 H8 H9 CONECT N7 2 C1 C8 CONECT C8 3 N7 O9 N17 CONECT O9 2 C2 C8 CONECT C10 3 C1 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H14 CONECT C16 3 C14 C18 C22 CONECT N17 3 C8 H15 H10 CONECT C18 3 C16 N19 H16 CONECT N19 2 C18 C20 CONECT C20 3 N19 C21 H17 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C16 C21 H18 CONECT CL1 1 C21 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 N17 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C22 CONECT H10 1 N17 END HET 1WP 41 HETNAM 1WP (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6, HETNAM 2 1WP 7,7a-hexahydro-1,3-benzoxazol-2-amine FORMUL 1WP C18 H18 Cl1 N3 O1 RESIDUE 1WQ 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O4 C26 H4 CONECT O4 2 C2 C5 CONECT C5 3 O4 C6 C24 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 C23 CONECT C9 4 C8 N10 H7 H8 CONECT N10 3 C9 C11 C15 CONECT C11 4 N10 C12 H10 H11 CONECT C12 4 C11 C13 H12 H13 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H14 CONECT C15 4 N10 C14 H15 H16 CONECT C16 3 C13 C17 C22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 CL C21 CONECT CL 1 C19 CONECT C21 3 C19 C22 H19 CONECT C22 3 C16 C21 H20 CONECT C23 3 C8 C24 H21 CONECT C24 3 C5 C23 N25 CONECT N25 3 C24 C26 H22 CONECT C26 3 C2 N25 O27 CONECT O27 1 C26 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 N25 END HET 1WQ 47 HETNAM 1WQ (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl HETNAM 2 1WQ ]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one FORMUL 1WQ C21 H21 Cl1 N2 O2 RESIDUE 1WR 50 CONECT C4 4 C5 C6 C11 H1 CONECT C5 4 C4 N3 H2 H3 CONECT C6 4 C4 C7 H4 H5 CONECT C7 4 C6 C8 H6 H7 CONECT C8 4 C7 N3 H8 H9 CONECT C9 4 C10 N3 H10 H11 CONECT C10 4 C9 C12 H12 H13 CONECT C11 3 C4 O1 O2 CONECT C12 3 C10 C13 H14 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 C16 C18 CONECT C15 3 C13 C17 C19 CONECT C16 3 C14 C20 H15 CONECT C17 3 C15 C21 H16 CONECT C18 3 C14 C22 H17 CONECT C19 3 C15 C23 H18 CONECT C20 3 C16 C24 H19 CONECT C21 3 C17 C25 H20 CONECT C22 3 C18 C24 H21 CONECT C23 3 C19 C25 H22 CONECT C24 3 C20 C22 H23 CONECT C25 3 C21 C23 H24 CONECT N3 3 C5 C8 C9 CONECT O1 2 C11 H26 CONECT O2 1 C11 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H26 1 O1 END HET 1WR 50 HETSYN 1WR SKF89976A HETNAM 1WR (3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic HETNAM 2 1WR acid FORMUL 1WR C22 H25 N O2 RESIDUE 1WS 47 CONECT O23 1 C21 CONECT C21 3 O23 N22 C8 CONECT N22 3 C21 C24 H22 CONECT C24 4 N22 C25 H241 H242 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 C25 N27 H261 H262 CONECT N27 3 C26 H271 H272 CONECT C8 3 C21 C7 N9 CONECT C7 3 C8 C4 C6 CONECT C4 4 C7 C3 H41C H42C CONECT C3 4 C4 C2 H31C H32C CONECT N9 2 C8 N10 CONECT N10 3 N9 C6 H10 CONECT C6 3 C7 N10 C1 CONECT C1 3 C6 C11 C2 CONECT C11 3 C1 N12 N13 CONECT N12 3 C11 N5 H12 CONECT N5 2 N12 C2 CONECT C2 3 C3 C1 N5 CONECT N13 3 C11 C14 H13 CONECT C14 3 N13 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 F20 C17 CONECT F20 1 C18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT H22 1 N22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 N27 CONECT H272 1 N27 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H31C 1 C3 CONECT H32C 1 C3 CONECT H10 1 N10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H16 1 C16 END HET 1WS 47 HETNAM 1WS N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tet HETNAM 2 1WS rahydropyrazolo[3,4-e]indazole-3-carboxamide FORMUL 1WS C18 H20 F1 N7 O1 RESIDUE 1WT 57 CONECT N1 2 C2 C11 CONECT C2 3 N1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C4A H3 CONECT C4A 3 C4 N5 C11 CONECT N5 3 C4A C6 C12 CONECT C6 3 N5 C6A O13 CONECT C6A 3 C6 C7 C10 CONECT C7 3 C6A C8 H4 CONECT C8 3 C7 C9 C16 CONECT C9 3 C8 N10 H5 CONECT N10 2 C9 C10 CONECT C10 3 C6A N10 N11 CONECT N11 3 C10 C11 C14 CONECT C11 3 N1 C4A N11 CONECT C12 4 N5 H6 H7 H8 CONECT O13 1 C6 CONECT C14 4 N11 C15 H9 H10 CONECT C15 4 C14 H11 H12 H13 CONECT C16 4 C8 C17 H14 H15 CONECT C17 4 C16 O18 H16 H17 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C25 CONECT C20 3 C19 C21 H18 CONECT C21 3 C20 N22 H19 CONECT N22 3 C21 O23 C24 CONECT O23 2 N22 H20 CONECT C24 3 N22 C25 C26 CONECT C25 3 C19 C24 C29 CONECT C26 3 C24 C27 H21 CONECT C27 3 C26 C28 H22 CONECT C28 3 C27 C29 H23 CONECT C29 3 C25 C28 H24 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 O23 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C29 END HET 1WT 57 HETNAM 1WT 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethy HETNAM 2 1WT l]dipyrido[3,2-[1,4]diazepin-6-one FORMUL 1WT C25 H24 N5 O3 RESIDUE 1WU 33 CONECT F7 1 C3 CONECT C3 3 F7 C5 C1 CONECT C5 3 C3 C6 H1 CONECT C6 3 C5 C8 C4 CONECT C8 4 C6 N9 H2 H3 CONECT N9 3 C8 H4 H5 CONECT C4 3 C6 C2 H7 CONECT C2 3 C4 C1 H8 CONECT C1 3 C3 C2 O10 CONECT O10 2 C1 C15 CONECT C15 3 O10 C13 C16 CONECT C13 3 C15 C11 H9 CONECT C16 3 C15 C14 H10 CONECT C14 3 C16 C12 H11 CONECT C12 3 C14 C18 C11 CONECT C18 4 C12 O19 H12 H6 CONECT O19 2 C18 B17 CONECT B17 3 O19 C11 O20 CONECT C11 3 C13 C12 B17 CONECT O20 2 B17 H13 CONECT H1 1 C5 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 N9 CONECT H5 1 N9 CONECT H7 1 C4 CONECT H8 1 C2 CONECT H9 1 C13 CONECT H10 1 C16 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 O20 CONECT H6 1 C18 END HET 1WU 33 HETSYN 1WU 6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaboro HETSYN 2 1WU l-1(3H)-ol HETNAM 1WU 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1( HETNAM 2 1WU 3H)-ol FORMUL 1WU C14 H13 B1 F1 N1 O3 RESIDUE 1WV 53 CONECT C10 4 C09 C11 H1 H7 CONECT C13 4 C12 C14 H2 H9 CONECT C17 4 O16 C18 H3 H4 CONECT C20 4 C18 O21 H5 H6 CONECT C07 3 C08 H8 C1 CONECT C08 3 C07 C09 H10 CONECT C09 4 C10 C08 H12 H13 CONECT C11 4 C10 C12 H14 H11 CONECT C12 4 C13 C11 H15 H19 CONECT C14 3 C13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C17 C14 CONECT C18 4 C17 C20 O19 H16 CONECT O19 2 C18 H17 CONECT O21 2 C20 H18 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H8 1 C07 CONECT H10 1 C08 CONECT H12 1 C09 CONECT H13 1 C09 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C18 CONECT H17 1 O19 CONECT H18 1 O21 CONECT C1 4 C07 C2 H20 H21 CONECT C2 4 C1 C3 H22 H23 CONECT C3 4 C2 C4 H24 H25 CONECT C4 4 C3 C5 H26 H27 CONECT C5 4 C4 C6 H28 H29 CONECT C6 4 C5 H30 H31 H32 CONECT H7 1 C10 CONECT H9 1 C13 CONECT H11 1 C11 CONECT H19 1 C12 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C2 CONECT H23 1 C2 CONECT H24 1 C3 CONECT H25 1 C3 CONECT H26 1 C4 CONECT H27 1 C4 CONECT H28 1 C5 CONECT H29 1 C5 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C6 END HET 1WV 53 HETNAM 1WV (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate FORMUL 1WV C17 H32 O4 RESIDUE 1WW 36 CONECT C1 3 C2 C4 H1 CONECT CL1 1 C17 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C5 H3 CONECT C4 3 C1 C6 H4 CONECT C5 3 C3 C6 H5 CONECT C6 3 C4 C5 I7 CONECT I7 1 C6 CONECT C8 4 C2 N9 H8 H8A CONECT N9 3 C8 C10 HN9 CONECT C10 3 N9 O11 C13 CONECT O11 1 C10 CONECT C12 3 C13 C15 O19 CONECT C13 3 C10 C12 C14 CONECT C14 3 C13 C16 H14 CONECT C15 3 C12 C17 H15 CONECT C16 3 C14 C17 H16 CONECT C17 3 CL1 C15 C16 CONECT O19 2 C12 C20 CONECT C20 4 O19 C21 H20 H20A CONECT C21 3 C20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 HO23 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HN9 1 N9 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT HO23 1 O23 END HET 1WW 36 HETNAM 1WW {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic aci HETNAM 2 1WW d FORMUL 1WW C16 H13 Cl1 I1 N1 O4 RESIDUE 1WX 36 CONECT C1 3 C2 C3 C7 CONECT C2 3 C1 C4 F24 CONECT C3 3 C1 C5 F27 CONECT C4 3 C2 C6 F25 CONECT C5 3 C3 C6 F26 CONECT C6 3 C4 C5 BR2 CONECT C7 4 C1 N8 H1 H2 CONECT C9 3 C10 O16 N8 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C13 O17 CONECT C12 3 C10 C14 H3 CONECT C13 3 C11 C15 H4 CONECT C14 3 C12 C15 H5 CONECT C15 3 C13 C14 CL2 CONECT C18 4 C19 O17 H6 H7 CONECT C19 3 C18 O21 O20 CONECT O21 2 C19 H8 CONECT O20 1 C19 CONECT O17 2 C11 C18 CONECT CL2 1 C15 CONECT O16 1 C9 CONECT N8 3 C7 C9 H9 CONECT F27 1 C3 CONECT F24 1 C2 CONECT F25 1 C4 CONECT F26 1 C5 CONECT BR2 1 C6 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C18 CONECT H7 1 C18 CONECT H8 1 O21 CONECT H9 1 N8 END HET 1WX 36 HETNAM 1WX {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chl HETNAM 2 1WX orophenoxy}acetic acid FORMUL 1WX C16 H9 Br1 Cl1 F4 N1 O4 RESIDUE 1WY 50 CONECT C2 3 N1 N4 N7 CONECT C3 3 C5 C22 N1 CONECT C5 3 C3 C6 CL1 CONECT C6 3 C5 N4 H1 CONECT C8 3 N7 C10 C9 CONECT C11 3 C13 C9 N16 CONECT C12 3 C10 C13 H2 CONECT O14 2 C15 C10 CONECT C15 4 O14 H3 H4 H5 CONECT C17 3 C19 N16 O18 CONECT C19 4 C17 C20 H6 H7 CONECT C23 3 C22 N25 H8 CONECT C24 3 C27 C22 C26 CONECT C27 3 C24 C28 H9 CONECT C30 3 C28 C29 H10 CONECT CL1 1 C5 CONECT C22 3 C3 C23 C24 CONECT C28 3 C27 C30 H11 CONECT C29 3 C30 C26 H12 CONECT C26 3 C24 C29 N25 CONECT N25 3 C23 C26 H13 CONECT N1 2 C2 C3 CONECT N4 2 C2 C6 CONECT N7 3 C2 C8 H14 CONECT C10 3 C8 C12 O14 CONECT C13 3 C11 C12 H15 CONECT C9 3 C8 C11 H16 CONECT N16 3 C11 C17 H17 CONECT O18 1 C17 CONECT C20 4 C19 H18 H19 H20 CONECT H1 1 C6 CONECT H2 1 C12 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C23 CONECT H9 1 C27 CONECT H10 1 C30 CONECT H11 1 C28 CONECT H12 1 C29 CONECT H13 1 N25 CONECT H14 1 N7 CONECT H15 1 C13 CONECT H16 1 C9 CONECT H17 1 N16 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C20 END HET 1WY 50 HETNAM 1WY N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}- HETNAM 2 1WY 4-methoxyphenyl)propanamide FORMUL 1WY C22 H20 Cl1 N5 O2 RESIDUE 1WZ 44 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 3 CAA CAJ CAT CONECT CAJ 3 CAP CAR H4 CONECT CAT 3 CAP OAG CAQ CONECT OAG 2 CAT H5 CONECT CAQ 3 CAT CAB CAK CONECT CAB 4 CAQ H6 H7 H8 CONECT CAK 3 CAQ CAR H9 CONECT CAR 3 CAJ CAK CAH CONECT CAH 3 CAR CAI H10 CONECT CAI 3 CAH CAS H11 CONECT CAS 3 CAI CAM CAL CONECT CAM 3 CAS CAV H12 CONECT CAL 3 CAS CAU H13 CONECT CAU 3 CAL CAO CAN CONECT CAO 3 CAU OAF OAE CONECT OAF 2 CAO H14 CONECT OAE 1 CAO CONECT CAN 3 CAU CAV H15 CONECT CAV 3 CAM CAN NAW CONECT NAW 3 CAV CAD CAC CONECT CAD 4 NAW H16 H17 H18 CONECT CAC 4 NAW H19 H20 H21 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAJ CONECT H5 1 OAG CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAK CONECT H10 1 CAH CONECT H11 1 CAI CONECT H12 1 CAM CONECT H13 1 CAL CONECT H14 1 OAF CONECT H15 1 CAN CONECT H16 1 CAD CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAC CONECT H20 1 CAC CONECT H21 1 CAC END HET 1WZ 44 HETSYN 1WZ (E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)b HETSYN 2 1WZ enzoic acid HETNAM 1WZ 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylpheny HETNAM 2 1WZ l)ethenyl]benzoic acid FORMUL 1WZ C19 H21 N O3 RESIDUE 1X0 26 CONECT C17 3 C18 O19 OXT CONECT C18 4 C17 N20 C24 H14 CONECT O19 1 C17 CONECT N20 3 C18 H15 H1 CONECT C24 4 C18 C25 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C25 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 3 C27 H24 C1 CONECT H14 1 C18 CONECT H15 1 N20 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT OXT 2 C17 HXT CONECT HXT 1 OXT CONECT H1 1 N20 CONECT C1 3 C28 H2 H3 CONECT H2 1 C1 CONECT H3 1 C1 END HET 1X0 26 HETNAM 1X0 (2S)-2-aminooct-7-enoic acid FORMUL 1X0 C8 H15 N1 O2 RESIDUE 1X1 24 CONECT C30 3 N31 O32 OXT CONECT N31 3 C30 C33 C37 CONECT O32 1 C30 CONECT C33 4 N31 C34 H28 H29 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 N31 C36 H32 H33 CONECT C38 3 C34 C39 H34 CONECT C39 3 C38 C40 H35 CONECT C40 3 C39 C41 H36 CONECT C41 3 C35 C40 H37 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C40 CONECT H37 1 C41 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1X1 24 HETNAM 1X1 3,4-dihydroisoquinoline-2(1H)-carboxylic acid FORMUL 1X1 C10 H11 N1 O2 RESIDUE 1X2 32 CONECT C10 3 C11 C15 C09 CONECT C11 3 C10 C12 H1 CONECT C12 3 C11 C13 H2 CONECT C13 3 C12 C14 H3 CONECT C14 3 C13 C15 H4 CONECT C15 3 C10 C14 H5 CONECT S01 1 C02 CONECT C02 2 S01 N03 CONECT N03 2 C02 C04 CONECT C04 4 N03 C05 H8 H9 CONECT C05 4 C04 C06 H10 H11 CONECT C06 4 C05 C07 H12 H13 CONECT C07 4 C06 C08 H14 H15 CONECT C08 4 C07 C09 H16 H17 CONECT C09 4 C10 C08 H18 H19 CONECT H1 1 C11 CONECT H2 1 C12 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C15 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 C05 CONECT H12 1 C06 CONECT H13 1 C06 CONECT H14 1 C07 CONECT H15 1 C07 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 C09 CONECT H19 1 C09 END HET 1X2 32 HETNAM 1X2 6-isothiocyanatohexylbenzene FORMUL 1X2 C13 H17 N1 S1 RESIDUE 1X3 103 CONECT C21 3 O22 O23 N20 CONECT O22 1 C21 CONECT O23 2 C21 C42 CONECT C42 4 O23 C46 C43 H38 CONECT C46 4 C42 C45 H45 H46 CONECT C45 4 C46 C44 H43 H44 CONECT C44 4 C45 C43 H41 H42 CONECT C43 4 C42 C44 H39 H40 CONECT C17 3 C18 O19 N10 CONECT C18 4 C17 N20 C24 H14 CONECT O19 1 C17 CONECT N20 3 C21 C18 H15 CONECT C24 4 C18 C25 H16 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C25 C27 H20 H21 CONECT C27 4 C26 C28 H22 H23 CONECT C28 4 C27 C29 H24 H25 CONECT C1 4 C2 C3 H1 H2 CONECT C2 4 C1 C3 N4 C6 CONECT C3 4 C1 C2 C8 H3 CONECT N4 3 C2 C14 H4 CONECT O5 1 C6 CONECT C6 3 C2 O5 N7 CONECT C8 4 C3 C29 H6 H7 CONECT C29 4 C28 C8 H26 H27 CONECT N7 3 C6 S47 H5 CONECT S47 4 N7 O49 O50 C48 CONECT O49 1 S47 CONECT O50 1 S47 CONECT C48 4 S47 C52 C51 H47 CONECT C52 4 C48 C51 H50 H51 CONECT C51 4 C48 C52 H48 H49 CONECT N10 3 C17 C11 C9 CONECT C11 4 N10 C14 C12 H10 CONECT C14 3 N4 C11 O15 CONECT O15 1 C14 CONECT C12 4 C11 C13 H11 H12 CONECT C13 4 C12 C9 O16 H13 CONECT C9 4 N10 C13 H8 H9 CONECT O16 2 C13 C30 CONECT C30 3 O16 N31 O32 CONECT N31 3 C30 C33 C37 CONECT O32 1 C30 CONECT C33 4 N31 C34 H28 H29 CONECT C34 3 C33 C35 C38 CONECT C35 3 C34 C36 C41 CONECT C36 4 C35 C37 H30 H31 CONECT C37 4 N31 C36 H32 H33 CONECT C38 3 C34 C39 H34 CONECT C39 3 C38 C40 H35 CONECT C40 3 C39 C41 H36 CONECT C41 3 C35 C40 H37 CONECT H38 1 C42 CONECT H45 1 C46 CONECT H46 1 C46 CONECT H43 1 C45 CONECT H44 1 C45 CONECT H41 1 C44 CONECT H42 1 C44 CONECT H39 1 C43 CONECT H40 1 C43 CONECT H14 1 C18 CONECT H15 1 N20 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H5 1 N7 CONECT H47 1 C48 CONECT H50 1 C52 CONECT H51 1 C52 CONECT H48 1 C51 CONECT H49 1 C51 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C37 CONECT H33 1 C37 CONECT H34 1 C38 CONECT H35 1 C39 CONECT H36 1 C40 CONECT H37 1 C41 END HET 1X3 103 HETNAM 1X3 (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]ami HETNAM 2 1X3 no}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxoocta HETNAM 3 1X3 decahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopent HETNAM 4 1X3 adecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate FORMUL 1X3 C37 H51 N5 O9 S1 RESIDUE 1X4 23 CONECT O1P 2 P H1A CONECT P 4 O1P O2P O3P O5 CONECT O2P 1 P CONECT O3P 2 P H2A CONECT O5 2 P C5 CONECT C5 4 O5 C4 H51 H52 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 C1 CONECT C3 4 C4 C2 H3 H7 CONECT C2 4 C3 C1 H2 H9 CONECT C1 4 O4 C2 O1 H1 CONECT O1 2 C1 HO1 CONECT H1A 1 O1P CONECT H2A 1 O3P CONECT H51 1 C5 CONECT H52 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H7 1 C3 CONECT H2 1 C2 CONECT H9 1 C2 CONECT H1 1 C1 CONECT HO1 1 O1 END HET 1X4 23 HETSYN 1X4 2,3-dideoxyribose-5-phosphate; 2,3-dideoxy-5-O-phosphon HETSYN 2 1X4 o-alpha-D-ribose; 2,3-dideoxy-5-O-phosphono-D-ribose; 2 HETSYN 3 1X4 ,3-dideoxy-5-O-phosphono-ribose HETNAM 1X4 2,3-dideoxy-5-O-phosphono-alpha-D-ribofuranose FORMUL 1X4 C5 H11 O6 P1 RESIDUE 1X5 43 CONECT CAA 3 CAB CAC NAD CONECT CAB 3 CAA CAE CAF CONECT CAC 3 CAA CAG HAC CONECT NAD 3 CAA CAU HNAD CONECT CAE 3 CAB CAH HAE CONECT CAF 3 CAB OAI OAJ CONECT CAG 3 CAC CAH HAG CONECT CAH 3 CAE CAG NAQ CONECT OAI 2 CAF HOAI CONECT OAJ 1 CAF CONECT CAK 3 CAL CAM CAN CONECT CAL 3 CAK CAO HAL CONECT CAM 3 CAK NAP HAM CONECT CAN 4 CAK NAQ HAN HANA CONECT CAO 3 CAL CAR HAO CONECT NAP 2 CAM CAR CONECT NAQ 3 CAH CAN CAS CONECT CAR 3 CAO NAP HAR CONECT CAS 4 NAQ HAS HASA HASB CONECT CAT 4 CAU CAV CAW HAT CONECT CAU 3 NAD CAT OAX CONECT CAV 4 CAT CAW HAV HAVA CONECT CAW 4 CAT CAV HAW HAWA CONECT OAX 1 CAU CONECT HAC 1 CAC CONECT HNAD 1 NAD CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HOAI 1 OAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HASB 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW END HET 1X5 43 HETNAM 1X5 2-[(cyclopropylcarbonyl)amino]-5-[methyl(pyridin-3-ylme HETNAM 2 1X5 thyl)amino]benzoic acid FORMUL 1X5 C18 H19 N3 O3 RESIDUE 1X6 22 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB1C HB2C CONECT OG 2 CB C7 CONECT C7 3 OG O8 C6 CONECT O8 1 C7 CONECT C6 3 C7 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 3 C5 H41N H42N CONECT OXT 2 C HXT CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HB1C 1 CB CONECT HB2C 1 CB CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41N 1 N4 CONECT H42N 1 N4 CONECT HXT 1 OXT END HET 1X6 22 HETNAM 1X6 O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE FORMUL 1X6 C6 H10 N2 O4 RESIDUE 1X7 20 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 S12 CONECT N6 2 C7 C5 CONECT C7 3 C2 N6 N8 CONECT C9 3 C4 O10 N11 CONECT C13 3 C1 S12 BR1 CONECT C4 3 C3 C9 C5 CONECT C5 3 N6 C4 H2 CONECT N8 3 C7 H3 H4 CONECT O10 1 C9 CONECT N11 3 C9 H5 H6 CONECT S12 2 C3 C13 CONECT BR1 1 C13 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 N8 CONECT H4 1 N8 CONECT H5 1 N11 CONECT H6 1 N11 END HET 1X7 20 HETNAM 1X7 4-amino-2-bromothieno[3,2-c]pyridine-7-carboxamide FORMUL 1X7 C8 H6 Br1 N3 O1 S1 RESIDUE 1X8 24 CONECT C1 3 C2 C13 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 S12 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 N6 H2 CONECT N6 2 C5 C7 CONECT C7 3 C2 N6 N8 CONECT N8 3 C7 H3 H4 CONECT C9 3 C4 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 H5 H6 CONECT S12 2 C3 C13 CONECT C13 3 C1 S12 C14 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 H7 H8 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 N8 CONECT H4 1 N8 CONECT H5 1 N11 CONECT H6 1 N11 CONECT H7 1 N16 CONECT H8 1 N16 END HET 1X8 24 HETNAM 1X8 4-aminothieno[3,2-c]pyridine-2,7-dicarboxamide FORMUL 1X8 C9 H8 N4 O2 S1 RESIDUE 1X9 33 CONECT O1 1 C1 CONECT C1 3 O1 N C2 CONECT N 3 C1 H1 H2 CONECT C2 4 C1 O2 C3 H3 CONECT O2 2 C2 C3 CONECT C3 4 C2 O2 C1' H4 CONECT C1' 3 C3 O1' C2' CONECT O1' 1 C1' CONECT C2' 4 C1' C3' H5 H6 CONECT C3' 4 C2' C4' H7 H8 CONECT C4' 3 C3' C5' H9 CONECT C5' 3 C4' C6' H10 CONECT C6' 4 C5' C7' H11 H12 CONECT C7' 3 C6' C8' H13 CONECT C8' 3 C7' C9' H14 CONECT C9' 4 C8' H15 H16 H17 CONECT H1 1 N CONECT H2 1 N CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C2' CONECT H6 1 C2' CONECT H7 1 C3' CONECT H8 1 C3' CONECT H9 1 C4' CONECT H10 1 C5' CONECT H11 1 C6' CONECT H12 1 C6' CONECT H13 1 C7' CONECT H14 1 C8' CONECT H15 1 C9' CONECT H16 1 C9' CONECT H17 1 C9' END HET 1X9 33 HETSYN 1X9 (2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxami HETSYN 2 1X9 de HETNAM 1X9 Cerulenin FORMUL 1X9 C12 H17 N1 O3 RESIDUE 1XA 23 CONECT CAI 3 CAJ CAH H1 CONECT CAJ 3 CAI CAK H2 CONECT CAK 3 CAJ CAL H3 CONECT CAL 3 CAK CAM H4 CONECT CAM 3 CAL CAH H5 CONECT CAH 3 CAI CAM CAD CONECT CAD 3 CAH CAE CAC CONECT CAE 3 CAD CAG NAA CONECT CAG 4 CAE H6 H7 H8 CONECT NAA 2 CAE OAB CONECT OAB 2 NAA CAC CONECT CAC 3 CAD OAB NAF CONECT NAF 3 CAC H9 H10 CONECT H1 1 CAI CONECT H2 1 CAJ CONECT H3 1 CAK CONECT H4 1 CAL CONECT H5 1 CAM CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAG CONECT H9 1 NAF CONECT H10 1 NAF END HET 1XA 23 HETNAM 1XA 3-methyl-4-phenyl-1,2-oxazol-5-amine FORMUL 1XA C10 H10 N2 O1 RESIDUE 1XB 45 CONECT C23 3 C24 C22 H1 CONECT C28 3 C27 C22 H2 CONECT C24 3 C23 C25 H3 CONECT C27 3 C28 C25 H4 CONECT C8 3 C6 C9 C12 CONECT C22 3 C23 C28 C21 CONECT C5 3 C3 C6 C21 CONECT C3 3 C5 C2 C4 CONECT C25 3 C24 C27 CL2 CONECT C6 3 C8 C5 S7 CONECT C9 3 C8 C14 O10 CONECT C12 3 C8 C13 N11 CONECT C2 3 C3 C1 S7 CONECT C21 3 C22 C5 N20 CONECT C17 3 C16 N18 O19 CONECT C14 4 C9 C16 N20 H5 CONECT C4 4 C3 H6 H7 H8 CONECT C13 4 C12 H9 H10 H11 CONECT C1 4 C2 H12 H13 H14 CONECT C16 4 C17 C14 H15 H16 CONECT N11 2 C12 O10 CONECT N20 2 C21 C14 CONECT N18 3 C17 H17 H18 CONECT O19 1 C17 CONECT O10 2 C9 N11 CONECT S7 2 C6 C2 CONECT CL2 1 C25 CONECT H1 1 C23 CONECT H2 1 C28 CONECT H3 1 C24 CONECT H4 1 C27 CONECT H5 1 C14 CONECT H6 1 C4 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H14 1 C1 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N18 CONECT H18 1 N18 END HET 1XB 45 HETNAM 1XB 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxaz HETNAM 2 1XB olo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide FORMUL 1XB C20 H18 Cl1 N3 O2 S1 RESIDUE 1XC 68 CONECT C4 3 C3 S5 C44 CONECT C7 3 C8 S5 C12 CONECT C8 3 C7 C9 H1 CONECT C10 3 C13 C9 C11 CONECT C13 4 C10 N14 H2 H3 CONECT C15 3 N14 C16 O42 CONECT C17 3 C16 N18 H4 CONECT C20 3 C19 N21 H5 CONECT C22 4 C24 N21 O38 H6 CONECT C24 4 C22 O25 C27 H7 CONECT F1 1 C2 CONECT C2 3 F1 C3 C47 CONECT C3 3 C4 C2 H8 CONECT S5 4 C4 C7 O6 O43 CONECT O6 1 S5 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C7 C11 H11 CONECT N14 3 C13 C15 H12 CONECT C16 3 C15 C17 C41 CONECT N18 3 C17 C19 C39 CONECT C19 3 C20 N18 H13 CONECT N21 3 C20 C22 C39 CONECT O25 2 C24 H14 CONECT C27 4 C24 O28 C30 H15 CONECT O28 2 C27 H16 CONECT C30 4 C27 C31 O38 H17 CONECT C31 4 C30 O32 H18 H19 CONECT O32 2 C31 P33 CONECT P33 4 O32 O34 O35 O36 CONECT O34 2 P33 H20 CONECT O35 2 P33 H21 CONECT O36 1 P33 CONECT O38 2 C22 C30 CONECT C39 3 N18 N21 C40 CONECT C40 3 C39 C41 H22 CONECT C41 3 C16 C40 H23 CONECT O42 1 C15 CONECT O43 1 S5 CONECT C44 3 C4 C45 H24 CONECT C45 3 C44 F46 C47 CONECT F46 1 C45 CONECT C47 3 C2 C45 H25 CONECT H1 1 C8 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C22 CONECT H7 1 C24 CONECT H8 1 C3 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 N14 CONECT H13 1 C19 CONECT H14 1 O25 CONECT H15 1 C27 CONECT H16 1 O28 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C31 CONECT H20 1 O34 CONECT H21 1 O35 CONECT H22 1 C40 CONECT H23 1 C41 CONECT H24 1 C44 CONECT H25 1 C47 END HET 1XC 68 HETNAM 1XC 6-({4-[(3,5-difluorophenyl)sulfonyl]benzyl}carbamoyl)-1 HETNAM 2 1XC -(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a]pyri HETNAM 3 1XC din-1-ium FORMUL 1XC C26 H25 F2 N3 O10 P1 S1 1+ RESIDUE 1XD 45 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C1 CONECT C7 4 C6 N8 H3 H4 CONECT C13 3 C12 N14 H5 CONECT C15 3 N14 C16 H6 CONECT C24 3 C23 C25 H7 CONECT C26 3 C25 C27 H8 CONECT C28 3 C23 C27 H9 CONECT C1 3 C6 C2 H10 CONECT C2 3 C1 C3 H11 CONECT C3 3 C4 C2 S20 CONECT N8 3 C7 C9 H12 CONECT C9 3 N8 O10 C11 CONECT O10 1 C9 CONECT C11 3 C9 C12 C19 CONECT C12 3 C13 C11 H13 CONECT N14 3 C13 C15 C18 CONECT C16 3 C15 N17 H14 CONECT N17 2 C16 C18 CONECT C18 3 N14 N17 C19 CONECT C19 3 C11 C18 H15 CONECT S20 4 C3 O21 O22 C23 CONECT O21 1 S20 CONECT O22 1 S20 CONECT C23 3 C24 C28 S20 CONECT C25 3 C24 C26 F30 CONECT C27 3 C26 C28 F29 CONECT F29 1 C27 CONECT F30 1 C25 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C24 CONECT H8 1 C26 CONECT H9 1 C28 CONECT H10 1 C1 CONECT H11 1 C2 CONECT H12 1 N8 CONECT H13 1 C12 CONECT H14 1 C16 CONECT H15 1 C19 END HET 1XD 45 HETNAM 1XD N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a HETNAM 2 1XD ]pyridine-7-carboxamide FORMUL 1XD C21 H15 F2 N3 O3 S1 RESIDUE 1XE 86 CONECT N1A 2 C2A C6A CONECT C2A 3 N1A N3A H1 CONECT N3A 2 C2A C4A CONECT C4A 3 N3A C5A N9A CONECT C5A 3 C4A C6A N7A CONECT C6A 3 N1A C5A N6A CONECT N6A 3 C6A H2 H3 CONECT N7A 2 C5A C8A CONECT C8A 3 N7A N9A H4 CONECT N9A 3 C4A C8A C1B CONECT C1B 3 N9A C2B O4B CONECT C2B 3 C1B O2B C3B CONECT O2B 2 C2B H5 CONECT C3B 3 C2B O3B C4B CONECT O3B 2 C3B P3B CONECT P3B 4 O3B O7A O8A O9A CONECT O7A 2 P3B H6 CONECT O8A 2 P3B H7 CONECT O9A 1 P3B CONECT C4B 3 C3B O4B C5B CONECT O4B 2 C1B C4B CONECT C5B 4 C4B O5B H8 H9 CONECT O5B 2 C5B P1A CONECT P1A 4 O5B O1A O2A O3A CONECT O1A 2 P1A H10 CONECT O2A 1 P1A CONECT O3A 2 P1A P2A CONECT P2A 4 O3A O4A O5A O6A CONECT O4A 1 P2A CONECT O5A 2 P2A H11 CONECT O6A 2 P2A CCP CONECT CBP 4 CCP CDP CEP CAP CONECT CCP 4 O6A CBP H12 H13 CONECT CDP 4 CBP H14 H15 H16 CONECT CEP 4 CBP H17 H18 H19 CONECT CAP 4 CBP OAP C9P H20 CONECT OAP 2 CAP H21 CONECT C9P 3 CAP O9P N8P CONECT O9P 1 C9P CONECT N8P 3 C9P C7P H22 CONECT C7P 4 N8P C6P H23 H24 CONECT C6P 4 C7P C5P H25 H26 CONECT C5P 3 C6P O5P N4P CONECT O5P 1 C5P CONECT N4P 3 C5P C3P H27 CONECT C3P 3 N4P C2P H28 CONECT C2P 3 C3P S1P H29 CONECT S1P 2 C2P C1 CONECT C1 4 S1P C2 H30 H31 CONECT C2 4 C1 O21 O1 H34 CONECT O21 2 C2 H32 CONECT O1 2 C2 H33 CONECT H1 1 C2A CONECT H2 1 N6A CONECT H3 1 N6A CONECT H4 1 C8A CONECT H5 1 O2B CONECT H6 1 O7A CONECT H7 1 O8A CONECT H8 1 C5B CONECT H9 1 C5B CONECT H10 1 O1A CONECT H11 1 O5A CONECT H12 1 CCP CONECT H13 1 CCP CONECT H14 1 CDP CONECT H15 1 CDP CONECT H16 1 CDP CONECT H17 1 CEP CONECT H18 1 CEP CONECT H19 1 CEP CONECT H20 1 CAP CONECT H21 1 OAP CONECT H22 1 N8P CONECT H23 1 C7P CONECT H24 1 C7P CONECT H25 1 C6P CONECT H26 1 C6P CONECT H27 1 N4P CONECT H28 1 C3P CONECT H29 1 C2P CONECT H30 1 C1 CONECT H31 1 C1 CONECT H32 1 O21 CONECT H33 1 O1 CONECT H34 1 C2 END HET 1XE 86 HETNAM 1XE [5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)fu HETNAM 2 1XE ran-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl HETNAM 3 1XE )sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2 HETNAM 4 1XE ,2-dimethyl-4-oxobutyl dihydrogen diphosphate FORMUL 1XE C23 H34 N7 O18 P3 S RESIDUE 1XF 27 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 N10 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 O08 O09 CONECT O08 2 C07 H5 CONECT O09 1 C07 CONECT N10 3 C04 C11 H6 CONECT C11 3 N10 O12 C13 CONECT O12 1 C11 CONECT C13 4 C11 S14 H7 H8 CONECT S14 2 C13 C15 CONECT C15 3 S14 O16 N17 CONECT O16 1 C15 CONECT N17 3 C15 H9 H10 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 O08 CONECT H6 1 N10 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 N17 CONECT H10 1 N17 END HET 1XF 27 HETNAM 1XF 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid FORMUL 1XF C10 H10 N2 O4 S1 RESIDUE 1XG 35 CONECT C1 3 N1 C2 O2 CONECT N1 3 C1 H1 H2 CONECT O1 1 C4 CONECT C2 4 C1 C3 H3 H4 CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H5 CONECT O3 2 C3 H6 CONECT C4 3 O1 C3 C5 CONECT C5 4 C4 C6 H7 H8 CONECT C6 4 C5 C7 H9 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 H12 CONECT C9 4 C8 C10 H13 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 H16 CONECT C12 4 C11 H17 H18 H19 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 O3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C12 END HET 1XG 35 HETNAM 1XG (3R,7E,10E)-3-hydroxy-4-oxododeca-7,10-dienamide FORMUL 1XG C12 H19 N O3 RESIDUE 1XH 51 CONECT CAA 3 CAP HAA HAAA CONECT CAB 4 CAT HAB HABA HABB CONECT CAC 4 CAV HAC HACA HACB CONECT CAD 4 CAW HAD HADA HADB CONECT OAE 1 CAR CONECT OAF 1 CAS CONECT CAG 3 CAH CAR H12 CONECT CAH 3 CAG CAS HAH CONECT CAI 3 CAQ CAR HAI CONECT CAJ 4 CAK CAL HAJ HAJA CONECT CAK 4 CAJ CAP HAK HAKA CONECT CAL 4 CAJ CAU HAL HALA CONECT CAM 4 CAN CAT HAM HAMA CONECT CAN 4 CAM CAV HAN HANA CONECT CAO 4 CAQ CAW HAO H26 CONECT CAP 3 CAA CAK CAV CONECT CAQ 3 CAI CAO CAS CONECT CAR 3 OAE CAG CAI CONECT CAS 3 OAF CAH CAQ CONECT CAT 4 CAB CAM CAW HAT CONECT CAU 4 CAL CAV CAW HAU CONECT CAV 4 CAC CAN CAP CAU CONECT CAW 4 CAD CAO CAT CAU CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT H12 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT H26 1 CAO CONECT HAT 1 CAT CONECT HAU 1 CAU END HET 1XH 51 HETSYN 1XH Arenarone HETNAM 1XH 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecah HETNAM 2 1XH ydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dion HETNAM 3 1XH e FORMUL 1XH C21 H28 O2 RESIDUE 1XI 44 CONECT C5 4 C6 N2 C20 H5 CONECT C6 4 C5 C7 O9 H6 CONECT C7 4 C6 C2 O8 H7 CONECT N1 3 C32 C2 HN1 CONECT N2 3 C5 C3 C22 CONECT C3 4 N2 C2 H3 H31 CONECT C33 4 C32 H33 H331 H332 CONECT C32 3 N1 C33 O34 CONECT O34 1 C32 CONECT C2 4 C7 N1 C3 H2 CONECT C22 3 N2 N23 S21 CONECT N23 2 C22 C24 CONECT C24 4 N23 C26 H241 H24 CONECT C26 3 C24 C27 C31 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C26 C30 H311 CONECT S21 2 C22 C20 CONECT C20 4 C5 S21 H20 H201 CONECT O9 2 C6 HO9 CONECT O8 2 C7 HO8 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H31 1 C3 CONECT H33 1 C33 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H2 1 C2 CONECT H241 1 C24 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H311 1 C31 CONECT H20 1 C20 CONECT H201 1 C20 CONECT HO9 1 O9 CONECT HO8 1 O8 END HET 1XI 44 HETNAM 1XI ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxida HETNAM 2 1XI nyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1 HETNAM 3 1XI ,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide FORMUL 1XI C16 H21 N3 O3 S1 RESIDUE 1XJ 120 CONECT C4 3 C17 C14 H1 CONECT C5 3 C15 C17 H2 CONECT C6 3 C8 C18 H3 CONECT C7 3 C9 C18 H4 CONECT C8 3 C6 C19 H5 CONECT C10 3 C13 C20 H6 CONECT C13 3 C10 C22 H7 CONECT C15 3 C5 C24 H8 CONECT C17 3 C4 C5 C25 CONECT C20 3 C10 C23 N51 CONECT C21 3 C11 C12 S62 CONECT C22 3 C13 C16 S64 CONECT C24 3 C15 C14 CL6 CONECT C26 3 C25 C29 C42 CONECT C28 4 C25 C30 H9 H10 CONECT C1 3 C2 C3 H11 CONECT C2 3 C1 C11 H12 CONECT C3 3 C1 C12 H13 CONECT C9 3 C7 C19 H14 CONECT C11 3 C21 C2 H15 CONECT C12 3 C21 C3 H16 CONECT C14 3 C4 C24 H17 CONECT C16 3 C22 C23 H18 CONECT C18 3 C6 C7 C27 CONECT C19 3 C8 C9 N48 CONECT C23 3 C20 C16 S63 CONECT C25 3 C17 C26 C28 CONECT C27 3 C18 N52 O53 CONECT C29 4 C26 C39 H19 H20 CONECT C30 4 C28 C39 H21 H22 CONECT C31 4 C33 N48 H23 H24 CONECT C32 4 C34 N48 H25 H26 CONECT C33 4 C31 N49 H27 H28 CONECT C34 4 C32 N49 H29 H30 CONECT C35 4 C37 N50 H31 H32 CONECT C36 4 C38 N50 H33 H34 CONECT C37 4 C35 O58 H35 H36 CONECT C38 4 C36 O58 H37 H38 CONECT C39 4 C29 C30 C40 C41 CONECT C40 4 C39 H39 H40 H41 CONECT C41 4 C39 H42 H43 H44 CONECT C42 4 C26 N49 H45 H46 CONECT C43 4 C44 C46 H47 H48 CONECT C44 4 C43 N50 H49 H50 CONECT C45 4 C46 S62 H51 H52 CONECT C46 4 C43 C45 N51 H53 CONECT C47 4 F59 F60 F61 S63 CONECT N48 3 C19 C31 C32 CONECT N51 3 C20 C46 H54 CONECT N52 3 C27 S64 H55 CONECT N49 3 C33 C34 C42 CONECT N50 3 C35 C36 C44 CONECT O53 1 C27 CONECT O54 1 S63 CONECT O55 1 S63 CONECT O56 1 S64 CONECT O57 1 S64 CONECT O58 2 C37 C38 CONECT F59 1 C47 CONECT F60 1 C47 CONECT F61 1 C47 CONECT S62 2 C21 C45 CONECT S63 4 C23 C47 O54 O55 CONECT S64 4 C22 N52 O56 O57 CONECT CL6 1 C24 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C3 CONECT H14 1 C9 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C16 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C36 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C38 CONECT H38 1 C38 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C40 CONECT H42 1 C41 CONECT H43 1 C41 CONECT H44 1 C41 CONECT H45 1 C42 CONECT H46 1 C42 CONECT H47 1 C43 CONECT H48 1 C43 CONECT H49 1 C44 CONECT H50 1 C44 CONECT H51 1 C45 CONECT H52 1 C45 CONECT H53 1 C46 CONECT H54 1 N51 CONECT H55 1 N52 END HET 1XJ 120 HETNAM 1XJ 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-y HETNAM 2 1XJ l]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl HETNAM 3 1XJ )-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluorometh HETNAM 4 1XJ yl)sulfonyl]phenyl)sulfonyl]benzamide FORMUL 1XJ C47 H55 Cl1 F3 N5 O6 S3 RESIDUE 1XK 63 CONECT C4 3 C3 C5 H1 CONECT C 4 C1 H2 H3 H4 CONECT N 2 C1 C5 CONECT N1 3 C6 C7 H5 CONECT C3 3 C4 C2 N4 CONECT C2 3 C3 C1 H6 CONECT C1 3 C N C2 CONECT O 1 C6 CONECT C10 3 C11 C9 F CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 C14 CONECT C13 3 C12 C8 H8 CONECT C14 3 C12 C15 C17 CONECT C15 3 C14 N2 H9 CONECT C16 4 N3 H10 H11 H12 CONECT C17 3 C14 N3 H13 CONECT C18 4 C19 N4 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 C21 C22 C25 CONECT C21 4 C20 O1 H18 H19 CONECT C22 4 C20 C23 C24 H20 CONECT C23 4 C22 C24 H21 H22 CONECT C24 4 C22 C23 H23 H24 CONECT C25 3 C20 N4 O2 CONECT C5 3 C4 N C6 CONECT C6 3 N1 O C5 CONECT C7 4 N1 C8 H25 H26 CONECT C8 3 C13 C7 C9 CONECT C9 3 C10 C8 H27 CONECT F 1 C10 CONECT N2 2 C15 N3 CONECT N3 3 C16 C17 N2 CONECT N4 3 C3 C18 C25 CONECT O1 2 C21 H28 CONECT O2 1 C25 CONECT H1 1 C4 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C CONECT H5 1 N1 CONECT H6 1 C2 CONECT H7 1 C11 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C21 CONECT H19 1 C21 CONECT H20 1 C22 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C24 CONECT H24 1 C24 CONECT H25 1 C7 CONECT H26 1 C7 CONECT H27 1 C9 CONECT H28 1 O1 END HET 1XK 63 HETNAM 1XK 4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene HETNAM 2 1XK -pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4- HETNAM 3 1XK yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide FORMUL 1XK C26 H28 F N5 O3 RESIDUE 1XL 39 CONECT OAD 2 CAJ H1 CONECT CAJ 4 OAD CAT H2 H3 CONECT CAT 4 CAJ OAE CAV H4 CONECT OAE 2 CAT H5 CONECT CAV 4 CAT OAG CAU H6 CONECT OAG 2 CAV H7 CONECT CAU 4 CAV OAF CAK H8 CONECT OAF 2 CAU H9 CONECT CAK 4 CAU N8 H10 H11 CONECT N8 3 CAK C7 C8A CONECT C7 3 N8 C6 H12 CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H14 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C4A C6 CONECT C6 3 C7 N5 CAI CONECT CAI 4 C6 OAC H15 H16 CONECT OAC 2 CAI H17 CONECT H1 1 OAD CONECT H2 1 CAJ CONECT H3 1 CAJ CONECT H4 1 CAT CONECT H5 1 OAE CONECT H6 1 CAV CONECT H7 1 OAG CONECT H8 1 CAU CONECT H9 1 OAF CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 C7 CONECT H14 1 N3 CONECT H15 1 CAI CONECT H16 1 CAI CONECT H17 1 OAC END HET 1XL 39 HETNAM 1XL 1-deoxy-1-[6-(hydroxymethyl)-2,4-dioxo-3,4-dihydropteri HETNAM 2 1XL din-8(2H)-yl]-D-arabinitol FORMUL 1XL C12 H16 N4 O7 RESIDUE 1XM 16 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 N3 C11 CONECT N3 2 C2 C4 CONECT C4 3 N3 S5 N6 CONECT S5 1 C4 CONECT N6 3 C4 C7 H3 CONECT C7 3 N6 N8 C11 CONECT N8 3 C7 N9 H4 CONECT N9 2 N8 C10 CONECT C10 3 N9 C11 H5 CONECT C11 3 C2 C7 C10 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N6 CONECT H4 1 N8 CONECT H5 1 C10 END HET 1XM 16 HETNAM 1XM 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thio HETNAM 2 1XM ne FORMUL 1XM C5 H5 N5 S1 RESIDUE 1XN 20 CONECT N1 3 C2 H1 H2 CONECT C2 3 N1 N3 C11 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 N5 C6 CONECT N5 3 C4 H4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C2 C6 C10 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 N3 CONECT H4 1 N5 CONECT H5 1 N5 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C10 END HET 1XN 20 HETNAM 1XN 2H-isoindole-1,3-diamine FORMUL 1XN C8 H9 N3 RESIDUE 1XO 50 CONECT S1 2 C2 C7 CONECT C2 3 S1 C3 C9 CONECT C3 3 C2 C5 H1 CONECT C5 3 C3 C7 H2 CONECT C7 3 S1 C5 H3 CONECT C9 4 C2 N12 H4 H5 CONECT N12 3 C9 C13 C32 CONECT C13 4 N12 C16 H6 H7 CONECT C16 3 C13 N17 N29 CONECT N17 2 C16 C18 CONECT C18 3 N17 C19 C26 CONECT C19 3 C18 C20 C28 CONECT C20 3 C19 C22 H8 CONECT C22 3 C20 C24 H9 CONECT C24 3 C22 C26 H10 CONECT C26 3 C18 C24 H11 CONECT C28 3 C19 N29 O31 CONECT N29 3 C16 C28 H12 CONECT O31 1 C28 CONECT C32 3 N12 O33 C34 CONECT O33 1 C32 CONECT C34 4 C32 C37 H13 H14 CONECT C37 4 C34 C40 H15 H16 CONECT C40 3 C37 C41 C49 CONECT C41 3 C40 C43 H17 CONECT C43 3 C41 C45 H18 CONECT C45 3 C43 C47 H19 CONECT C47 3 C45 C49 H20 CONECT C49 3 C40 C47 H21 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C26 CONECT H12 1 N29 CONECT H13 1 C34 CONECT H14 1 C34 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C41 CONECT H18 1 C43 CONECT H19 1 C45 CONECT H20 1 C47 CONECT H21 1 C49 END HET 1XO 50 HETNAM 1XO N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N HETNAM 2 1XO -(thiophen-2-ylmethyl)propanamide FORMUL 1XO C23 H21 N3 O2 S1 RESIDUE 1XP 54 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 C5 O1 CONECT C3 3 C1 C6 H1 CONECT C4 3 C1 N1 O2 CONECT C5 3 C2 C7 H2 CONECT O1 2 C2 C8 CONECT C6 3 C3 C7 C9 CONECT N1 3 C4 C10 H3 CONECT O2 1 C4 CONECT C7 3 C5 C6 CL1 CONECT C8 4 O1 H4 H5 H6 CONECT C9 2 C6 N2 CONECT C10 4 N1 C11 H7 H8 CONECT CL1 1 C7 CONECT N2 1 C9 CONECT C11 4 C10 N3 H9 H10 CONECT N3 3 C11 C12 C13 CONECT C12 4 N3 C14 H12 H13 CONECT C13 4 N3 C15 H14 H15 CONECT C14 4 C12 C16 H16 H17 CONECT C15 4 C13 C16 H18 H19 CONECT C16 4 C14 C15 C17 H20 CONECT C17 3 C16 C18 O3 CONECT C18 3 C17 C19 C20 CONECT O3 1 C17 CONECT C19 3 C18 C21 H21 CONECT C20 3 C18 C22 H22 CONECT C21 3 C19 C23 H23 CONECT C22 3 C20 C23 H24 CONECT C23 3 C21 C22 F1 CONECT F1 1 C23 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 N1 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C13 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C16 CONECT H21 1 C19 CONECT H22 1 C20 CONECT H23 1 C21 CONECT H24 1 C22 END HET 1XP 54 HETNAM 1XP 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-y HETNAM 2 1XP l]ethyl}-2-methoxybenzamide FORMUL 1XP C23 H23 Cl1 F1 N3 O3 RESIDUE 1XQ 66 CONECT O1 2 C1 C3 CONECT C1 4 O1 C2 H1 H2 CONECT C2 4 C1 C5 H3 H4 CONECT C3 4 O1 C4 H5 H6 CONECT C4 3 C3 C5 C7 CONECT C5 3 C2 C4 N1 CONECT N1 2 C5 C6 CONECT C6 3 N1 N2 C8 CONECT N2 3 C6 C7 H7 CONECT C7 3 C4 N2 O2 CONECT C8 4 C6 N3 H8 H9 CONECT N3 3 C8 C9 C23 CONECT O2 1 C7 CONECT C9 3 N3 O3 C10 CONECT O3 1 C9 CONECT C10 4 C9 N4 H10 H11 CONECT N4 3 C10 C11 C15 CONECT C11 4 N4 C12 H13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C12 C14 C16 H17 CONECT C14 4 C13 C15 H18 H19 CONECT C15 4 N4 C14 H20 H21 CONECT C16 3 C13 O4 C17 CONECT O4 1 C16 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C21 H22 CONECT C19 3 C20 C21 F1 CONECT C20 3 C19 C22 H23 CONECT C21 3 C18 C19 H24 CONECT C22 3 C17 C20 H25 CONECT F1 1 C19 CONECT C23 4 N3 C24 H26 H27 CONECT C24 3 C23 C25 S1 CONECT C25 3 C24 C26 H28 CONECT C26 3 C25 C27 H29 CONECT C27 3 C26 S1 H30 CONECT S1 2 C24 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 N2 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C18 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C22 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C25 CONECT H29 1 C26 CONECT H30 1 C27 END HET 1XQ 66 HETNAM 1XQ 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8 HETNAM 2 1XQ -tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(t HETNAM 3 1XQ hiophen-2-ylmethyl)acetamide FORMUL 1XQ C27 H29 F1 N4 O4 S1 RESIDUE 1XR 34 CONECT C1 4 C2 H1 H3 H2 CONECT C2 4 C1 C3 N1 H4 CONECT C3 3 C2 C4 O1 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 CL1 CONECT C10 4 C11 C13 C12 N1 CONECT C11 4 C10 H10 H11 H12 CONECT C13 4 C10 H16 H17 H18 CONECT C12 4 C10 H15 H13 H14 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 H7 CONECT C9 3 C4 C8 H8 CONECT N1 3 C2 C10 H9 CONECT O1 1 C3 CONECT CL1 1 C6 CONECT H1 1 C1 CONECT H3 1 C1 CONECT H2 1 C1 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H18 1 C13 CONECT H15 1 C12 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H6 1 C7 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 N1 END HET 1XR 34 HETSYN 1XR Amfebutamone HETNAM 1XR Bupropion FORMUL 1XR C13 H18 Cl N O RESIDUE 1XS 22 CONECT O01 2 C02 C03 CONECT C02 3 O01 C04 C06 CONECT C03 3 O01 C05 C07 CONECT C04 3 C02 C05 H041 CONECT C05 3 C03 C04 H051 CONECT C06 3 C02 O11 O15 CONECT C07 3 C03 C09 C12 CONECT C08 3 C09 C10 CL1 CONECT C09 3 C07 C08 H091 CONECT C10 3 C08 C13 F16 CONECT O11 2 C06 H1 CONECT C12 3 C07 C13 H121 CONECT C13 3 C10 C12 H131 CONECT CL1 1 C08 CONECT O15 1 C06 CONECT F16 1 C10 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H091 1 C09 CONECT H1 1 O11 CONECT H121 1 C12 CONECT H131 1 C13 END HET 1XS 22 HETNAM 1XS 5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid FORMUL 1XS C11 H6 Cl1 F1 O3 RESIDUE 1XT 59 CONECT C01 3 O02 O03 C04 CONECT O02 2 C01 H1 CONECT O03 1 C01 CONECT C04 3 C01 C05 O08 CONECT C05 3 C04 C06 H2 CONECT C06 3 C05 C07 H3 CONECT C07 3 C06 O08 C09 CONECT O08 2 C04 C07 CONECT C09 3 C07 C10 C14 CONECT C10 3 C09 C11 H4 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H6 CONECT C14 3 C09 C13 H7 CONECT C15 4 C12 O16 H8 H9 CONECT O16 2 C15 C17 CONECT C17 3 O16 C18 C22 CONECT C18 3 C17 C19 H10 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 C23 CONECT C21 3 C20 C22 H12 CONECT C22 3 C17 C21 H13 CONECT C23 3 C20 C24 N27 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 N26 C35 CONECT N26 2 C25 N27 CONECT N27 3 C23 N26 C28 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H15 CONECT C30 3 C29 C31 C34 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C28 C32 H18 CONECT C34 4 C30 H19 H20 H21 CONECT C35 3 C25 O36 O37 CONECT O36 2 C35 H22 CONECT O37 1 C35 CONECT H1 1 O02 CONECT H2 1 C05 CONECT H3 1 C06 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C29 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C34 CONECT H20 1 C34 CONECT H21 1 C34 CONECT H22 1 O36 END HET 1XT 59 HETNAM 1XT 5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-m HETNAM 2 1XT ethylphenyl)-1H-pyrazole-3-carboxylic acid FORMUL 1XT C29 H22 N2 O6 RESIDUE 1XU 56 CONECT C01 3 C02 N05 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 N04 C07 CONECT N04 3 C03 N05 C06 CONECT N05 2 C01 N04 CONECT C06 3 N04 C08 C12 CONECT C07 3 C03 C15 C19 CONECT C08 3 C06 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 CL2 CONECT C11 3 C10 C12 CL1 CONECT C12 3 C06 C11 H5 CONECT CL1 1 C11 CONECT CL2 1 C10 CONECT C15 3 C07 C16 H6 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 C20 CONECT C18 3 C17 C19 H8 CONECT C19 3 C07 C18 H9 CONECT C20 4 C17 N21 H10 H11 CONECT N21 3 C20 C22 H12 CONECT C22 3 N21 C23 S29 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H13 CONECT C25 3 C24 C26 H14 CONECT C26 3 C25 C27 C30 CONECT C27 3 C26 C28 H15 CONECT C28 3 C23 C27 CL3 CONECT S29 1 C22 CONECT C30 3 C26 C31 O34 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C32 O34 C35 CONECT O34 2 C30 C33 CONECT C35 3 C33 O36 O37 CONECT O36 2 C35 H18 CONECT O37 1 C35 CONECT CL3 1 C28 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C12 CONECT H6 1 C15 CONECT H7 1 C16 CONECT H8 1 C18 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 N21 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 O36 END HET 1XU 56 HETNAM 1XU 5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5- HETNAM 2 1XU yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid FORMUL 1XU C28 H18 Cl3 N3 O3 S1 RESIDUE 1XV 86 CONECT C1 3 C9 C12 H1 CONECT C2 3 C10 C12 H2 CONECT C3 3 C5 C13 H3 CONECT C4 3 C6 C13 H4 CONECT CL4 1 C18 CONECT C5 3 C3 C14 H5 CONECT C6 3 C4 C14 H6 CONECT C7 3 C8 C15 H7 CONECT C8 3 C7 C17 H8 CONECT C9 3 C1 C18 H9 CONECT C10 3 C2 C18 H10 CONECT C11 3 C16 C17 H11 CONECT C12 3 C1 C2 C19 CONECT C13 3 C3 C4 C21 CONECT C14 3 C5 C6 N35 CONECT C15 3 C7 C16 N37 CONECT C16 3 C11 C15 N39 CONECT C17 3 C8 C11 S47 CONECT C18 3 CL4 C9 C10 CONECT C19 3 C12 C20 C22 CONECT C20 3 C19 C23 C34 CONECT C21 3 C13 N38 O41 CONECT C22 4 C19 C30 H22 H22A CONECT C23 4 C20 O45 H23 H23A CONECT C24 4 C31 C33 H24 H24A CONECT C25 4 C32 C33 H25 H25A CONECT C26 4 C28 N35 H26 H26A CONECT C27 4 C29 N35 H27 H27A CONECT C28 4 C26 N36 H28 H28A CONECT C29 4 C27 N36 H29 H29A CONECT C30 4 C22 O45 H30 H30A CONECT C31 4 C24 O46 H31 H31A CONECT C32 4 C25 O46 H32 H32A CONECT C33 4 C24 C25 N37 H33 CONECT C34 4 C20 N36 H34 H34A CONECT N35 3 C14 C26 C27 CONECT N36 3 C28 C29 C34 CONECT N37 3 C15 C33 HN37 CONECT N38 3 C21 S47 HN38 CONECT N39 3 C16 O40 O42 CONECT O40 1 N39 CONECT O41 1 C21 CONECT O42 1 N39 CONECT O43 1 S47 CONECT O44 1 S47 CONECT O45 2 C23 C30 CONECT O46 2 C31 C32 CONECT S47 4 C17 N38 O43 O44 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HN37 1 N37 CONECT HN38 1 N38 END HET 1XV 86 HETNAM 1XV 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]met HETNAM 2 1XV hyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran- HETNAM 3 1XV 4-ylamino)phenyl]sulfonyl}benzamide FORMUL 1XV C34 H38 Cl1 N5 O7 S1 RESIDUE 1XW 27 CONECT N19 3 C20 C30 H2 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N28 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C26 C27 H28 CONECT C26 4 C24 C27 H29 H30 CONECT C27 4 C24 C26 N28 H31 CONECT N28 3 C21 C27 C29 CONECT C29 4 N28 C30 H33 H34 CONECT C30 4 N19 C29 C32 H35 CONECT C32 3 C30 O33 OXT CONECT O33 1 C32 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT OXT 2 C32 HXT CONECT HXT 1 OXT CONECT H2 1 N19 END HET 1XW 27 HETNAM 1XW (1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1, HETNAM 2 1XW 2-a]pyrazine-4-carboxylic acid FORMUL 1XW C9 H14 N2 O2 RESIDUE 1XX 17 CONECT CAA 4 CAF H1 H2 H3 CONECT CAF 3 CAA OAE CAH CONECT OAE 2 CAF CAI CONECT CAI 4 OAE CAB CAG H4 CONECT CAB 4 CAI H5 H6 H7 CONECT CAG 3 CAI OAC CAH CONECT OAC 1 CAG CONECT CAH 3 CAF CAG OAD CONECT OAD 2 CAH H8 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 OAD END HET 1XX 17 HETNAM 1XX (2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one FORMUL 1XX C6 H8 O3 RESIDUE 1XY 22 CONECT N34 3 C35 H36 H2 CONECT C35 4 N34 C37 C45 H37 CONECT C37 4 C35 C38 H38 H39 CONECT C38 4 C37 O39 H40 H41 CONECT O39 2 C38 C40 CONECT C40 3 O39 C41 C45 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C43 H43 CONECT C43 3 C42 C44 H44 CONECT C44 3 C43 C45 H45 CONECT C45 3 C35 C40 C44 CONECT H36 1 N34 CONECT H37 1 C35 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C38 CONECT H41 1 C38 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C43 CONECT H45 1 C44 CONECT H2 1 N34 END HET 1XY 22 HETNAM 1XY (4R)-3,4-dihydro-2H-chromen-4-amine FORMUL 1XY C9 H11 N O RESIDUE 1XZ 68 CONECT CAA 3 CAB CAF H1 CONECT CAB 3 CAA CAC CAM CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAC CAE NAH CONECT CAE 3 CAD CAF H3 CONECT CAF 3 CAA CAE CAG CONECT CAG 3 CAF CAY NAV CONECT CAI 3 CAJ NAH OAK CONECT CAJ 4 CAI CAL H4 H5 CONECT CAL 4 CAJ H6 H7 H8 CONECT CAM 3 CAB NAN OAO CONECT CAP 4 CAQ NAN H9 H10 CONECT CAQ 3 CAP CAR NAU CONECT CAR 3 CAQ NAS H11 CONECT CAX 3 CAY CAZ NAW CONECT CAY 3 CAG CAX CBC CONECT CAZ 3 CAX CBA H12 CONECT CBA 3 CAZ CBB H13 CONECT CBB 3 CBA CBC H14 CONECT CBC 3 CAY CBB H15 CONECT CBD 4 CBE CBI NAS H16 CONECT CBE 4 CBD CBF OBJ H17 CONECT CBF 4 CBE CBG H18 H19 CONECT CBG 4 CBF CBH H20 H21 CONECT CBH 4 CBG CBI H22 H23 CONECT CBI 4 CBD CBH H24 H25 CONECT CBK 4 OBJ H26 H27 H28 CONECT NAH 3 CAD CAI H29 CONECT NAN 3 CAM CAP H30 CONECT NAS 3 CAR CBD NAT CONECT NAT 2 NAS NAU CONECT NAU 2 CAQ NAT CONECT NAV 3 CAG NAW H31 CONECT NAW 2 CAX NAV CONECT OAK 1 CAI CONECT OAO 1 CAM CONECT OBJ 2 CBE CBK CONECT H1 1 CAA CONECT H2 1 CAC CONECT H3 1 CAE CONECT H4 1 CAJ CONECT H5 1 CAJ CONECT H6 1 CAL CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAP CONECT H10 1 CAP CONECT H11 1 CAR CONECT H12 1 CAZ CONECT H13 1 CBA CONECT H14 1 CBB CONECT H15 1 CBC CONECT H16 1 CBD CONECT H17 1 CBE CONECT H18 1 CBF CONECT H19 1 CBF CONECT H20 1 CBG CONECT H21 1 CBG CONECT H22 1 CBH CONECT H23 1 CBH CONECT H24 1 CBI CONECT H25 1 CBI CONECT H26 1 CBK CONECT H27 1 CBK CONECT H28 1 CBK CONECT H29 1 NAH CONECT H30 1 NAN CONECT H31 1 NAV END HET 1XZ 68 HETNAM 1XZ 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methox HETNAM 2 1XZ ycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylami HETNAM 3 1XZ no)benzamide FORMUL 1XZ C27 H31 N7 O3 RESIDUE 1Y0 82 CONECT N2 3 C1 C3 H1 CONECT C1 4 N2 H3 H4 H5 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H10 CONECT C9 4 N8 C17 C11 H11 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C12 C16 H12 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H19 H20 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H15 H16 CONECT C16 4 C11 C15 H13 H14 CONECT N19 3 C17 C20 C30 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N28 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C26 C27 H28 CONECT C26 4 C24 C27 H29 H30 CONECT C27 4 C24 C26 N28 H31 CONECT N28 3 C21 C27 C29 CONECT C29 4 N28 C30 H33 H34 CONECT C30 4 N19 C29 C32 H35 CONECT C32 3 C30 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 C35 H36 CONECT C35 4 N34 C37 C45 H37 CONECT C37 4 C35 C38 H38 H39 CONECT C38 4 C37 O39 H40 H41 CONECT O39 2 C38 C40 CONECT C40 3 O39 C41 C45 CONECT C41 3 C40 C42 H42 CONECT C42 3 C41 C43 H43 CONECT C43 3 C42 C44 H44 CONECT C44 3 C43 C45 H45 CONECT C45 3 C35 C40 C44 CONECT H1 1 N2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 N8 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H19 1 C13 CONECT H20 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H33 1 C29 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 N34 CONECT H37 1 C35 CONECT H38 1 C37 CONECT H39 1 C37 CONECT H40 1 C38 CONECT H41 1 C38 CONECT H42 1 C41 CONECT H43 1 C42 CONECT H44 1 C43 CONECT H45 1 C44 END HET 1Y0 82 HETNAM 1Y0 (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl HETNAM 2 1Y0 )amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octa HETNAM 3 1Y0 hydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carbox HETNAM 4 1Y0 amide FORMUL 1Y0 C30 H43 N5 O4 RESIDUE 1Y1 117 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C21 H2 CONECT C3 3 C12 C20 H3 CONECT C4 3 C13 C20 H4 CONECT C5 3 C7 C22 H5 CONECT C6 3 C10 C24 H6 CONECT CL6 1 C32 CONECT C7 3 C5 C25 H7 CONECT C8 3 C11 C26 H8 CONECT C9 3 C1 C29 H9 CONECT C10 3 C6 C28 H10 CONECT C11 3 C8 C31 H11 CONECT C12 3 C3 C32 H12 CONECT C13 3 C4 C32 H13 CONECT C14 3 C18 C19 H14 CONECT C15 3 C19 C28 H15 CONECT C16 3 C25 C30 H16 CONECT C17 3 C27 C31 H17 CONECT C18 3 C14 N49 H18 CONECT C19 3 C14 C15 C24 CONECT C20 3 C3 C4 C21 CONECT C21 3 C2 C20 C23 CONECT C22 3 C5 C30 C33 CONECT C23 3 C21 C29 C45 CONECT C24 3 C6 C19 N49 CONECT C25 3 C7 C16 N50 CONECT C26 3 C8 C27 N52 CONECT C27 3 C17 C26 N55 CONECT C28 3 C10 C15 O62 CONECT C29 3 C9 C23 O63 CONECT C30 3 C16 C22 O62 CONECT C31 3 C11 C17 S64 CONECT C32 3 CL6 C12 C13 CONECT C33 3 C22 N53 O57 CONECT C34 4 C40 C42 H34 H34A CONECT C35 4 C41 C42 H35 H35A CONECT C36 4 C38 N50 H36 H36A CONECT C37 4 C39 N50 H37 H37A CONECT C38 4 C36 N51 H38 H38A CONECT C39 4 C37 N51 H39 H39A CONECT C40 4 C34 O61 H40 H40A CONECT C41 4 C35 O61 H41 H41A CONECT C42 4 C34 C35 C46 H42 CONECT C43 4 N54 H43 H43A H43B CONECT C44 4 N54 H44 H44A H44B CONECT C45 4 C23 N51 H45 H45A CONECT C46 4 C42 N52 H46 H46A CONECT C47 4 C48 N54 H47 H47A CONECT C48 4 C47 O63 H48 H48A CONECT N49 3 C18 C24 HN49 CONECT N50 3 C25 C36 C37 CONECT N51 3 C38 C39 C45 CONECT N52 3 C26 C46 HN52 CONECT N53 3 C33 S64 HN53 CONECT N54 3 C43 C44 C47 CONECT N55 3 C27 O56 O58 CONECT O56 1 N55 CONECT O57 1 C33 CONECT O58 1 N55 CONECT O59 1 S64 CONECT O60 1 S64 CONECT O61 2 C40 C41 CONECT O62 2 C28 C30 CONECT O63 2 C29 C48 CONECT S64 4 C31 N53 O59 O60 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN49 1 N49 CONECT HN52 1 N52 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H40 1 C40 CONECT H40A 1 C40 CONECT H41 1 C41 CONECT H41A 1 C41 CONECT H42 1 C42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H46 1 C46 CONECT H46A 1 C46 CONECT H47 1 C47 CONECT H47A 1 C47 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT HN53 1 N53 END HET 1Y1 117 HETNAM 1Y1 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2- HETNAM 2 1Y1 yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-ni HETNAM 3 1Y1 tro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sul HETNAM 4 1Y1 fonyl)benzamide FORMUL 1Y1 C48 H52 Cl1 N7 O8 S1 RESIDUE 1Y2 26 CONECT C30 3 O31 C32 OXT CONECT O31 1 C30 CONECT C32 4 C30 N34 C42 H28 CONECT N34 3 C32 H29 H2 CONECT C42 4 C32 C43 C49 H39 CONECT C43 4 C42 C44 H40 H41 CONECT C44 4 C43 C45 H42 H43 CONECT C45 4 C44 F46 F47 C48 CONECT F46 1 C45 CONECT F47 1 C45 CONECT C48 4 C45 C49 H44 H45 CONECT C49 4 C42 C48 H46 H47 CONECT H28 1 C32 CONECT H29 1 N34 CONECT H39 1 C42 CONECT H40 1 C43 CONECT H41 1 C43 CONECT H42 1 C44 CONECT H43 1 C44 CONECT H44 1 C48 CONECT H45 1 C48 CONECT H46 1 C49 CONECT H47 1 C49 CONECT H2 1 N34 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT END HET 1Y2 26 HETNAM 1Y2 (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid FORMUL 1Y2 C8 H13 F2 N1 O2 RESIDUE 1Y3 33 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 O3 H4 H5 CONECT O3 2 C2 C4 CONECT C4 4 O3 C6 C15 H6 CONECT C6 4 C4 C7 H7 H8 CONECT C7 4 C6 C9 N14 H9 CONECT C9 4 C7 N10 H10 H11 CONECT N10 3 C9 C11 H18 CONECT C11 4 N10 C13 C16 H12 CONECT C13 4 C11 N14 H13 H14 CONECT N14 3 C7 C13 C15 CONECT C15 4 C4 N14 H16 H17 CONECT C16 3 C11 O17 OXT CONECT O17 1 C16 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C4 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C11 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 N10 CONECT OXT 2 C16 HXT CONECT HXT 1 OXT END HET 1Y3 33 HETNAM 1Y3 (3S,7R,8aR)-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-c HETNAM 2 1Y3 arboxylic acid FORMUL 1Y3 C10 H18 N2 O3 RESIDUE 1Y4 26 CONECT N19 3 C20 C28 H2 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 OXT CONECT O31 1 C30 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT OXT 2 C30 HXT CONECT HXT 1 OXT CONECT H2 1 N19 END HET 1Y4 26 HETNAM 1Y4 (3S,8aR)-octahydropyrrolo[1,2-a]pyrazine-3-carboxylic a HETNAM 2 1Y4 cid FORMUL 1Y4 C8 H14 N2 O2 RESIDUE 1Y5 24 CONECT N32 3 C33 H36 H2 CONECT C33 4 N32 C34 C42 H37 CONECT C34 4 C33 C35 H38 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 C37 H42 H43 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 C39 H44 CONECT C39 3 C38 C40 H45 CONECT C40 3 C39 C41 H46 CONECT C41 3 C40 C42 H47 CONECT C42 3 C33 C37 C41 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C34 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C38 CONECT H45 1 C39 CONECT H46 1 C40 CONECT H47 1 C41 CONECT H2 1 N32 END HET 1Y5 24 HETNAM 1Y5 (1R)-1,2,3,4-tetrahydronaphthalen-1-amine FORMUL 1Y5 C10 H13 N1 RESIDUE 1Y6 15 CONECT CBH 3 OAF CBJ OXT CONECT OAF 1 CBH CONECT CBJ 3 CBH CAP CAQ CONECT CAP 3 CBJ CAN H26 CONECT CAN 3 CAP CBI H27 CONECT CBI 3 CAN FAM CAO CONECT FAM 1 CBI CONECT CAO 3 CBI CAQ H28 CONECT CAQ 3 CBJ CAO H29 CONECT H26 1 CAP CONECT H27 1 CAN CONECT H28 1 CAO CONECT H29 1 CAQ CONECT OXT 2 CBH HXT CONECT HXT 1 OXT END HET 1Y6 15 HETNAM 1Y6 4-fluorobenzoic acid FORMUL 1Y6 C7 H5 F O2 RESIDUE 1Y7 35 CONECT O8 2 P1 H1 CONECT P1 4 O8 O9 O10 O7 CONECT O9 1 P1 CONECT O10 2 P1 H2 CONECT O7 2 P1 C7 CONECT C7 4 O7 C6 H3 H4 CONECT C6 4 C7 O6 C5 H5 CONECT O6 2 C6 H6 CONECT C5 4 C6 O5 C4 H7 CONECT O5 2 C5 H8 CONECT C4 4 C5 O4 C3 H9 CONECT O4 2 C4 H10 CONECT C3 4 C4 O3 C2 H11 CONECT O3 2 C3 H12 CONECT C2 4 C3 O2 C1 H13 CONECT O2 2 C2 H14 CONECT C1 4 C2 O1 H15 H16 CONECT O1 2 C1 H17 CONECT H1 1 O8 CONECT H2 1 O10 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 O6 CONECT H7 1 C5 CONECT H8 1 O5 CONECT H9 1 C4 CONECT H10 1 O4 CONECT H11 1 C3 CONECT H12 1 O3 CONECT H13 1 C2 CONECT H14 1 O2 CONECT H15 1 C1 CONECT H16 1 C1 CONECT H17 1 O1 END HET 1Y7 35 HETNAM 1Y7 (2R,3R,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptyl dihydrog HETNAM 2 1Y7 en phosphate FORMUL 1Y7 C7 H17 O10 P1 RESIDUE 1Y8 21 CONECT C4 4 C5 O6 H1 H2 CONECT C5 4 C4 AS1 H3 H4 CONECT C6 4 AS1 H5 H6 H7 CONECT C7 4 AS1 H8 H9 H10 CONECT C8 4 AS1 H11 H12 H13 CONECT O6 2 C4 H14 CONECT AS1 4 C5 C6 C7 C8 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C8 CONECT H13 1 C8 CONECT H14 1 O6 END HET 1Y8 21 HETNAM 1Y8 2-(trimethyl-lambda~5~-arsanyl)ethanol FORMUL 1Y8 C5 H14 As1 O1 RESIDUE 1Y9 33 CONECT O1 2 C2 H1 CONECT C2 4 O1 C3 C15 H2 CONECT C3 4 C2 C4 C6 C11 CONECT C4 3 C3 O5 H3 CONECT O5 1 C4 CONECT C6 4 C3 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 H9 H10 H11 CONECT C10 4 C8 H12 H13 H14 CONECT C11 3 C3 C12 H15 CONECT C12 3 C11 C13 C15 CONECT C13 4 C12 O14 H18 H19 CONECT O14 2 C13 H20 CONECT C15 4 C2 C12 H21 H22 CONECT H1 1 O1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C11 CONECT H18 1 C13 CONECT H19 1 C13 CONECT H20 1 O14 CONECT H21 1 C15 CONECT H22 1 C15 END HET 1Y9 33 HETSYN 1Y9 (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en HETSYN 2 1Y9 -1-yl)cyclopent-2-ene-1-carbaldehyde HETNAM 1Y9 vibralactone, bound form FORMUL 1Y9 C12 H18 O3 RESIDUE 1YA 57 CONECT N1 2 C2 C8A CONECT C2 3 N1 NA2 N3 CONECT NA2 3 C2 H1 H2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C4 N5 C8A CONECT N5 3 C4A C6 H5 CONECT C6 4 N5 C7 C9 H7 CONECT C7 4 C6 N8 H8 H9 CONECT N8 3 C7 C8A H4 CONECT C8A 3 N1 C4A N8 CONECT C9 4 C6 N10 H10 H11 CONECT N10 3 C9 C14 C18 CONECT C11 3 C12 C16 C17 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 N10 C13 C15 CONECT C15 3 C14 C16 H14 CONECT C16 3 C11 C15 H15 CONECT C17 3 C11 N O CONECT N 3 C17 CA H16 CONECT CA 4 N CB CT H17 CONECT CB 4 CA CG H18 H19 CONECT CG 4 CB CD H20 H21 CONECT CD 3 CG OE1 OE2 CONECT OE1 2 CD H22 CONECT OE2 1 CD CONECT CT 3 CA O2 O1 CONECT O2 1 CT CONECT O1 2 CT H23 CONECT C18 3 N10 O5 H24 CONECT O5 1 C18 CONECT O 1 C17 CONECT H1 1 NA2 CONECT H2 1 NA2 CONECT H3 1 N3 CONECT H5 1 N5 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H9 1 C7 CONECT H10 1 C9 CONECT H11 1 C9 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 N CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CG CONECT H21 1 CG CONECT H22 1 OE1 CONECT H23 1 O1 CONECT H24 1 C18 CONECT H4 1 N8 END HET 1YA 57 HETNAM 1YA N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi HETNAM 2 1YA n-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid FORMUL 1YA C20 H23 N7 O7 RESIDUE 1YC 69 CONECT OAC 1 CBC CONECT CBC 3 OAC NAT CBE CONECT NAT 3 CBC CBA H1 CONECT CBA 3 NAT NAA NAS CONECT NAA 3 CBA H2 H3 CONECT NAS 2 CBA CBG CONECT CBG 3 NAS CBE NBQ CONECT CBE 3 CBC CBG NAR CONECT NAR 2 CBE CAL CONECT CAL 3 NAR NBQ H4 CONECT NBQ 3 CBG CAL CBO CONECT CBO 4 NBQ OAX CBM H5 CONECT OAX 2 CBO CBK CONECT CBK 4 OAX CAN CBI H6 CONECT CAN 4 CBK OP3 H7 H8 CONECT OP3 2 CAN P2' CONECT P2' 4 OP3 O2' OP2 OP1 CONECT O2' 2 P2' C2' CONECT OP2 2 P2' H9 CONECT OP1 1 P2' CONECT CBI 4 CBK OAE CBM H10 CONECT OAE 2 CBI H11 CONECT CBM 4 CBO CBI OAZ H12 CONECT OAZ 2 CBM PBS CONECT PBS 4 OAZ OAH OAI O5' CONECT OAH 2 PBS H13 CONECT OAI 1 PBS CONECT O5' 2 PBS C5' CONECT C5' 4 O5' C4' H14 H15 CONECT C4' 4 C5' O4' C3' H16 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H17 CONECT O3' 2 C3' H18 CONECT C2' 4 O2' C3' C1' H19 CONECT C1' 4 O4' C2' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 NAT CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAL CONECT H5 1 CBO CONECT H6 1 CBK CONECT H7 1 CAN CONECT H8 1 CAN CONECT H9 1 OP2 CONECT H10 1 CBI CONECT H11 1 OAE CONECT H12 1 CBM CONECT H13 1 OAH CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C4' CONECT H17 1 C3' CONECT H18 1 O3' CONECT H19 1 C2' CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET 1YC 69 HETNAM 1YC 2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-a HETNAM 2 1YC mino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxid HETNAM 3 1YC o-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1. HETNAM 4 1YC 1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one FORMUL 1YC C20 H24 N10 O13 P2 RESIDUE 1YD 69 CONECT OAC 1 CBC CONECT CBC 3 OAC NAT CBE CONECT NAT 3 CBC CBA H1 CONECT CBA 3 NAT NAA NAS CONECT NAA 3 CBA H2 H3 CONECT NAS 2 CBA CBG CONECT CBG 3 NAS CBE NBQ CONECT CBE 3 CBC CBG NAR CONECT NAR 2 CBE CAL CONECT CAL 3 NAR NBQ H4 CONECT NBQ 3 CBG CAL CBO CONECT CBO 4 NBQ CBI OAX H5 CONECT CBI 4 CBO OAG CBM H6 CONECT OAG 2 CBI H7 CONECT OAX 2 CBO CBK CONECT CBK 4 OAX CAN CBM H8 CONECT CAN 4 CBK OAV H9 H10 CONECT OAV 2 CAN PBR CONECT PBR 4 OAV O3' OAH OAD CONECT O3' 2 PBR C3' CONECT OAH 1 PBR CONECT OAD 2 PBR H11 CONECT CBM 4 CBI CBK OAZ H12 CONECT OAZ 2 CBM PBS CONECT PBS 4 OAZ OAI OAE O5' CONECT OAI 2 PBS H13 CONECT OAE 1 PBS CONECT O5' 2 PBS C5' CONECT C5' 4 O5' C4' H14 H15 CONECT C4' 4 C5' O4' C3' H16 CONECT O4' 2 C4' C1' CONECT C3' 4 O3' C4' C2' H17 CONECT C2' 4 C3' O2' C1' H18 CONECT O2' 2 C2' H19 CONECT C1' 4 O4' C2' N9 H20 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H21 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H22 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H23 H24 CONECT H1 1 NAT CONECT H2 1 NAA CONECT H3 1 NAA CONECT H4 1 CAL CONECT H5 1 CBO CONECT H6 1 CBI CONECT H7 1 OAG CONECT H8 1 CBK CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 OAD CONECT H12 1 CBM CONECT H13 1 OAI CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 C4' CONECT H17 1 C3' CONECT H18 1 C2' CONECT H19 1 O2' CONECT H20 1 C1' CONECT H21 1 C8 CONECT H22 1 C2 CONECT H23 1 N6 CONECT H24 1 N6 END HET 1YD 69 HETNAM 1YD 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6 HETNAM 2 1YD -amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxi HETNAM 3 1YD dooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tet HETNAM 4 1YD raoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6 HETNAM 5 1YD -one FORMUL 1YD C20 H24 N10 O13 P2 RESIDUE 1YE 35 CONECT OAD 1 CAQ CONECT CAQ 3 OAD CAS CAR CONECT CAS 3 CAQ CAJ CAT CONECT CAJ 3 CAS CAH H1 CONECT CAH 3 CAJ CAN H2 CONECT CAN 3 CAH CAA CAO CONECT CAA 4 CAN H3 H4 H5 CONECT CAO 3 CAN CAB CAT CONECT CAB 4 CAO H6 H7 H8 CONECT CAT 3 CAS CAO OAL CONECT OAL 2 CAT CAU CONECT CAU 3 OAL CAR CAP CONECT CAR 3 CAQ CAU CAI CONECT CAI 3 CAR CAF H9 CONECT CAF 3 CAI CAG H10 CONECT CAG 3 CAF CAP H11 CONECT CAP 3 CAU CAG CAK CONECT CAK 4 CAP CAM H12 H13 CONECT CAM 3 CAK OAE OAC CONECT OAE 2 CAM H14 CONECT OAC 1 CAM CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAA CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAI CONECT H10 1 CAF CONECT H11 1 CAG CONECT H12 1 CAK CONECT H13 1 CAK CONECT H14 1 OAE END HET 1YE 35 HETNAM 1YE (5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid FORMUL 1YE C17 H14 O4 RESIDUE 1YF 64 CONECT O1F 1 C1F CONECT C1F 3 O1F N3Q H2 CONECT N3Q 3 C1F C3Q H1 CONECT C3Q 4 N3Q C2Q C4Q H3 CONECT C2Q 4 C3Q O2Q C1Q H4 CONECT O2Q 2 C2Q H5 CONECT C4Q 4 C3Q O4Q C5Q H6 CONECT O4Q 2 C4Q H7 CONECT C5Q 4 C4Q C6Q O5Q H8 CONECT C6Q 4 C5Q H9 H10 H11 CONECT O5Q 2 C5Q C1Q CONECT C1Q 4 C2Q O5Q O3B H12 CONECT O3B 2 C1Q PB CONECT PB 4 O3B O2B O1B O3A CONECT O2B 1 PB CONECT O1B 2 PB H13 CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5' CONECT O1A 1 PA CONECT O2A 2 PA H14 CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H15 H16 CONECT C4' 4 C5' O4' C3' H17 CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H18 CONECT O3' 2 C3' H19 CONECT C2' 4 C3' C1' H20 H21 CONECT C1' 4 O4' C2' N1 H22 CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT C6 3 N1 C5 H23 CONECT C5 3 C6 C5M C4 CONECT C5M 4 C5 H24 H25 H26 CONECT C4 3 C5 N3 O4 CONECT N3 3 C2 C4 H27 CONECT O4 1 C4 CONECT H2 1 C1F CONECT H3 1 C3Q CONECT H4 1 C2Q CONECT H5 1 O2Q CONECT H6 1 C4Q CONECT H7 1 O4Q CONECT H8 1 C5Q CONECT H9 1 C6Q CONECT H10 1 C6Q CONECT H11 1 C6Q CONECT H12 1 C1Q CONECT H13 1 O1B CONECT H14 1 O2A CONECT H15 1 C5' CONECT H16 1 C5' CONECT H17 1 C4' CONECT H18 1 C3' CONECT H19 1 O3' CONECT H20 1 C2' CONECT H21 1 C2' CONECT H22 1 C1' CONECT H23 1 C6 CONECT H24 1 C5M CONECT H25 1 C5M CONECT H26 1 C5M CONECT H27 1 N3 CONECT H1 1 N3Q END HET 1YF 64 HETNAM 1YF [(2R,3R,4S,5S,6R)-4-formamido-6-methyl-3,5-bis(oxidany HETNAM 2 1YF l)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanyli HETNAM 3 1YF dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxi HETNAM 4 1YF danyl-phosphoryl] hydrogen phosphate FORMUL 1YF C17 H27 N3 O15 P2 RESIDUE 1YG 50 CONECT C5 3 C7 C8 O2 CONECT C7 3 C5 N4 H1 CONECT C8 4 C5 C10 C11 C12 CONECT C9 3 C14 S6 S13 CONECT C10 4 C8 H2 H3 H4 CONECT C11 4 C8 H5 H6 H7 CONECT C12 4 C8 H8 H9 H10 CONECT C14 3 C9 N16 H11 CONECT C15 3 N16 N17 S13 CONECT N4 2 C7 C1 CONECT C1 3 N4 O2 C3 CONECT O2 2 C5 C1 CONECT C3 4 C1 S6 H12 H13 CONECT S6 2 C9 C3 CONECT N16 2 C14 C15 CONECT N17 3 C15 C18 H14 CONECT C18 3 N17 O20 C19 CONECT O20 1 C18 CONECT C19 4 C18 C22 C21 H15 CONECT C22 4 C19 H16 H17 H18 CONECT C21 3 C19 C24 C23 CONECT C24 3 C21 C26 H19 CONECT C26 3 C24 C27 H20 CONECT C27 3 C26 C25 H21 CONECT C25 3 C27 C23 H22 CONECT C23 3 C21 C25 H23 CONECT S13 2 C9 C15 CONECT H1 1 C7 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C14 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 N17 CONECT H15 1 C19 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C25 CONECT H23 1 C23 END HET 1YG 50 HETNAM 1YG (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfan HETNAM 2 1YG yl}-1,3-thiazol-2-yl)-2-phenylpropanamide FORMUL 1YG C20 H23 N3 O2 S2 RESIDUE 1YH 81 CONECT N2 3 C1 C3 H1 CONECT C1 4 N2 H3 H4 H5 CONECT C3 4 N2 C5 C6 H6 CONECT C5 4 C3 H7 H8 H9 CONECT C6 3 C3 O7 N8 CONECT O7 1 C6 CONECT N8 3 C6 C9 H14 CONECT C9 4 N8 C17 C11 H15 CONECT C17 3 C9 O18 N19 CONECT O18 1 C17 CONECT C11 4 C9 C12 C16 H16 CONECT C12 4 C11 C13 H17 H18 CONECT C13 4 C12 C14 H10 H11 CONECT C14 4 C13 C15 H19 H20 CONECT C15 4 C14 C16 H12 H13 CONECT C16 4 C11 C15 H21 H22 CONECT N19 3 C17 C20 C28 CONECT C20 4 N19 C21 H23 H24 CONECT C21 4 C20 C23 N26 H25 CONECT C23 4 C21 C24 H26 H27 CONECT C24 4 C23 C25 H28 H29 CONECT C25 4 C24 N26 H30 H31 CONECT N26 3 C21 C25 C27 CONECT C27 4 N26 C28 H33 H34 CONECT C28 4 N19 C27 C30 H35 CONECT C30 3 C28 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 C33 H36 CONECT C33 4 N32 C35 C43 H37 CONECT C35 4 C33 C36 H38 H39 CONECT C36 4 C35 O37 H40 H41 CONECT O37 2 C36 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H42 CONECT C40 3 C39 C41 H43 CONECT C41 3 C40 C42 H44 CONECT C42 3 C41 C43 H45 CONECT C43 3 C33 C38 C42 CONECT H1 1 N2 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H14 1 N8 CONECT H15 1 C9 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C20 CONECT H24 1 C20 CONECT H25 1 C21 CONECT H26 1 C23 CONECT H27 1 C23 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H33 1 C27 CONECT H34 1 C27 CONECT H35 1 C28 CONECT H36 1 N32 CONECT H37 1 C33 CONECT H38 1 C35 CONECT H39 1 C35 CONECT H40 1 C36 CONECT H41 1 C36 CONECT H42 1 C39 CONECT H43 1 C40 CONECT H44 1 C41 CONECT H45 1 C42 END HET 1YH 81 HETNAM 1YH (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S HETNAM 2 1YH )-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1, HETNAM 3 1YH 2-a]pyrazine-3-carboxamide FORMUL 1YH C29 H43 N5 O4 RESIDUE 1YI 89 CONECT C13 4 C11 C14 O4 H1 CONECT C15 4 C14 O2 S1 H2 CONECT C17 3 C16 C19 H3 CONECT C20 3 C21 C19 C25 CONECT C21 3 C20 C18 H4 CONECT C22 4 C24 C19 H5 H6 CONECT C24 3 C22 C28 C27 CONECT C26 4 C36 C37 C38 N8 CONECT C28 3 C24 C33 H7 CONECT C11 4 C13 C12 O3 H8 CONECT C12 4 C11 C16 O2 H9 CONECT C14 4 C13 C15 O5 H10 CONECT C16 3 C17 C12 C18 CONECT C18 3 C21 C16 H11 CONECT C19 3 C17 C20 C22 CONECT C23 4 S1 H12 H13 H14 CONECT C25 4 C20 H15 H16 H17 CONECT C27 3 C24 C32 H18 CONECT C29 3 C30 C32 C33 CONECT C30 4 C29 C31 H19 H20 CONECT C31 4 C30 C34 H21 H22 CONECT C32 3 C27 C29 H23 CONECT C33 3 C28 C29 H24 CONECT C34 4 C31 C35 H25 H26 CONECT C35 3 C34 N8 O6 CONECT C36 3 C26 N9 O7 CONECT C37 4 C26 H27 H28 H29 CONECT C38 4 C26 H30 H31 H32 CONECT N8 3 C26 C35 H33 CONECT N9 3 C36 H34 C39 CONECT O2 2 C15 C12 CONECT O3 2 C11 H36 CONECT O4 2 C13 H37 CONECT O5 2 C14 H38 CONECT O6 1 C35 CONECT O7 1 C36 CONECT S1 2 C15 C23 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C17 CONECT H4 1 C21 CONECT H5 1 C22 CONECT H6 1 C22 CONECT H7 1 C28 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 C14 CONECT H11 1 C18 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C27 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C31 CONECT H22 1 C31 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 CONECT H26 1 C34 CONECT H27 1 C37 CONECT H28 1 C37 CONECT H29 1 C37 CONECT H30 1 C38 CONECT H31 1 C38 CONECT H32 1 C38 CONECT H33 1 N8 CONECT H34 1 N9 CONECT H36 1 O3 CONECT H37 1 O4 CONECT H38 1 O5 CONECT C39 4 N9 C40 H35 H39 CONECT C40 4 C39 N41 H40 H41 CONECT N41 3 C40 C42 C43 CONECT C42 4 N41 H42 H43 H44 CONECT C43 4 N41 H45 H46 H47 CONECT H35 1 C39 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C40 CONECT H42 1 C42 CONECT H43 1 C42 CONECT H44 1 C42 CONECT H45 1 C43 CONECT H46 1 C43 CONECT H47 1 C43 END HET 1YI 89 HETSYN 1YI LX2761 HETNAM 1YI N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl- HETNAM 2 1YI 5-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(oxidany HETNAM 3 1YI l)oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanam HETNAM 4 1YI ide FORMUL 1YI C32 H47 N3 O6 S RESIDUE 1YJ 55 CONECT N3 3 C2 C4 H23 CONECT C2 3 N3 N1 N2 CONECT N1 2 C2 C8A CONECT C8A 3 N1 C4A N8 CONECT C4A 3 C8A C4 N5 CONECT C4 3 N3 C4A O4 CONECT N8 3 C8A C7 H1 CONECT C7 4 N8 C6 H3 H4 CONECT C6 4 C7 N5 C9 H5 CONECT N5 3 C4A C6 H6 CONECT C9 4 C6 N10 H8 H2 CONECT N10 3 C9 C4' H7 CONECT C4' 3 N10 C3' C5' CONECT C3' 3 C4' C2' H9 CONECT C2' 3 C3' C1' H10 CONECT C1' 3 C2' C6' C11 CONECT C6' 3 C1' C5' H11 CONECT C5' 3 C4' C6' H12 CONECT C11 3 C1' N O11 CONECT N 3 C11 CA H13 CONECT CA 4 N C CB H14 CONECT C 3 CA OX2 OX1 CONECT OX2 2 C H15 CONECT OX1 1 C CONECT CB 4 CA CG H16 H17 CONECT CG 4 CB CD H18 H19 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H20 CONECT O11 1 C11 CONECT O4 1 C4 CONECT N2 3 C2 H21 H22 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 N5 CONECT H8 1 C9 CONECT H9 1 C3' CONECT H10 1 C2' CONECT H11 1 C6' CONECT H12 1 C5' CONECT H13 1 N CONECT H14 1 CA CONECT H15 1 OX2 CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 CG CONECT H19 1 CG CONECT H20 1 OE2 CONECT H21 1 N2 CONECT H22 1 N2 CONECT H23 1 N3 CONECT H1 1 N8 CONECT H2 1 C9 CONECT H7 1 N10 END HET 1YJ 55 HETNAM 1YJ N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridi HETNAM 2 1YJ n-6-yl]methyl}amino)benzoyl]-L-glutamic acid FORMUL 1YJ C19 H23 N7 O6 RESIDUE 1YK 72 CONECT C26 4 C14 H1 H2 H3 CONECT C14 4 C26 C15 C13 O8 CONECT C15 4 C14 C16 H4 H5 CONECT C16 4 C15 C17 H6 H7 CONECT C17 4 C16 C18 C22 O2 CONECT C18 4 C17 C13 C19 C25 CONECT C13 4 C14 C18 C12 O9 CONECT C12 4 C13 C11 H8 H9 CONECT C11 3 C12 C10 C7 CONECT C10 3 C11 C9 O8 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 O6 C1 CONECT O6 2 C8 C7 CONECT C7 3 C11 O6 O7 CONECT O7 1 C7 CONECT C1 3 C8 C6 C2 CONECT C6 3 C1 C5 H11 CONECT C5 3 C6 C4 O5 CONECT C4 3 C5 C3 O4 CONECT C3 3 C4 C2 O3 CONECT C2 3 C1 C3 H12 CONECT O3 2 C3 C27 CONECT C27 4 O3 H13 H14 H15 CONECT O4 2 C4 C28 CONECT C28 4 O4 H16 H17 H18 CONECT O5 2 C5 C29 CONECT C29 4 O5 H19 H20 H21 CONECT O8 2 C14 C10 CONECT O9 2 C13 H22 CONECT C19 3 C18 O1 C20 CONECT O1 1 C19 CONECT C20 3 C19 C21 H23 CONECT C21 3 C20 C22 H24 CONECT C22 4 C17 C21 C24 C23 CONECT C24 4 C22 H25 H26 H27 CONECT C23 4 C22 H28 H29 H30 CONECT C25 4 C18 H31 H32 H33 CONECT O2 2 C17 H34 CONECT H1 1 C26 CONECT H2 1 C26 CONECT H3 1 C26 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C9 CONECT H11 1 C6 CONECT H12 1 C2 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 O9 CONECT H23 1 C20 CONECT H24 1 C21 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C23 CONECT H31 1 C25 CONECT H32 1 C25 CONECT H33 1 C25 CONECT H34 1 O2 END HET 1YK 72 HETSYN 1YK (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetrame HETSYN 2 1YK thyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexa HETSYN 3 1YK hydro-4H, 11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-di HETSYN 4 1YK one HETNAM 1YK territrem B FORMUL 1YK C29 H34 O9 RESIDUE 1YL 35 CONECT C18 4 C4 H1 H2 H3 CONECT C4 3 C18 C3 C5 CONECT C3 3 C4 C2 H4 CONECT C2 3 C3 C1 H5 CONECT C1 3 C2 C10 H6 CONECT C10 3 C1 C5 C9 CONECT C5 3 C4 C10 C6 CONECT C6 3 C5 C7 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C9 C14 CONECT C9 3 C10 C8 C11 CONECT C11 3 C9 O21 C12 CONECT O21 1 C11 CONECT C12 3 C11 O20 C13 CONECT O20 1 C12 CONECT C13 3 C12 C14 C15 CONECT C14 3 C8 C13 O19 CONECT O19 2 C14 C16 CONECT C16 4 O19 C15 H11 H12 CONECT C15 4 C13 C16 C17 H13 CONECT C17 4 C15 H14 H15 H16 CONECT H1 1 C18 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C3 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C15 CONECT H14 1 C17 CONECT H15 1 C17 CONECT H16 1 C17 END HET 1YL 35 HETSYN 1YL (1R)-1,6-dimethyl-1,2-dihydrophenanthro[1,2-b]furan-10, HETSYN 2 1YL 11-dione HETNAM 1YL Dihydrotanshinone I FORMUL 1YL C18 H14 O3 RESIDUE 1YM 44 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT O5 1 C4 CONECT N6 3 C7 C4 H6 CONECT C7 3 N6 C8 N12 CONECT C8 3 C7 C9 H7 CONECT C9 3 C8 C10 C22 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 N12 H8 CONECT C13 3 C10 C14 C18 CONECT C14 3 C13 C15 H9 CONECT C15 3 C14 C16 C19 CONECT C16 3 C15 N17 H10 CONECT C19 3 C15 O20 O21 CONECT C22 3 C9 N23 S26 CONECT N23 2 C22 C24 CONECT C24 3 N23 C27 C25 CONECT C27 4 C24 F28 F29 F30 CONECT N3 3 C2 C4 H11 CONECT C4 3 O5 N6 N3 CONECT N12 2 C7 C11 CONECT N17 2 C16 C18 CONECT C18 3 C13 N17 H12 CONECT O20 1 C19 CONECT O21 2 C19 H13 CONECT C25 3 C24 S26 H14 CONECT S26 2 C22 C25 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C16 CONECT H11 1 N3 CONECT H12 1 C18 CONECT H13 1 O21 CONECT H14 1 C25 END HET 1YM 44 HETNAM 1YM 6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3- HETNAM 2 1YM thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid FORMUL 1YM C18 H14 F3 N5 O3 S1 RESIDUE 1YN 87 CONECT C12 3 C11 C13 H1 CONECT C11 3 C12 N08 C16 CONECT C01 4 C02 H2 H3 H4 CONECT C02 4 C01 C03 H5 H6 CONECT C03 4 C02 C04 N05 H7 CONECT C04 4 C03 H8 H9 H10 CONECT N05 3 C03 C06 N10 CONECT C06 3 N05 O07 N08 CONECT O07 1 C06 CONECT N08 3 C11 C06 C09 CONECT C09 3 N08 N10 H11 CONECT N10 2 N05 C09 CONECT C13 3 C12 C14 H12 CONECT C14 3 C13 C15 N17 CONECT C15 3 C14 C16 H13 CONECT C16 3 C11 C15 H14 CONECT N17 3 C14 C18 C22 CONECT C18 4 N17 C19 H15 H16 CONECT C19 4 C18 N20 H17 H18 CONECT N20 3 C19 C21 C23 CONECT C21 4 N20 C22 H19 H20 CONECT C22 4 N17 C21 H21 H22 CONECT C23 3 N20 C24 C28 CONECT C24 3 C23 C25 H23 CONECT C25 3 C24 C26 H24 CONECT C26 3 C25 C27 O29 CONECT C27 3 C26 C28 H25 CONECT C28 3 C23 C27 H26 CONECT O29 2 C26 C30 CONECT C30 4 O29 C31 H27 H28 CONECT C31 4 C30 C32 O35 H29 CONECT C32 4 C31 O33 H30 H31 CONECT O33 2 C32 C34 CONECT C34 4 O33 O35 C36 C42 CONECT O35 2 C31 C34 CONECT C36 4 C34 N37 H32 H33 CONECT N37 3 C36 C38 N41 CONECT C38 3 N37 N39 H34 CONECT N39 2 C38 C40 CONECT C40 3 N39 N41 H35 CONECT N41 2 N37 C40 CONECT C42 3 C34 C43 C47 CONECT C43 3 C42 C44 CL9 CONECT C44 3 C43 C45 H36 CONECT C45 3 C44 C46 CL8 CONECT C46 3 C45 C47 H37 CONECT C47 3 C42 C46 H38 CONECT CL8 1 C45 CONECT CL9 1 C43 CONECT H1 1 C12 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C02 CONECT H7 1 C03 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C04 CONECT H11 1 C09 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C24 CONECT H24 1 C25 CONECT H25 1 C27 CONECT H26 1 C28 CONECT H27 1 C30 CONECT H28 1 C30 CONECT H29 1 C31 CONECT H30 1 C32 CONECT H31 1 C32 CONECT H32 1 C36 CONECT H33 1 C36 CONECT H34 1 C38 CONECT H35 1 C40 CONECT H36 1 C44 CONECT H37 1 C46 CONECT H38 1 C47 END HET 1YN 87 HETSYN 1YN Itraconazole HETNAM 1YN 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor HETNAM 2 1YN ophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4 HETNAM 3 1YN -yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3 HETNAM 4 1YN H-1,2,4-triazol-3-one FORMUL 1YN C35 H38 Cl2 N8 O4 RESIDUE 1YO 27 CONECT CAA 4 CAL HAC HAA HAB CONECT CAC 3 CAD CAE HAD CONECT CAD 3 CAC CAF HAE CONECT CAE 3 CAC CAL HAF CONECT CAF 3 CAD CAM HAG CONECT CAG 3 NAI NAO HAH CONECT CAH 4 CAM SAK HAI HAJ CONECT CAL 3 CAA CAE CAM CONECT CAM 3 CAF CAH CAL CONECT CAN 3 NAJ NAO SAK CONECT NAB 3 NAO HAL HAK CONECT NAI 2 CAG NAJ CONECT NAJ 2 CAN NAI CONECT NAO 3 CAG CAN NAB CONECT SAK 2 CAH CAN CONECT HAC 1 CAA CONECT HAA 1 CAA CONECT HAB 1 CAA CONECT HAD 1 CAC CONECT HAE 1 CAD CONECT HAF 1 CAE CONECT HAG 1 CAF CONECT HAH 1 CAG CONECT HAI 1 CAH CONECT HAJ 1 CAH CONECT HAL 1 NAB CONECT HAK 1 NAB END HET 1YO 27 HETNAM 1YO 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine FORMUL 1YO C10 H12 N4 S1 RESIDUE 1YP 47 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N1 H4 H5 CONECT C3 3 N1 O1 N2 CONECT N6 3 C15 N5 H6 CONECT C7 3 C8 C9 C6 CONECT C8 3 C7 N3 H7 CONECT C9 3 C7 C10 C13 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 N4 H9 CONECT C13 3 C9 N4 H10 CONECT C14 3 C11 N5 O3 CONECT C15 3 N6 O2 O3 CONECT C16 3 C6 N7 S1 CONECT C19 4 C17 F1 F2 F3 CONECT N1 3 C2 C3 H11 CONECT O1 1 C3 CONECT N2 3 C3 C4 H12 CONECT C4 3 N2 C5 N3 CONECT C5 3 C4 C6 H13 CONECT C6 3 C7 C16 C5 CONECT N3 2 C8 C4 CONECT N4 2 C12 C13 CONECT N5 2 N6 C14 CONECT O2 1 C15 CONECT O3 2 C14 C15 CONECT N7 2 C16 C17 CONECT C17 3 C19 N7 C18 CONECT C18 3 C17 S1 H14 CONECT S1 2 C16 C18 CONECT F1 1 C19 CONECT F2 1 C19 CONECT F3 1 C19 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C8 CONECT H8 1 C10 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 N1 CONECT H12 1 N2 CONECT H13 1 C5 CONECT H14 1 C18 END HET 1YP 47 HETNAM 1YP 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)- HETNAM 2 1YP 4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin HETNAM 3 1YP -6-yl}urea FORMUL 1YP C19 H14 F3 N7 O3 S1 RESIDUE 1YQ 45 CONECT O12 1 C0X CONECT C17 2 C15 N19 CONECT C00 3 C01 C05 H1 CONECT C01 3 C00 C02 CL1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT CL1 1 C01 CONECT O0A 2 C04 C0C CONECT O0B 2 C05 C0O CONECT C0C 3 O0A C0D C0H CONECT C0D 3 C0C C0E H7 CONECT C0E 3 C0D C0F H8 CONECT C0F 3 C0E C0G H9 CONECT C0G 3 C0F C0H C0M CONECT C0H 3 C0C C0G H10 CONECT C0M 3 C0G C15 H11 CONECT C0O 4 O0B C0P H12 H13 CONECT C0P 4 C0O N0S H14 H15 CONECT N0S 3 C0P C0V C0Z CONECT C0V 3 N0S N0W O10 CONECT N0W 3 C0V C0X H16 CONECT C0X 3 O12 N0W C0Y CONECT C0Y 3 C0X C0Z H17 CONECT C0Z 3 N0S C0Y H18 CONECT O10 1 C0V CONECT C15 3 C17 C0M H19 CONECT N19 1 C17 CONECT H1 1 C00 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H7 1 C0D CONECT H8 1 C0E CONECT H9 1 C0F CONECT H10 1 C0H CONECT H11 1 C0M CONECT H12 1 C0O CONECT H13 1 C0O CONECT H14 1 C0P CONECT H15 1 C0P CONECT H16 1 N0W CONECT H17 1 C0Y CONECT H18 1 C0Z CONECT H19 1 C15 END HET 1YQ 45 HETSYN 1YQ (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydrop HETSYN 2 1YQ yrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile HETNAM 1YQ (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidi HETNAM 2 1YQ n-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile FORMUL 1YQ C21 H16 Cl1 N3 O4 RESIDUE 1YR 45 CONECT C15 3 C17 C0M H1 CONECT C17 2 C15 N19 CONECT C00 3 C01 C05 H3 CONECT C01 3 C00 C02 CL1 CONECT C02 3 C01 C03 H4 CONECT C03 3 C02 C04 H5 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT CL1 1 C01 CONECT O0A 2 C04 C0C CONECT O0B 2 C05 C0O CONECT C0C 3 O0A C0D C0H CONECT C0D 3 C0C C0E H9 CONECT C0E 3 C0D C0F BR1 CONECT C0F 3 C0E C0G H10 CONECT C0G 3 C0F C0H C0M CONECT C0H 3 C0C C0G H11 CONECT BR1 1 C0E CONECT C0M 3 C15 C0G H12 CONECT C0O 4 O0B C0P H14 H15 CONECT C0P 4 C0O N0S H16 H17 CONECT N0S 3 C0P C0V C0Z CONECT C0V 3 N0S N0W O10 CONECT N0W 3 C0V C0X H18 CONECT C0X 3 N0W C0Y O12 CONECT C0Y 3 C0X C0Z H19 CONECT C0Z 3 N0S C0Y H20 CONECT O10 1 C0V CONECT O12 1 C0X CONECT N19 1 C17 CONECT H1 1 C15 CONECT H3 1 C00 CONECT H4 1 C02 CONECT H5 1 C03 CONECT H9 1 C0D CONECT H10 1 C0F CONECT H11 1 C0H CONECT H12 1 C0M CONECT H14 1 C0O CONECT H15 1 C0O CONECT H16 1 C0P CONECT H17 1 C0P CONECT H18 1 N0W CONECT H19 1 C0Y CONECT H20 1 C0Z END HET 1YR 45 HETSYN 1YR (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydrop HETSYN 2 1YR yrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile HETNAM 1YR (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydro HETNAM 2 1YR pyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitr HETNAM 3 1YR ile FORMUL 1YR C21 H15 Br1 Cl1 N3 O4 RESIDUE 1YS 70 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 F68 F69 F70 CONECT F68 1 C67 CONECT F69 1 C67 CONECT F70 1 C67 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 END HET 1YS 70 HETNAM 1YS (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf HETNAM 2 1YS luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami HETNAM 3 1YS no]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YS C26 H31 F7 N2 O3 S1 RESIDUE 1YT 74 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 O70 H34 H35 CONECT O70 2 C67 C71 CONECT C71 4 O70 H36 H37 H38 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 CONECT H34 1 C67 CONECT H35 1 C67 CONECT H36 1 C71 CONECT H37 1 C71 CONECT H38 1 C71 END HET 1YT 74 HETNAM 1YT (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-triflu HETNAM 2 1YT oro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbe HETNAM 3 1YT nzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YT C27 H36 F4 N2 O4 S1 RESIDUE 1YU 70 CONECT F1 1 C2 CONECT C2 4 F1 F3 F4 C5 CONECT F3 1 C2 CONECT F4 1 C2 CONECT C5 4 C2 O7 C67 H1 CONECT O7 2 C5 C8 CONECT C8 3 O7 C9 C14 CONECT C9 3 C8 C10 N64 CONECT C10 3 C9 C11 F63 CONECT C11 3 C10 C13 H2 CONECT C13 3 C11 C14 C16 CONECT C14 3 C8 C13 H3 CONECT C16 4 C13 C19 H4 H5 CONECT C19 4 C16 C21 C29 H6 CONECT C21 4 C19 C23 O61 H7 CONECT C23 4 C21 C25 N33 H8 CONECT C25 4 C23 S28 H9 H10 CONECT S28 3 C25 C29 O32 CONECT C29 4 C19 S28 H11 H12 CONECT O32 1 S28 CONECT N33 3 C23 C35 H14 CONECT C35 4 N33 C38 H16 H17 CONECT C38 3 C35 C39 C46 CONECT C39 3 C38 C41 H18 CONECT C41 3 C39 C42 C48 CONECT C42 3 C41 C44 H19 CONECT C44 3 C42 C46 H20 CONECT C46 3 C38 C44 H21 CONECT C48 4 C41 C49 C53 C57 CONECT C49 4 C48 H22 H23 H24 CONECT C53 4 C48 H25 H26 H27 CONECT C57 4 C48 H28 H29 H30 CONECT O61 2 C21 H31 CONECT F63 1 C10 CONECT N64 3 C9 H32 H33 CONECT C67 4 C5 F68 F69 F70 CONECT F68 1 C67 CONECT F69 1 C67 CONECT F70 1 C67 CONECT H1 1 C5 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C16 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C29 CONECT H12 1 C29 CONECT H14 1 N33 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C39 CONECT H19 1 C42 CONECT H20 1 C44 CONECT H21 1 C46 CONECT H22 1 C49 CONECT H23 1 C49 CONECT H24 1 C49 CONECT H25 1 C53 CONECT H26 1 C53 CONECT H27 1 C53 CONECT H28 1 C57 CONECT H29 1 C57 CONECT H30 1 C57 CONECT H31 1 O61 CONECT H32 1 N64 CONECT H33 1 N64 END HET 1YU 70 HETNAM 1YU (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexaf HETNAM 2 1YU luoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)ami HETNAM 3 1YU no]tetrahydro-2H-thiopyran-4-ol 1-oxide FORMUL 1YU C26 H31 F7 N2 O3 S1 RESIDUE 1YV 46 CONECT O23 1 S24 CONECT S24 4 O23 O22 C18 N21 CONECT O22 1 S24 CONECT C18 4 S24 C2 C1 H1 CONECT C2 4 C18 H2 H3 H4 CONECT C1 4 C18 H5 H6 H7 CONECT N21 3 S24 C12 H8 CONECT C12 4 N21 C19 H9 H10 CONECT C19 4 C12 C3 C17 H11 CONECT C3 4 C19 H12 H13 H14 CONECT C17 3 C19 C10 C11 CONECT C10 3 C17 C8 H15 CONECT C11 3 C17 C9 H16 CONECT C9 3 C11 C16 H17 CONECT C16 3 C9 C8 C15 CONECT C8 3 C10 C16 H18 CONECT C15 3 C16 C6 C7 CONECT C6 3 C15 C4 H19 CONECT C7 3 C15 C5 H20 CONECT C5 3 C7 C14 H21 CONECT C14 3 C5 C4 C13 CONECT C4 3 C6 C14 H22 CONECT C13 2 C14 N20 CONECT N20 1 C13 CONECT H1 1 C18 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N21 CONECT H9 1 C12 CONECT H10 1 C12 CONECT H11 1 C19 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 C10 CONECT H16 1 C11 CONECT H17 1 C9 CONECT H18 1 C8 CONECT H19 1 C6 CONECT H20 1 C7 CONECT H21 1 C5 CONECT H22 1 C4 END HET 1YV 46 HETNAM 1YV N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfo HETNAM 2 1YV namide FORMUL 1YV C19 H22 N2 O2 S1 RESIDUE 1YW 42 CONECT O21 1 C22 CONECT C22 3 O21 C20 N19 CONECT C20 4 C22 H1 H2 H3 CONECT N19 3 C22 C18 H4 CONECT C18 4 N19 C17 H5 H6 CONECT C17 4 C18 O8 C9 H7 CONECT O8 2 C17 N10 CONECT C9 4 C17 C6 H8 H9 CONECT C6 3 C9 N10 C4 CONECT N10 2 O8 C6 CONECT C4 3 C6 C2 C5 CONECT C2 3 C4 C1 H10 CONECT C5 3 C4 C3 H11 CONECT C3 3 C5 F7 C11 CONECT F7 1 C3 CONECT C11 3 C3 C1 N15 CONECT C1 3 C2 C11 H12 CONECT N15 3 C11 C13 C14 CONECT C13 4 N15 C12 H13 H14 CONECT C14 4 N15 C16 H15 H16 CONECT C16 4 C14 C12 H17 H18 CONECT C12 4 C13 C16 H19 H20 CONECT H1 1 C20 CONECT H2 1 C20 CONECT H3 1 C20 CONECT H4 1 N19 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C17 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C2 CONECT H11 1 C5 CONECT H12 1 C1 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C16 CONECT H18 1 C16 CONECT H19 1 C12 CONECT H20 1 C12 END HET 1YW 42 HETNAM 1YW N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dih HETNAM 2 1YW ydro-1,2-oxazol-5-yl}methyl)acetamide FORMUL 1YW C16 H20 F1 N3 O2 RESIDUE 1YX 56 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 S1 H4 CONECT C3 4 C2 H5 H6 H7 CONECT S1 4 C2 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C4 H8 CONECT C4 4 N1 C5 H9 H10 CONECT C5 4 C4 C6 O3 H11 CONECT C6 4 C5 C7 H12 H13 CONECT C7 3 C6 N2 C8 CONECT N2 2 C7 O3 CONECT O3 2 C5 N2 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H15 CONECT C11 3 C10 C12 N3 CONECT C12 3 C11 C13 F1 CONECT C13 3 C8 C12 H16 CONECT F1 1 C12 CONECT N3 3 C11 C14 C17 CONECT C14 4 N3 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 N4 H21 CONECT C17 4 N3 C16 H22 H23 CONECT N4 3 C16 C18 H24 CONECT C18 3 N4 O4 C19 CONECT O4 1 C18 CONECT C19 4 C18 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 N1 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C9 CONECT H15 1 C10 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 N4 CONECT H25 1 C19 CONECT H26 1 C19 CONECT H27 1 C19 END HET 1YX 56 HETNAM 1YX N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)am HETNAM 2 1YX ino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolid HETNAM 3 1YX in-3-yl]acetamide FORMUL 1YX C19 H27 F1 N4 O4 S1 RESIDUE 1YY 65 CONECT C22 4 C21 H1 H2 H3 CONECT C21 4 C22 C20 N3 H4 CONECT C20 4 C21 O4 H5 H6 CONECT O4 2 C20 C19 CONECT C19 4 O4 C18 H7 H8 CONECT C18 4 C19 N3 H9 H10 CONECT N3 3 C21 C18 C5 CONECT C5 4 N3 C3 H12 H13 CONECT C3 4 C5 C2 N2 H14 CONECT C2 4 C3 N1 H15 H16 CONECT N1 3 C2 S1 C1 CONECT S1 4 N1 O1 O2 C6 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C6 3 S1 C7 S2 CONECT C7 3 C6 C8 H17 CONECT C8 3 C7 C9 H18 CONECT C9 3 C8 S2 H19 CONECT S2 2 C6 C9 CONECT C1 4 N1 C4 H20 H21 CONECT C4 4 C1 N2 H22 H23 CONECT N2 3 C3 C4 C10 CONECT C10 3 N2 C15 C11 CONECT C15 3 C10 C14 H24 CONECT C14 3 C15 C13 H25 CONECT C11 3 C10 C12 H26 CONECT C12 3 C11 C13 H27 CONECT C13 3 C14 C12 C16 CONECT C16 4 C13 C23 C17 O3 CONECT C23 4 C16 F2 F3 F1 CONECT F2 1 C23 CONECT F3 1 C23 CONECT F1 1 C23 CONECT C17 4 C16 H28 H29 H30 CONECT O3 2 C16 H31 CONECT H1 1 C22 CONECT H2 1 C22 CONECT H3 1 C22 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C3 CONECT H15 1 C2 CONECT H16 1 C2 CONECT H17 1 C7 CONECT H18 1 C8 CONECT H19 1 C9 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C4 CONECT H23 1 C4 CONECT H24 1 C15 CONECT H25 1 C14 CONECT H26 1 C11 CONECT H27 1 C12 CONECT H28 1 C17 CONECT H29 1 C17 CONECT H30 1 C17 CONECT H31 1 O3 END HET 1YY 65 HETNAM 1YY (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpho HETNAM 2 1YY lin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-y HETNAM 3 1YY l]phenyl}propan-2-ol FORMUL 1YY C23 H30 F3 N3 O4 S2 RESIDUE 1YZ 42 CONECT N1 3 N2 C3 C6 CONECT N2 2 N1 C1 CONECT C1 3 N2 C2 C5 CONECT C2 3 C1 C3 N3 CONECT C3 3 N1 C2 H1 CONECT N3 3 C2 C4 H2 CONECT C4 3 N3 N4 O1 CONECT N4 3 C4 H4 H3 CONECT O1 1 C4 CONECT C5 3 C1 N5 O2 CONECT N5 3 C5 H5 H6 CONECT O2 1 C5 CONECT C6 3 N1 C7 C10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C11 H9 CONECT C10 3 C6 C11 C15 CONECT C11 3 C9 C10 C12 CONECT C12 3 C11 C13 H10 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 O3 CONECT C15 3 C10 C14 H12 CONECT O3 2 C14 C16 CONECT C16 4 O3 C17 H14 H13 CONECT C17 4 C16 H16 H17 H15 CONECT H1 1 C3 CONECT H2 1 N3 CONECT H4 1 N4 CONECT H3 1 N4 CONECT H5 1 N5 CONECT H6 1 N5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C15 CONECT H14 1 C16 CONECT H13 1 C16 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H15 1 C17 END HET 1YZ 42 HETNAM 1YZ 4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyraz HETNAM 2 1YZ ole-3-carboxamide FORMUL 1YZ C17 H17 N5 O3 RESIDUE 1Z0 77 CONECT N 3 C3 C1 H CONECT C3 4 N C C' H3 CONECT C 3 C3 O N1 CONECT O 1 C CONECT C' 4 C3 C1' H'C1 H'C2 CONECT C1' 3 C' C2' C6' CONECT C2' 3 C1' C3' H2' CONECT C6' 3 C1' C5' H6' CONECT C3' 3 C2' C4' H3' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C1 4 N H1C1 H1C2 H1C3 CONECT N1 3 C CA CD CONECT CA 4 N1 C2 CB HA CONECT C2 3 CA O1 N2 CONECT O1 1 C2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C2 CA1 H1 CONECT CA1 4 N2 CB1 C4 HA1 CONECT CB1 4 CA1 CG1 HB1 HB21 CONECT CG1 4 CB1 CD1 HG1 HG21 CONECT CD1 4 CG1 NE HD1 HD21 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ HH11 CONECT NH2 3 CZ HH21 HH22 CONECT N5 2 C5 C61 CONECT S5 2 C5 C62 CONECT C5 3 N5 S5 C4 CONECT C61 3 N5 C62 C66 CONECT C62 3 S5 C61 C63 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 C11 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT C11 3 C64 O11 O2 CONECT O11 1 C11 CONECT O2 2 C11 HO21 CONECT O3 1 C4 CONECT C4 3 CA1 C5 O3 CONECT H 1 N CONECT H3 1 C3 CONECT H'C1 1 C' CONECT H'C2 1 C' CONECT H2' 1 C2' CONECT H6' 1 C6' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H1C3 1 C1 CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HB21 1 CB1 CONECT HG1 1 CG1 CONECT HG21 1 CG1 CONECT HD1 1 CD1 CONECT HD21 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H63 1 C63 CONECT H65 1 C65 CONECT H66 1 C66 CONECT HO21 1 O2 END HET 1Z0 77 HETSYN 1Z0 RWJ-51438 HETNAM 1Z0 N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6 HETNAM 2 1Z0 -carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolin HETNAM 3 1Z0 amide FORMUL 1Z0 C29 H35 N7 O5 S RESIDUE 1Z1 104 CONECT N 3 CA C HN1 CONECT CA 4 N CB HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG11 HG12 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD1 HD2 HD3 CONECT N1 3 CA1 C1 HN11 CONECT CA1 4 N1 CB1 CH HA CONECT CB1 4 CA1 CG HB1 HB2 CONECT CG 4 CB1 CD11 CD2 HG CONECT CD11 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT CH 4 CA1 OH CM HC CONECT OH 2 CH HH CONECT CM 4 CH C HM1 HM2 CONECT C 3 N CM O CONECT O 1 C CONECT N2 3 CA2 C3 H CONECT CA2 4 N2 C1 CB2 HA3 CONECT C1 3 N1 CA2 O1 CONECT O1 1 C1 CONECT CB2 4 CA2 CG3 HB21 HB3 CONECT CG3 4 CB2 CD HG2 HG3 CONECT CD 4 CG3 CE HD24 HD31 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 3 CE C2 HZ1 CONECT C2 3 NZ S N3 CONECT S 1 C2 CONECT N3 3 C2 CM1 HN CONECT CM1 4 N3 HM11 HM21 HM3 CONECT N4 3 CA3 S1 H1 CONECT CA3 4 N4 C3 CB3 HA4 CONECT C3 3 N2 CA3 O2 CONECT O2 1 C3 CONECT CB3 4 CA3 CG4 HB22 HB31 CONECT CG4 3 CB3 CD12 CD21 CONECT CD12 3 CG4 CE1 HD14 CONECT CD21 3 CG4 CE2 HD25 CONECT CE1 3 CD12 CZ HE1 CONECT CE2 3 CD21 CZ HE21 CONECT CZ 3 CE1 CE2 HZ CONECT S1 4 N4 O11 O21 N5 CONECT O11 1 S1 CONECT O21 1 S1 CONECT N5 3 S1 C11 C21 CONECT C11 4 N5 H11 H12 H13 CONECT C21 4 N5 H21 H22 H23 CONECT HN1 1 N CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD1 1 CD1 CONECT HD2 1 CD1 CONECT HD3 1 CD1 CONECT HN11 1 N1 CONECT HA 1 CA1 CONECT HB1 1 CB1 CONECT HB2 1 CB1 CONECT HG 1 CG CONECT HD11 1 CD11 CONECT HD12 1 CD11 CONECT HD13 1 CD11 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HC 1 CH CONECT HH 1 OH CONECT HM1 1 CM CONECT HM2 1 CM CONECT H 1 N2 CONECT HA3 1 CA2 CONECT HB21 1 CB2 CONECT HG2 1 CG3 CONECT HG3 1 CG3 CONECT HD24 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HN 1 N3 CONECT HM11 1 CM1 CONECT HM21 1 CM1 CONECT HM3 1 CM1 CONECT H1 1 N4 CONECT HA4 1 CA3 CONECT HB22 1 CB3 CONECT HB31 1 CB3 CONECT HD14 1 CD12 CONECT HD25 1 CD21 CONECT HE1 1 CE1 CONECT HE21 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H23 1 C21 CONECT HB3 1 CB2 CONECT HD31 1 CD END HET 1Z1 104 HETNAM 1Z1 N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydro HETNAM 2 1Z1 xy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-o HETNAM 3 1Z1 xobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide FORMUL 1Z1 C32 H57 N7 O6 S2 RESIDUE 1Z6 22 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 C7 N3 CONECT N4 3 C6 N3 H4 CONECT C6 3 N4 C7 H5 CONECT C7 3 C2 C6 C8 CONECT C8 3 C7 C14 C9 CONECT C10 3 C11 C9 H6 CONECT C11 3 C10 C13 F12 CONECT C13 3 C11 C14 H7 CONECT C14 3 C8 C13 H8 CONECT N3 2 C2 N4 CONECT C9 3 C8 C10 H9 CONECT F12 1 C11 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C9 END HET 1Z6 22 HETNAM 1Z6 4-(4-fluorophenyl)-3-methyl-1H-pyrazole FORMUL 1Z6 C10 H9 F1 N2 RESIDUE 1Z7 92 CONECT CA 4 CB C HA1 HA2 CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT C 3 CA O N CONECT O 1 C CONECT N 3 C CA1 H CONECT CA1 4 N C1 CB1 HA CONECT C1 3 CA1 O1 N1 CONECT O1 1 C1 CONECT CB1 4 CA1 CG11 CG21 HB1 CONECT CG11 4 CB1 HG14 HG15 HG16 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT N1 3 C1 CA2 H1 CONECT CA2 4 N1 C2 CB2 HA3 CONECT C2 3 CA2 O2 N2 CONECT O2 1 C2 CONECT CB2 4 CA2 CG12 CG22 HB2 CONECT CG12 4 CB2 HG17 HG18 HG19 CONECT CG22 4 CB2 HG27 HG28 HG29 CONECT CA3 4 CB3 N2 P HA4 CONECT CB3 4 CA3 CG HB11 HB21 CONECT CG 4 CB3 CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT N2 3 C2 CA3 HN1 CONECT P 4 CA3 O11 O21 OP CONECT O11 1 P CONECT O21 2 P HO2 CONECT CA4 4 CB4 C3 OP HA5 CONECT CB4 4 CA4 CG3 HB12 HB22 CONECT CG3 3 CB4 CD11 CD21 CONECT CD11 3 CG3 CE1 HD1 CONECT CD21 3 CG3 CE2 HD2 CONECT CE1 3 CD11 CZ HE1 CONECT CE2 3 CD21 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C3 3 CA4 OS O3 CONECT CS 4 OS HS1 HS2 HS3 CONECT OP 2 P CA4 CONECT OS 2 C3 CS CONECT O3 1 C3 CONECT HA1 1 CA CONECT HA2 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H 1 N CONECT HA 1 CA1 CONECT HB1 1 CB1 CONECT HG14 1 CG11 CONECT HG15 1 CG11 CONECT HG16 1 CG11 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB2 1 CB2 CONECT HG17 1 CG12 CONECT HG18 1 CG12 CONECT HG19 1 CG12 CONECT HG27 1 CG22 CONECT HG28 1 CG22 CONECT HG29 1 CG22 CONECT HA4 1 CA3 CONECT HB11 1 CB3 CONECT HB21 1 CB3 CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HN1 1 N2 CONECT HO2 1 O21 CONECT HA5 1 CA4 CONECT HB12 1 CB4 CONECT HB22 1 CB4 CONECT HD1 1 CD11 CONECT HD2 1 CD21 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HS1 1 CS CONECT HS2 1 CS CONECT HS3 1 CS END HET 1Z7 92 HETSYN 1Z7 IVA-VAL-VAL-LP(0)FOMe HETNAM 1Z7 N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-ben HETNAM 2 1Z7 zyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methyl HETNAM 3 1Z7 butyl}-L- valinamide FORMUL 1Z7 C30 H50 N3 O8 P1 RESIDUE 1Z8 22 CONECT C2 4 C5 F1 F3 F4 CONECT C5 3 C2 C10 N6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H18 CONECT C13 3 C12 C14 H19 CONECT C14 3 C13 C15 H20 CONECT C15 3 C14 C16 H21 CONECT C16 3 C11 C15 H22 CONECT F1 1 C2 CONECT F3 1 C2 CONECT F4 1 C2 CONECT N6 2 C5 N7 CONECT N7 3 N6 C9 H8 CONECT C9 3 C10 N7 H17 CONECT H18 1 C12 CONECT H19 1 C13 CONECT H20 1 C14 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H8 1 N7 CONECT H17 1 C9 END HET 1Z8 22 HETNAM 1Z8 4-phenyl-3-(trifluoromethyl)-1H-pyrazole FORMUL 1Z8 C10 H7 F3 N2 RESIDUE 1ZB 32 CONECT N 3 CA H H2 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O N1 CONECT O 1 C CONECT N1 3 C CA1 H1 CONECT CA1 4 N1 C1 CB HA CONECT C1 3 CA1 O1 C2 CONECT O1 1 C1 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT C2 3 C1 N3 H11 CONECT N3 2 C2 N4 CONECT N4 1 N3 CONECT H 1 N CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT H1 1 N1 CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT H11 1 C2 END HET 1ZB 32 HETNAM 1ZB N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glyc HETNAM 2 1ZB inamide FORMUL 1ZB C12 H14 N4 O2 RESIDUE 1ZC 25 CONECT C1 4 O2 H18 H17 H19 CONECT C3 3 C8 O2 C4 CONECT C5 3 C6 C4 H21 CONECT C6 3 C5 C7 H22 CONECT C7 3 C6 C8 C9 CONECT C8 3 C3 C7 H23 CONECT C11 3 C15 C9 N12 CONECT C15 3 C11 N14 N16 CONECT O2 2 C1 C3 CONECT C4 3 C3 C5 H20 CONECT C9 3 C7 C11 O10 CONECT O10 1 C9 CONECT N12 2 C11 O13 CONECT O13 2 N12 N14 CONECT N14 2 C15 O13 CONECT N16 3 C15 H25 H24 CONECT H18 1 C1 CONECT H17 1 C1 CONECT H19 1 C1 CONECT H21 1 C5 CONECT H22 1 C6 CONECT H23 1 C8 CONECT H20 1 C4 CONECT H25 1 N16 CONECT H24 1 N16 END HET 1ZC 25 HETNAM 1ZC (4-azanyl-1,2,5-oxadiazol-3-yl)-(3-methoxyphenyl)methan HETNAM 2 1ZC one FORMUL 1ZC C10 H9 N3 O3 RESIDUE 1ZD 122 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 N1 CONECT O1 1 C1 CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C1 CA1 H4 CONECT CA1 4 N1 C2 CB1 HA1 CONECT C2 3 CA1 O2 N2 CONECT O2 1 C2 CONECT CB1 4 CA1 CG1 CG21 HB1 CONECT CG1 4 CB1 CD1 HG12 HG13 CONECT CG21 4 CB1 HG24 HG25 HG26 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT N2 3 C2 CA2 H5 CONECT CA2 4 N2 C3 CB2 HA2 CONECT C3 4 CA2 N3 HC31 HC32 CONECT CB2 4 CA2 CG HB2 HB3 CONECT CG 4 CB2 CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT N3 3 C3 CA3 H6 CONECT CA3 4 N3 C4 CB3 HA3 CONECT C4 3 CA3 O3 N4 CONECT O3 1 C4 CONECT CB3 4 CA3 CG3 HB21 HB31 CONECT CG3 4 CB3 CD2 HG27 HG31 CONECT CD2 4 CG3 CE1 HD21 HD31 CONECT CE1 4 CD2 HE11 HE21 HE31 CONECT N4 3 C4 CA4 H7 CONECT CA4 4 N4 C5 CB4 HA4 CONECT C5 3 CA4 O4 N5 CONECT O4 1 C5 CONECT CB4 4 CA4 CG4 HB22 HB32 CONECT CG4 4 CB4 CD3 HG28 HG32 CONECT CD3 3 CG4 OE1 NE2 CONECT OE1 1 CD3 CONECT NE2 3 CD3 HE22 HE23 CONECT N5 3 C5 CA5 H8 CONECT CA5 4 N5 C6 CB5 HA5 CONECT C6 3 CA5 O5 N6 CONECT O5 1 C6 CONECT CB5 4 CA5 CG5 HB23 HB33 CONECT CG5 4 CB5 CD4 HG29 HG33 CONECT CD4 4 CG5 NE HD22 HD32 CONECT NE 3 CD4 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT N6 3 C6 HN1 HN2 CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H4 1 N1 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT H5 1 N2 CONECT HA2 1 CA2 CONECT HB2 1 CB2 CONECT HB3 1 CB2 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HC31 1 C3 CONECT HC32 1 C3 CONECT H6 1 N3 CONECT HA3 1 CA3 CONECT HB21 1 CB3 CONECT HB31 1 CB3 CONECT HG27 1 CG3 CONECT HG31 1 CG3 CONECT HD21 1 CD2 CONECT HD31 1 CD2 CONECT HE11 1 CE1 CONECT HE21 1 CE1 CONECT HE31 1 CE1 CONECT H7 1 N4 CONECT HA4 1 CA4 CONECT HB22 1 CB4 CONECT HB32 1 CB4 CONECT HG28 1 CG4 CONECT HG32 1 CG4 CONECT HE22 1 NE2 CONECT HE23 1 NE2 CONECT H8 1 N5 CONECT HA5 1 CA5 CONECT HB23 1 CB5 CONECT HB33 1 CB5 CONECT HG29 1 CG5 CONECT HG33 1 CG5 CONECT HD22 1 CD4 CONECT HD32 1 CD4 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HN1 1 N6 CONECT HN2 1 N6 END HET 1ZD 122 HETSYN 1ZD Peptide Inhibitor p2/NC HETNAM 1ZD N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl HETNAM 2 1ZD }-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L HETNAM 3 1ZD -ornithinamide FORMUL 1ZD C35 H68 N11 O8 1+ RESIDUE 1ZG 66 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 3 C3 O3 N CONECT O3 1 C4 CONECT N 3 C4 CA H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C5 CB1 HA1 CONECT C5 3 CA1 O4 N2 CONECT O4 1 C5 CONECT CB1 4 CA1 CG HB2 HB3 CONECT CG 4 CB1 CD HG2 HG3 CONECT CD 4 N1 CG HD2 HD3 CONECT N2 3 C5 CA2 HN2 CONECT CA2 4 N2 P CB2 HA2 CONECT P 4 CA2 O1P O2P OGG CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT CB2 4 CA2 CG3 HB1 HB21 CONECT CG3 3 CB2 CD1 CD2 CONECT CD1 3 CG3 CE1 HD1 CONECT CD2 3 CG3 CE2 HD21 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OGG 2 P H1 CONECT HO2 1 O2 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HA1 1 CA1 CONECT HB2 1 CB1 CONECT HB3 1 CB1 CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT H1 1 OGG CONECT HOP2 1 O2P CONECT HB1 1 CB2 CONECT HB21 1 CB2 CONECT HD1 1 CD1 CONECT HD21 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 1ZG 66 HETNAM 1ZG N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(o HETNAM 2 1ZG xido)phosphanyl]-2-phenylethyl}-L-prolinamide FORMUL 1ZG C22 H32 N3 O8 P RESIDUE 1ZK 121 CONECT C 3 CA O N CONECT CA 4 C O1 HA1 HA2 CONECT C1 3 C2 C1A O1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C4A H4 CONECT C4A 3 C4 C5 C1A CONECT C5 3 C4A C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C1A H8 CONECT C1A 3 C1 C4A C8 CONECT O 1 C CONECT O1 2 CA C1 CONECT N 3 C CA1 H CONECT CA1 4 N C9 CB HA CONECT C9 3 CA1 O2 N1 CONECT O2 1 C9 CONECT CB 4 CA1 CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT N1 3 C9 CA2 H1 CONECT CA2 4 N1 CB1 CH HA3 CONECT CB1 4 CA2 CG1 HB21 HB31 CONECT CG1 4 CB1 CD1 CD21 HG CONECT CD1 4 CG1 CE11 HD12 HD13 CONECT CD21 4 CG1 CE2 HD23 HD22 CONECT CE11 4 CD1 CZ HE12 HE13 CONECT CE2 4 CD21 CZ HE23 HE22 CONECT CZ 4 CE11 CE2 HZ2 HZ3 CONECT CH 4 CA2 OH CB11 HH CONECT OH 2 CH HO CONECT CB11 4 CH CA' OB1 HB1 CONECT CA' 4 CB11 CB' CC HA' CONECT CB' 4 CA' CG11 CG2 HB' CONECT CG11 4 CB' HG11 HG12 HG13 CONECT CG2 4 CB' HG21 HG22 HG23 CONECT OB1 2 CB11 HOB1 CONECT CC 3 CA' O3 N2 CONECT O3 1 CC CONECT N2 3 CC CA3 H9 CONECT CA3 4 N2 CD CB2 HA4 CONECT CD 3 CA3 O4 N3 CONECT O4 1 CD CONECT CB2 4 CA3 CG12 CG21 HB CONECT CG12 4 CB2 CD11 HG14 HG15 CONECT CG21 4 CB2 HG24 HG25 HG26 CONECT CD11 4 CG12 HD11 HD14 HD15 CONECT N3 3 CD CM HN1 CONECT CM 4 N3 C21 HM1 HM2 CONECT C21 3 CM C31 N11 CONECT C31 3 C21 C41 H31 CONECT C41 3 C31 C51 H41 CONECT C51 3 C41 C61 H51 CONECT C61 3 C51 N11 H61 CONECT N11 2 C21 C61 CONECT HA1 1 CA CONECT HA2 1 CA CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H 1 N CONECT HA 1 CA1 CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT H1 1 N1 CONECT HA3 1 CA2 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG 1 CG1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD23 1 CD21 CONECT HD22 1 CD21 CONECT HE12 1 CE11 CONECT HE13 1 CE11 CONECT HE23 1 CE2 CONECT HE22 1 CE2 CONECT HZ2 1 CZ CONECT HZ3 1 CZ CONECT HH 1 CH CONECT HO 1 OH CONECT HB1 1 CB11 CONECT HA' 1 CA' CONECT HB' 1 CB' CONECT HG11 1 CG11 CONECT HG12 1 CG11 CONECT HG13 1 CG11 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HOB1 1 OB1 CONECT H9 1 N2 CONECT HA4 1 CA3 CONECT HB 1 CB2 CONECT HG14 1 CG12 CONECT HG15 1 CG12 CONECT HG24 1 CG21 CONECT HG25 1 CG21 CONECT HG26 1 CG21 CONECT HD11 1 CD11 CONECT HD14 1 CD11 CONECT HD15 1 CD11 CONECT HN1 1 N3 CONECT HM1 1 CM CONECT HM2 1 CM CONECT H31 1 C31 CONECT H41 1 C41 CONECT H51 1 C51 CONECT H61 1 C61 END HET 1ZK 121 HETSYN 1ZK U75875 HETNAM 1ZK 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihy HETNAM 2 1ZK droxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmet HETNAM 3 1ZK hyl)carba moyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphth HETNAM 4 1ZK alen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-i HETNAM 5 1ZK um FORMUL 1ZK C45 H62 N7 O7 1+ RESIDUE 1ZN 53 CONECT C1 4 O1 H1 H29 H3 CONECT O1 2 C1 C2 CONECT C2 4 O1 C3 C10 H4 CONECT C3 4 C2 C4 H5 H6 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H7 CONECT C6 3 C5 C7 H8 CONECT C7 3 C6 C8 H9 CONECT C8 3 C7 C9 H10 CONECT C9 3 C4 C8 H11 CONECT C10 4 C2 C11 C12 H12 CONECT C11 4 C10 H13 H14 H15 CONECT C12 3 C10 C13 H16 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H17 H18 H19 CONECT C15 3 C13 C16 H20 CONECT C16 3 C15 CA H21 CONECT CA 4 C16 N C18 HA CONECT N 3 CA H H2 CONECT C18 4 CA C19 C H25 CONECT C19 4 C18 H26 H27 H28 CONECT C 3 C18 OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT H1 1 C1 CONECT H29 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C5 CONECT H8 1 C6 CONECT H9 1 C7 CONECT H10 1 C8 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C11 CONECT H16 1 C12 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C14 CONECT H20 1 C15 CONECT H21 1 C16 CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H25 1 C18 CONECT H26 1 C19 CONECT H27 1 C19 CONECT H28 1 C19 CONECT HXT 1 OXT END HET 1ZN 53 HETNAM 1ZN (2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-1 HETNAM 2 1ZN 0-phenyldeca-4,6-dienoic acid FORMUL 1ZN C20 H29 N O3 RESIDUE 1ZQ 33 CONECT O01 2 C02 H12 CONECT C02 3 O01 C03 N22 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C13 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 F11 C12 CONECT F11 1 C10 CONECT C12 3 C10 C13 H6 CONECT C13 3 C07 C12 H7 CONECT C14 3 C06 C15 N22 CONECT C15 3 C14 C16 C21 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C17 F19 C20 CONECT F19 1 C18 CONECT C20 3 C18 C21 H10 CONECT C21 3 C15 C20 H11 CONECT N22 2 C02 C14 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 O01 END HET 1ZQ 33 HETNAM 1ZQ 5,6-bis(4-fluorophenyl)pyridine-2,3-diol FORMUL 1ZQ C17 H11 F2 N1 O2 RESIDUE 1ZT 19 CONECT C 3 O CH3 N CONECT O 1 C CONECT CH3 4 C H1 H2 H3 CONECT N 3 C CA H CONECT CA 4 N C1 CB HA CONECT C1 3 CA O1 OXT CONECT O1 1 C1 CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C1 HXT CONECT H1 1 CH3 CONECT H2 1 CH3 CONECT H3 1 CH3 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET 1ZT 19 HETNAM 1ZT N-acetyl-L-cysteine FORMUL 1ZT C5 H9 N1 O3 S1 RESIDUE 1ZV 92 CONECT N 3 CA C81 H CONECT CA 4 N C CB HA CONECT C 3 CA O N1 CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB C1 HG2 HG3 CONECT C1 3 CG C2 C6 CONECT C2 3 C1 C3 HC2 CONECT C6 3 C1 C5 H6 CONECT C3 3 C2 C4 H3 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT N1 3 C CA1 CD CONECT CA1 4 N1 C7 CB1 HA1 CONECT C7 3 CA1 O1 N2 CONECT O1 1 C7 CONECT CB1 4 CA1 CG1 HB21 HB31 CONECT CG1 4 CB1 CD HG21 HG31 CONECT CD 4 N1 CG1 HD2 HD3 CONECT N2 3 C7 CA2 H1 CONECT CA2 4 N2 C8 CB2 HA2 CONECT C8 3 CA2 O2 C9 CONECT O2 1 C8 CONECT CB2 4 CA2 CG2 HB22 HB32 CONECT CG2 4 CB2 CD1 HG22 HG32 CONECT CD1 4 CG2 NE HD21 HD31 CONECT NE 3 CD1 CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT C9 4 C8 O3 N3 H11 CONECT O3 2 C9 HO CONECT N3 3 C9 C11 HN CONECT C11 4 N3 C21 H111 H12 CONECT C21 4 C11 C31 H21 H22 CONECT C31 4 C21 C41 H31 H32 CONECT C41 4 C31 C51 H41 H42 CONECT C51 4 C41 C61 H51 H52 CONECT C61 4 C51 C71 H61 H62 CONECT C71 4 C61 C81 H71 H72 CONECT C81 4 N C71 O8 H81 CONECT O8 2 C81 HO8 CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HC2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HA1 1 CA1 CONECT HB21 1 CB1 CONECT HB31 1 CB1 CONECT HG21 1 CG1 CONECT HG31 1 CG1 CONECT HD2 1 CD CONECT HD3 1 CD CONECT H1 1 N2 CONECT HA2 1 CA2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 CONECT HG22 1 CG2 CONECT HG32 1 CG2 CONECT HD21 1 CD1 CONECT HD31 1 CD1 CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT H11 1 C9 CONECT HO 1 O3 CONECT HN 1 N3 CONECT H111 1 C11 CONECT H12 1 C11 CONECT H21 1 C21 CONECT H22 1 C21 CONECT H31 1 C31 CONECT H32 1 C31 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H51 1 C51 CONECT H52 1 C51 CONECT H61 1 C61 CONECT H62 1 C61 CONECT H71 1 C71 CONECT H72 1 C71 CONECT H81 1 C81 CONECT HO8 1 O8 END HET 1ZV 92 HETNAM 1ZV amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-tr HETNAM 2 1ZV ioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4 HETNAM 3 1ZV ,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methanim HETNAM 4 1ZV inium FORMUL 1ZV C30 H50 N7 O5 RESIDUE 1ZW 20 CONECT CAK 3 SAC NAJ H1 CONECT SAC 1 CAK CONECT NAJ 3 CAK CAI H2 CONECT CAI 4 NAJ CAM H3 H4 CONECT CAM 3 CAI CAG CAH CONECT CAG 3 CAM CAE H5 CONECT CAE 3 CAG CAL H6 CONECT CAL 3 CAE CAD CAF CONECT CAD 2 CAL NAB CONECT NAB 1 CAD CONECT CAF 3 CAL CAH H7 CONECT CAH 3 CAM CAF H8 CONECT H1 1 CAK CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAG CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAH CONECT H2 1 NAJ END HET 1ZW 20 HETNAM 1ZW N-[(4-cyanophenyl)methyl]methanethioamide FORMUL 1ZW C9 H8 N2 S1 RESIDUE 1ZZ 72 CONECT P 4 O2 O3 O4 O5 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 C17 C18 C20 CONECT O1 1 C12 CONECT C2 4 C1 C3 H2 H2A CONECT N2 2 C18 C19 CONECT O2 2 P C12 CONECT C3 4 C2 C4 H3 H3A CONECT N3 2 C20 C21 CONECT O3 1 P CONECT C4 4 C3 C5 H4 H4A CONECT N4 2 C21 C22 CONECT O4 2 P HO4 CONECT C5 4 C4 C6 H5 H5A CONECT N5 3 C22 HN5 HN5A CONECT O5 2 P C13 CONECT C6 4 C5 C7 H6 H34 CONECT O6 2 C14 C17 CONECT C7 4 C6 C8 H7 H36 CONECT O7 2 C16 HO7 CONECT C8 4 C7 C9 H8 H8A CONECT O8 2 C15 HO8 CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 3 O1 O2 C11 CONECT C13 4 O5 C14 H13 H13A CONECT C14 4 O6 C13 C15 H14 CONECT C15 4 O8 C14 C16 H15 CONECT C16 4 O7 C15 C17 H16 CONECT C17 4 N1 O6 C16 H17 CONECT C18 3 N1 N2 H18 CONECT C19 3 N2 C20 C22 CONECT C20 3 N1 N3 C19 CONECT C21 3 N3 N4 H21 CONECT C22 3 N4 N5 C19 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT HN5 1 N5 CONECT HN5A 1 N5 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT HO8 1 O8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H6 1 C6 CONECT H34 1 C6 CONECT H7 1 C7 CONECT H36 1 C7 END HET 1ZZ 72 HETNAM 1ZZ 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine FORMUL 1ZZ C22 H36 N5 O8 P1 RESIDUE 200 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 CL CONECT CL 1 CZ CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 END HET 200 23 HETNAM 200 4-CHLORO-L-PHENYLALANINE FORMUL 200 C9 H10 Cl N O2 RESIDUE 201 39 CONECT C4 3 C2 C6 C5 CONECT C2 3 C4 C3 H2 CONECT C3 3 C2 C1 C23 CONECT C1 3 C3 C7 H1 CONECT C7 3 C1 C6 C11 CONECT C6 3 C4 C7 H6 CONECT C23 3 C3 C8 C9 CONECT C8 3 C23 C12 H8 CONECT C12 3 C8 C16 H12 CONECT C16 3 C12 C13 C17 CONECT C13 3 C16 C9 H13 CONECT C9 3 C23 C13 H9 CONECT C17 3 C16 C19 C18 CONECT C19 3 C17 C22 H19 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C17 C20 H18 CONECT C5 3 C4 O1 O2 CONECT C11 3 C7 O3 N1 CONECT O3 1 C11 CONECT N1 3 C11 HN11 HN12 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT HO1 1 O1 END HET 201 39 HETSYN 201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC AC HETSYN 2 201 ID HETNAM 201 3-AMIDO-5-BIPHENYL-BENZOIC ACID FORMUL 201 C20 H15 N1 O3 RESIDUE 202 5 CONECT BR 3 O1 O2 O3 CONECT O1 2 BR H1 CONECT O2 1 BR CONECT O3 1 BR CONECT H1 1 O1 END HET 202 5 HETNAM 202 BROMIC ACID FORMUL 202 Br H O3 RESIDUE 203 16 CONECT O19 1 C18 CONECT C18 3 O19 N17 C13 CONECT N17 3 C18 S16 H17 CONECT C13 3 C18 C14 N12 CONECT C14 3 C13 N15 N10 CONECT N15 3 C14 S16 H15 CONECT S16 4 N17 N15 O20 O21 CONECT O20 1 S16 CONECT O21 1 S16 CONECT N10 2 C14 C11 CONECT C11 3 N10 N12 H11 CONECT N12 3 C13 C11 H12 CONECT H17 1 N17 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H12 1 N12 END HET 203 16 HETNAM 203 1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2, HETNAM 2 203 2-DIOXIDE FORMUL 203 C4 H4 N4 O3 S1 RESIDUE 204 22 CONECT C1 4 C2 H11 H12 H13A CONECT C2 4 C1 O3 H21 H22 CONECT O3 2 C2 C4 CONECT C4 3 O3 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 C7 C12 CONECT C7 3 C6 N8 H7 CONECT N8 2 C7 C9 CONECT C9 3 N8 N10 N11 CONECT N10 3 C9 H101 H102 CONECT N11 2 C9 C12 CONECT C12 3 C6 N11 O13 CONECT O13 2 C12 H13 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H7 1 C7 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H13 1 O13 END HET 204 22 HETNAM 204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL EST HETNAM 2 204 ER FORMUL 204 C7 H9 N3 O3 RESIDUE 205 27 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N17 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 C18 CONECT C4 3 C5 C3 H4 CONECT C3 3 C2 C4 O17 CONECT C11 3 C10 C12 CL17 CONECT C10 3 C11 C8 C15 CONECT C8 3 C10 O17 N17 CONECT C12 3 C11 C13 H12 CONECT C14 3 C13 C15 H14 CONECT C13 3 C12 C14 H13 CONECT C15 3 C10 C14 CL16 CONECT C18 3 C5 O19 O20 CONECT O19 2 C18 H19 CONECT O20 1 C18 CONECT O17 2 C3 C8 CONECT N17 2 C2 C8 CONECT CL16 1 C15 CONECT CL17 1 C11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H19 1 O19 END HET 205 27 HETNAM 205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACI HETNAM 2 205 D FORMUL 205 C14 H7 Cl2 N1 O3 RESIDUE 207 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 H9C1 H9C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 H2N1 H2N2 CONECT C10 4 C9 C11 C15 H10 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C10 C14 H151 H152 CONECT H3 1 C3 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H8 1 C8 CONECT H9 1 N9 CONECT H2N1 1 N2 CONECT H2N2 1 N2 CONECT H10 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 END HET 207 36 HETNAM 207 1-AMINO-6-CYCLOHEX-3-ENYLMETHYLOXYPURINE FORMUL 207 C13 H18 N4 O1 RESIDUE 208 54 CONECT C30 4 C28 H301 H302 H303 CONECT C28 4 C30 O25 H281 H282 CONECT O25 2 C28 C15 CONECT C15 4 O25 C13 C19 H15 CONECT C13 3 C15 O22 O20 CONECT O22 2 C13 HO22 CONECT O20 1 C13 CONECT C19 4 C15 C18 H191 H192 CONECT C18 3 C19 C21 C17 CONECT C21 3 C18 C14 H21 CONECT C17 3 C18 C11 H17 CONECT C11 3 C17 C12 C8 CONECT C12 3 C11 C10 H12 CONECT C10 3 C12 N4 H10 CONECT C8 3 C11 C14 N4 CONECT C14 3 C21 C8 H14 CONECT N4 3 C10 C8 C9 CONECT C9 4 N4 C3 H91 H92 CONECT C3 3 C9 C7 N2 CONECT C7 3 C3 C26 O5 CONECT C26 4 C7 H261 H262 H263 CONECT O5 2 C7 C1 CONECT N2 2 C3 C1 CONECT C1 3 O5 N2 C6 CONECT C6 3 C1 C16 C24 CONECT C16 3 C6 CL23 C27 CONECT CL23 1 C16 CONECT C27 3 C16 C31 H27 CONECT C31 3 C27 C29 H31 CONECT C29 3 C31 C24 H29 CONECT C24 3 C6 C29 H24 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H15 1 C15 CONECT HO22 1 O22 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H29 1 C29 CONECT H24 1 C24 END HET 208 54 HETNAM 208 (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL HETNAM 2 208 ]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID FORMUL 208 C24 H23 Cl1 N2 O4 RESIDUE 209 23 CONECT N1 3 C2 C6 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 C4 N7 CONECT C4 3 C3 N5 N9 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 2 C3 C8 CONECT C8 3 N7 N9 N10 CONECT N9 3 C4 C8 HN9 CONECT N10 3 C8 H101 H102 CONECT C11 4 N5 H111 H112 H113 CONECT C15 4 N1 H151 H152 H153 CONECT O19 1 C6 CONECT O20 1 C2 CONECT HN9 1 N9 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 209 23 HETNAM 209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE FORMUL 209 C7 H9 N5 O2 RESIDUE 20A 53 CONECT O14 1 C8 CONECT C8 3 O14 N5 C3 CONECT N5 3 C8 C18 HN5 CONECT C18 4 N5 C22 H18 H18A CONECT C22 3 C18 C24 C25 CONECT C24 3 C22 C26 H24 CONECT C26 3 C24 C4 H26 CONECT C4 3 C26 C27 H4 CONECT C27 3 C4 C25 H27 CONECT C25 3 C22 C27 H25 CONECT C3 3 C8 C7 C1 CONECT C7 3 C3 N11 H7 CONECT N11 2 C7 C13 CONECT C13 3 N11 N10 C2 CONECT N10 3 C13 C17 N12 CONECT C17 4 N10 C21 H17 H17A CONECT C21 4 C17 H21 H21A H21B CONECT N12 2 N10 C6 CONECT C2 3 C13 C6 C1 CONECT C6 3 N12 C2 H6 CONECT C1 3 C3 C2 N4 CONECT N4 3 C1 C9 HN4 CONECT C9 4 N4 C15 C16 H9 CONECT C15 4 C9 C19 H15 H15A CONECT C19 4 C15 O23 H19 H19A CONECT O23 2 C19 C20 CONECT C20 4 O23 C16 H20 H20A CONECT C16 4 C9 C20 H16 H16A CONECT HN5 1 N5 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H4 1 C4 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H6 1 C6 CONECT HN4 1 N4 CONECT H9 1 C9 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H16 1 C16 CONECT H16A 1 C16 END HET 20A 53 HETSYN 20A N-benzyl-1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-p HETSYN 2 20A yrazolo[3,4-b]pyridine-5-carboxamide HETNAM 20A 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylami HETNAM 2 20A no)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide FORMUL 20A C21 H25 N5 O2 RESIDUE 20B 28 CONECT CAM 3 CAL CAK H1 CONECT CAL 3 CAM OAR CAP CONECT OAR 2 CAL H2 CONECT CAP 3 CAL CAO H3 CONECT CAO 3 CAP CAN H4 CONECT CAN 3 CAO CAK H5 CONECT CAK 3 CAM CAN CAI CONECT CAI 3 CAK OAJ CAH CONECT OAJ 2 CAI CAF CONECT CAF 3 OAJ CAA CAE CONECT CAA 3 CAF CAB H6 CONECT CAB 3 CAA CAC H7 CONECT CAC 3 CAB CAD H8 CONECT CAD 3 CAC CAE H9 CONECT CAE 3 CAF CAD CAG CONECT CAG 3 CAE OAQ CAH CONECT OAQ 1 CAG CONECT CAH 3 CAI CAG H10 CONECT H1 1 CAM CONECT H2 1 OAR CONECT H3 1 CAP CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAD CONECT H10 1 CAH END HET 20B 28 HETSYN 20B 3'-hydroxyflavone HETNAM 20B 2-(3-hydroxyphenyl)-4H-chromen-4-one FORMUL 20B C15 H10 O3 RESIDUE 20C 33 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 C9 CONECT C7 3 C5 N8 O12 CONECT N8 3 C7 C9 C10 CONECT C9 3 C6 N8 O11 CONECT C10 3 N8 C14 C18 CONECT O11 1 C9 CONECT O12 1 C7 CONECT C13 4 C1 H13 H13A H13B CONECT C14 3 C10 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C20 CONECT C17 3 C16 C18 O19 CONECT C18 3 C10 C17 H18 CONECT O19 2 C17 HO19 CONECT C20 3 C16 O21 O22 CONECT O21 1 C20 CONECT O22 2 C20 HO22 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H18 1 C18 CONECT HO19 1 O19 CONECT HO22 1 O22 END HET 20C 33 HETSYN 20C 2-hydroxy-4-(4-methyl-1,3-dioxo-2,3-dihydro-1H- isoindo HETSYN 2 20C l-2-yl)benzoic acid HETNAM 20C 2-hydroxy-4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol HETNAM 2 20C -2-yl)benzoic acid FORMUL 20C C16 H11 N1 O5 RESIDUE 20D 27 CONECT CAJ 3 CAG CAI H1 CONECT CAG 3 CAJ OAK CAF CONECT OAK 1 CAG CONECT CAF 3 CAG CAA CAE CONECT CAA 3 CAF CAB H2 CONECT CAB 3 CAA CAC H3 CONECT CAC 3 CAB CAD H4 CONECT CAD 3 CAC CAE H5 CONECT CAE 3 CAF CAD OAH CONECT OAH 2 CAE CAI CONECT CAI 3 CAJ OAH CAL CONECT CAL 3 CAI CAM CAQ CONECT CAM 3 CAL CAN H6 CONECT CAN 3 CAM CAO H7 CONECT CAO 3 CAN FAR CAP CONECT FAR 1 CAO CONECT CAP 3 CAO CAQ H8 CONECT CAQ 3 CAL CAP H9 CONECT H1 1 CAJ CONECT H2 1 CAA CONECT H3 1 CAB CONECT H4 1 CAC CONECT H5 1 CAD CONECT H6 1 CAM CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAQ END HET 20D 27 HETSYN 20D 4'-fluoroflavone HETNAM 20D 2-(4-fluorophenyl)-4H-chromen-4-one FORMUL 20D C15 H9 F1 O2 RESIDUE 20E 78 CONECT C19 4 C10 H191 H192 H193 CONECT C10 4 C19 C1 C5 C9 CONECT C1 4 C10 C2 H11 H12 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C10 C4 C6 H5 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C10 C8 C11 H9 CONECT C11 4 C9 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C18 C14 C17 CONECT C18 4 C13 H181 H182 H183 CONECT C14 4 C8 C13 O14 C15 CONECT O14 2 C14 HO14 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 O20 C21 C22 CONECT O20 2 C20 HO20 CONECT C21 4 C20 H211 H212 H213 CONECT C22 4 C20 O22 C23 H22 CONECT O22 2 C22 HO22 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 H241 H242 CONECT C25 4 C24 C26 C27 O25 CONECT C26 4 C25 H261 H262 H263 CONECT C27 4 C25 H271 H272 H273 CONECT O25 2 C25 HO25 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HO14 1 O14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H17 1 C17 CONECT HO20 1 O20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H22 1 C22 CONECT HO22 1 O22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT HO25 1 O25 END HET 20E 78 HETSYN 20E 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-e HETSYN 2 20E n-6- one HETNAM 20E (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxychol HETNAM 2 20E est-7-en-6-one FORMUL 20E C27 H44 O7 RESIDUE 20F 38 CONECT O01 1 C02 CONECT C02 3 O01 C03 N26 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C14 CONECT C07 3 C06 C08 C12 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 F13 CONECT C11 3 C10 C12 H5 CONECT C12 3 C07 C11 H6 CONECT F13 1 C10 CONECT C14 3 C06 C15 N26 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H7 CONECT C17 3 C16 C18 H8 CONECT C18 3 C17 C19 C21 CONECT C19 3 C18 C20 H9 CONECT C20 3 C15 C19 H10 CONECT C21 3 C18 N22 N25 CONECT N22 3 C21 N23 H11 CONECT N23 2 N22 N24 CONECT N24 2 N23 N25 CONECT N25 2 C21 N24 CONECT N26 3 C02 C14 H12 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 N22 CONECT H12 1 N26 END HET 20F 38 HETNAM 20F 5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phe HETNAM 2 20F nyl]pyridin-2(1H)-one FORMUL 20F C18 H12 F1 N5 O2 RESIDUE 20G 47 CONECT CL1 1 C02 CONECT CL2 1 C04 CONECT C02 3 CL1 C03 C25 CONECT C03 3 C02 C04 H03 CONECT C04 3 CL2 C03 C06 CONECT C06 3 C04 O07 C24 CONECT O07 2 C06 C08 CONECT C08 4 O07 C09 H08 H08A CONECT C09 3 C08 N10 O23 CONECT N10 3 C09 C11 C22 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 C21 H13 CONECT N14 3 C13 C15 HN14 CONECT C15 3 N14 C16 O20 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 S19 H18 H18A CONECT S19 2 C18 HS19 CONECT O20 1 C15 CONECT C21 4 C13 C22 H21 H21A CONECT C22 4 N10 C21 H22 H22A CONECT O23 1 C09 CONECT C24 3 C06 C25 H24 CONECT C25 3 C02 C24 H25 CONECT H11 1 C11 CONECT H21 1 C21 CONECT H11A 1 C11 CONECT H21A 1 C21 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H12A 1 C12 CONECT H22A 1 C22 CONECT H03 1 C03 CONECT H13 1 C13 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H08 1 C08 CONECT H18 1 C18 CONECT H08A 1 C08 CONECT H18A 1 C18 CONECT HS19 1 S19 END HET 20G 47 HETNAM 20G N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sul HETNAM 2 20G fanylbutanamide FORMUL 20G C17 H22 Cl2 N2 O3 S RESIDUE 20H 44 CONECT CL1 1 C02 CONECT CL2 1 C22 CONECT C02 3 CL1 C03 C24 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 H04 CONECT C05 3 C04 O06 C22 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H07 H07A CONECT C08 3 C07 N09 O21 CONECT N09 3 C08 C10 C20 CONECT C10 4 N09 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 C19 H12 CONECT C13 3 C12 N14 O18 CONECT N14 3 C13 C15 HN14 CONECT C15 4 N14 C16 H15 H15A CONECT C16 4 C15 S17 H16 H16A CONECT S17 2 C16 HS17 CONECT O18 1 C13 CONECT C19 4 C12 C20 H19 H19A CONECT C20 4 N09 C19 H20 H20A CONECT O21 1 C08 CONECT C22 3 CL2 C05 C24 CONECT C24 3 C02 C22 H24 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H10A 1 C10 CONECT H20A 1 C20 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H03 1 C03 CONECT H04 1 C04 CONECT HN14 1 N14 CONECT H24 1 C24 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H07 1 C07 CONECT H07A 1 C07 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HS17 1 S17 END HET 20H 44 HETNAM 20H 1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)pipe HETNAM 2 20H ridine-4-carboxamide FORMUL 20H C16 H20 Cl2 N2 O3 S RESIDUE 20J 21 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 N3 N13 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 CL1 CONECT C8 3 C7 C9 H6 CONECT C9 3 C4 C8 S10 CONECT S10 4 C9 O11 O12 N13 CONECT O11 1 S10 CONECT O12 1 S10 CONECT N13 3 C2 S10 H7 CONECT CL1 1 C7 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C8 CONECT H7 1 N13 END HET 20J 21 HETNAM 20J 7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide FORMUL 20J C8 H7 Cl1 N2 O2 S1 RESIDUE 20K 42 CONECT S 2 C2 C5 CONECT CL 1 C16 CONECT C1 4 C2 H1 H1A H1B CONECT N1 2 C2 C3 CONECT C2 3 S C1 N1 CONECT N2 2 C8 C9 CONECT C3 3 N1 C4 C5 CONECT N3 3 C9 C10 HN3 CONECT C4 4 C3 H4 H4A H4B CONECT N4 3 C13 C14 C15 CONECT C5 3 S C3 C6 CONECT N5 2 C6 C9 CONECT C6 3 C5 N5 C7 CONECT C7 3 C6 C8 H7 CONECT C8 3 N2 C7 H8 CONECT C9 3 N2 N3 N5 CONECT C10 3 N3 C11 C17 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 N4 C12 C16 CONECT C14 4 N4 H14 H14A H14B CONECT C15 4 N4 H15 H15A H15B CONECT C16 3 CL C13 C17 CONECT C17 3 C10 C16 H17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H17 1 C17 END HET 20K 42 HETNAM 20K 2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimid HETNAM 2 20K in-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine FORMUL 20K C17 H18 Cl1 N5 S1 RESIDUE 20L 29 CONECT N13 4 C15 H19 H29 H39 CONECT C15 4 N13 C23 H51 H52 CONECT C22 3 C21 C17 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O10 CONECT C18 3 C19 C17 H18 CONECT C17 3 C22 C18 H17 CONECT C23 3 C15 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 O10 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT O10 2 C19 C26 CONECT H19 1 N13 CONECT H29 1 N13 CONECT H39 1 N13 CONECT H21 1 C21 CONECT H25 1 C25 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H20 1 C20 CONECT H51 1 C15 CONECT H52 1 C15 END HET 20L 29 HETNAM 20L (4-phenoxyphenyl)methylazanium FORMUL 20L C13 H14 N1 O1 1+ RESIDUE 20M 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 S21 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 4 C6 N8 H5 H6 CONECT N8 3 C7 C9 H7 CONECT C9 3 N8 N10 N20 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 C16 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 N14 H9 CONECT N14 2 C13 C15 CONECT C15 3 N14 C16 H10 CONECT C16 3 C11 C15 S17 CONECT S17 4 C16 O18 O19 N20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT N20 3 C9 S17 H11 CONECT S21 4 C3 O22 O23 N24 CONECT O22 1 S21 CONECT O23 1 S21 CONECT N24 3 S21 C25 C29 CONECT C25 4 N24 C26 H12 H13 CONECT C26 4 C25 C27 H14 H15 CONECT C27 4 C26 C28 N30 H16 CONECT C28 4 C27 C29 H17 H18 CONECT C29 4 N24 C28 H19 H20 CONECT N30 3 C27 C31 C34 CONECT C31 4 N30 C32 H22 H23 CONECT C32 4 C31 C33 H24 H25 CONECT C33 4 C32 C34 H26 H27 CONECT C34 4 N30 C33 H28 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N8 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 N20 CONECT H12 1 C25 CONECT H13 1 C25 CONECT H14 1 C26 CONECT H15 1 C26 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C33 CONECT H27 1 C33 CONECT H28 1 C34 CONECT H29 1 C34 END HET 20M 62 HETNAM 20M N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzy HETNAM 2 20M l)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxid HETNAM 3 20M e FORMUL 20M C22 H28 N6 O4 S2 RESIDUE 20N 30 CONECT C1 4 C2 H1 H2 H3 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C7 C9 N11 CONECT C9 3 C8 C10 H7 CONECT C10 3 C5 C9 H8 CONECT N11 3 C8 C12 H9 CONECT C12 3 N11 O13 C14 CONECT O13 1 C12 CONECT C14 4 C12 C15 C16 H10 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C14 C15 H13 H14 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N4 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 N11 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 END HET 20N 30 HETNAM 20N N-[4-(acetylamino)phenyl]cyclopropanecarboxamide FORMUL 20N C12 H14 N2 O2 RESIDUE 20O 45 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT S7 4 C4 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 N16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT N16 3 C13 C17 H10 CONECT C17 3 N16 O18 C19 CONECT O18 1 C17 CONECT C19 4 C17 C20 C21 H11 CONECT C20 4 C19 C21 H12 H13 CONECT C21 4 C19 C20 C22 H14 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 N26 H17 CONECT N26 2 C25 C27 CONECT C27 3 C22 N26 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 N16 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C27 END HET 20O 45 HETNAM 20O (1S,2S)-N-[4-(phenylsulfonyl)phenyl]-2-(pyridin-3-yl)cy HETNAM 2 20O clopropanecarboxamide FORMUL 20O C21 H18 N2 O3 S1 RESIDUE 20P 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 4 C4 C9 C10 H6 CONECT C9 4 C7 C10 H7 H8 CONECT C10 4 C7 C9 C12 H9 CONECT C12 3 C10 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C15 H10 CONECT C15 3 N14 C16 C20 CONECT C16 3 C15 C17 H11 CONECT C17 3 C16 N18 H12 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H13 CONECT C20 3 C15 C19 H14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 N14 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C19 CONECT H14 1 C20 END HET 20P 32 HETNAM 20P (1S,2S)-2-phenyl-N-(pyridin-4-yl)cyclopropanecarboxamid HETNAM 2 20P e FORMUL 20P C15 H14 N2 O1 RESIDUE 20Q 50 CONECT C9 3 C8 N1 C7 CONECT C2 3 C3 N1 O2 CONECT C3 4 C2 C8 C10 C31 CONECT C8 3 C9 C3 C4 CONECT N1 3 C9 C2 H1 CONECT C7 3 C9 C6 H2 CONECT C4 3 C8 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C7 C5 CL6 CONECT C13 3 CL1 C12 C14 CONECT CL1 1 C13 CONECT C12 3 C13 C11 H5 CONECT C11 3 C12 C10 C16 CONECT C10 4 C3 C11 H6 H7 CONECT C31 4 C3 C32 C36 H8 CONECT C16 3 C11 C15 H9 CONECT C15 3 C16 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C32 4 C31 N33 H12 H13 CONECT N33 3 C32 C34 C33 CONECT C34 4 N33 C35 H14 H15 CONECT C35 4 C34 C36 H16 H17 CONECT C36 4 C31 C35 H18 H19 CONECT O2 1 C2 CONECT CL6 1 C6 CONECT C33 3 N33 O33 C37 CONECT O33 1 C33 CONECT C37 4 C33 H20 H21 H22 CONECT H1 1 N1 CONECT H2 1 C7 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C12 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C31 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 C32 CONECT H13 1 C32 CONECT H14 1 C34 CONECT H15 1 C34 CONECT H16 1 C35 CONECT H17 1 C35 CONECT H18 1 C36 CONECT H19 1 C36 CONECT H20 1 C37 CONECT H21 1 C37 CONECT H22 1 C37 END HET 20Q 50 HETNAM 20Q (3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlo HETNAM 2 20Q robenzyl)-1,3-dihydro-2H-indol-2-one FORMUL 20Q C22 H22 Cl2 N2 O2 RESIDUE 20R 44 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT S7 4 C4 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H8 CONECT C15 3 C10 C14 H9 CONECT C16 4 C13 N17 H10 H11 CONECT N17 3 C16 C18 H12 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C29 CONECT C21 3 C20 C22 H13 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 N24 H14 CONECT N24 3 C23 N25 H15 CONECT N25 2 N24 C27 CONECT C27 3 C22 N25 N28 CONECT N28 2 C27 C29 CONECT C29 3 C20 N28 H16 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 N17 CONECT H13 1 C21 CONECT H14 1 C23 CONECT H15 1 N24 CONECT H16 1 C29 END HET 20R 44 HETNAM 20R N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine HETNAM 2 20R -5-carboxamide FORMUL 20R C20 H16 N4 O3 S1 RESIDUE 20S 68 CONECT C4 3 C7 O17 O7 CONECT C7 4 C4 C8 H72 H71 CONECT C8 4 C7 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 4 C9 C11 H102 H101 CONECT C11 4 C10 C12 H11 H4 CONECT C12 4 C11 C31 H5 H12 CONECT C21 4 C24 O15 O6 H21 CONECT C24 4 C21 C27 O9 H24 CONECT C27 4 C24 C16 O11 H27 CONECT C16 4 C27 C29 O13 H16 CONECT C29 4 C16 O15 C32 H29 CONECT O9 2 C24 HO9 CONECT O11 2 C27 HO11 CONECT O13 2 C16 HO13 CONECT O15 2 C21 C29 CONECT C32 4 C29 O17 H321 H322 CONECT O17 2 C4 C32 CONECT C31 4 C12 H311 H312 H313 CONECT O7 1 C4 CONECT C18 4 C13 O3 H181 H182 CONECT C13 4 C18 C3 O6 O2 CONECT C3 4 C13 C2 O5 H3 CONECT C2 4 C3 C1 O4 H2 CONECT C1 4 C2 C17 O2 H1 CONECT C17 4 C1 O1 H171 H172 CONECT O3 2 C18 HO3 CONECT O6 2 C21 C13 CONECT O5 2 C3 HO5 CONECT O4 2 C2 HO4 CONECT O2 2 C13 C1 CONECT O1 2 C17 HO1 CONECT H72 1 C7 CONECT H71 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H102 1 C10 CONECT H5 1 C12 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H16 1 C16 CONECT H29 1 C29 CONECT HO9 1 O9 CONECT HO11 1 O11 CONECT HO13 1 O13 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H101 1 C10 CONECT H11 1 C11 CONECT H4 1 C11 CONECT H12 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H171 1 C17 CONECT H172 1 C17 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO4 1 O4 CONECT HO1 1 O1 END HET 20S 68 HETNAM 20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANO HETNAM 2 20S SIDE FORMUL 20S C20 H36 O12 RESIDUE 20T 69 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C46 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 S7 CONECT C6 3 C1 C5 H4 CONECT S7 4 C5 O8 O9 C10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT C10 3 S7 C11 C15 CONECT C11 3 C10 C12 H5 CONECT C12 3 C11 C13 H6 CONECT C13 3 C12 C14 C16 CONECT C14 3 C13 C15 H7 CONECT C15 3 C10 C14 H8 CONECT C16 4 C13 N17 H9 H10 CONECT N17 3 C16 C18 H11 CONECT C18 3 N17 O19 C20 CONECT O19 1 C18 CONECT C20 3 C18 C21 C28 CONECT C21 3 C20 C22 H12 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N24 H13 CONECT N24 2 C23 N25 CONECT N25 3 N24 C26 C29 CONECT C26 3 C22 N25 N27 CONECT N27 2 C26 C28 CONECT C28 3 C20 N27 H14 CONECT C29 4 N25 C31 O37 H15 CONECT C31 4 C29 C33 O45 H16 CONECT C33 4 C31 C35 O44 H17 CONECT C35 4 C33 O37 C38 H18 CONECT O37 2 C29 C35 CONECT C38 4 C35 O39 H19 H20 CONECT O39 2 C38 P40 CONECT P40 4 O39 O41 O42 O43 CONECT O41 2 P40 H21 CONECT O42 2 P40 H22 CONECT O43 1 P40 CONECT O44 2 C33 H23 CONECT O45 2 C31 H24 CONECT C46 4 C3 F47 F48 F49 CONECT F47 1 C46 CONECT F48 1 C46 CONECT F49 1 C46 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 N17 CONECT H12 1 C21 CONECT H13 1 C23 CONECT H14 1 C28 CONECT H15 1 C29 CONECT H16 1 C31 CONECT H17 1 C33 CONECT H18 1 C35 CONECT H19 1 C38 CONECT H20 1 C38 CONECT H21 1 O41 CONECT H22 1 O42 CONECT H23 1 O44 CONECT H24 1 O45 END HET 20T 69 HETNAM 20T 1-(5-O-phosphono-beta-D-ribofuranosyl)-N-(4-{[3-(triflu HETNAM 2 20T oromethyl)phenyl]sulfonyl}benzyl)-1H-pyrazolo[3,4-b]pyr HETNAM 3 20T idine-5-carboxamide FORMUL 20T C26 H24 F3 N4 O10 P1 S1 RESIDUE 20U 69 CONECT N1 3 C9 C2 H1 CONECT C9 3 N1 C7 C8 CONECT C7 3 C9 C6 H2 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C2 3 N1 O2 C3 CONECT O2 1 C2 CONECT C3 4 C2 C11 C14 C8 CONECT C11 4 C3 C21 N12 H3 CONECT C21 4 C11 C22 H4 H5 CONECT C22 4 C21 C25 C24 C23 CONECT C25 4 C22 H6 H7 H8 CONECT C24 4 C22 H9 H10 H11 CONECT C23 4 C22 H12 H13 H14 CONECT N12 3 C11 C13 H15 CONECT C14 4 C3 C31 C13 H17 CONECT C31 3 C14 C36 C32 CONECT C36 3 C31 C35 H18 CONECT C35 3 C36 C34 H19 CONECT C34 3 C35 C33 H20 CONECT C32 3 C31 F1 C33 CONECT F1 1 C32 CONECT C33 3 C34 C32 CL2 CONECT CL2 1 C33 CONECT C13 4 N12 C14 C41 H21 CONECT C41 3 C13 N42 O41 CONECT N42 3 C41 C43 H22 CONECT C43 3 N42 C48 C44 CONECT C48 3 C43 C47 H23 CONECT C44 3 C43 C45 H24 CONECT C45 3 C44 C46 H25 CONECT C46 3 C45 C51 C47 CONECT C51 3 C46 O51 N51 CONECT O51 1 C51 CONECT N51 3 C51 H26 H27 CONECT C47 3 C48 C46 H28 CONECT O41 1 C41 CONECT C8 3 C9 C3 C4 CONECT C4 3 C8 C5 H29 CONECT C5 3 C6 C4 H30 CONECT H1 1 N1 CONECT H2 1 C7 CONECT H3 1 C11 CONECT H4 1 C21 CONECT H5 1 C21 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C24 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 N12 CONECT H17 1 C14 CONECT H18 1 C36 CONECT H19 1 C35 CONECT H20 1 C34 CONECT H21 1 C13 CONECT H22 1 N42 CONECT H23 1 C48 CONECT H24 1 C44 CONECT H25 1 C45 CONECT H26 1 N51 CONECT H27 1 N51 CONECT H28 1 C47 CONECT H29 1 C4 CONECT H30 1 C5 END HET 20U 69 HETNAM 20U (2'S,3R,4'S,5'R)-N-(4-carbamoylphenyl)-6-chloro-4'-(3-c HETNAM 2 20U hloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2 HETNAM 3 20U -dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide FORMUL 20U C30 H29 Cl2 F1 N4 O3 RESIDUE 20V 54 CONECT OAK 2 PBK H1 CONECT PBK 4 OAK OAL OAC OAX CONECT OAL 1 PBK CONECT OAC 2 PBK H2 CONECT OAX 2 PBK CAT CONECT CAT 4 OAX CBE H3 H4 CONECT CBE 3 CAT CBC CBD CONECT CBC 3 CBE CAO CBA CONECT CAO 3 CBC OAB H5 CONECT OAB 1 CAO CONECT CBA 3 CBC OAH CAY CONECT OAH 2 CBA H6 CONECT CAY 3 CBA CAA NAW CONECT CAA 4 CAY H7 H8 H9 CONECT NAW 2 CAY CBD CONECT CBD 3 CBE NAW NAV CONECT NAV 2 CBD NAU CONECT NAU 2 NAV CAZ CONECT CAZ 3 NAU CAR CAP CONECT CAR 3 CAZ CBH H10 CONECT CBH 3 CAR CBG CBI CONECT CBG 3 CBH SBM CAQ CONECT SBM 4 CBG OAN OAG OAF CONECT OAN 2 SBM H14 CONECT OAG 1 SBM CONECT OAF 1 SBM CONECT CAQ 3 CBG CBB H11 CONECT CBB 3 CAQ NBJ CAS CONECT NBJ 3 CBB OAJ OAI CONECT OAJ 1 NBJ CONECT OAI 1 NBJ CONECT CAS 3 CBB CBI H12 CONECT CBI 3 CBH CAS CBF CONECT CBF 3 CBI SBL CAP CONECT SBL 4 CBF OAM OAE OAD CONECT OAM 1 SBL CONECT OAE 2 SBL H15 CONECT OAD 1 SBL CONECT CAP 3 CAZ CBF H13 CONECT H1 1 OAK CONECT H2 1 OAC CONECT H3 1 CAT CONECT H4 1 CAT CONECT H5 1 CAO CONECT H6 1 OAH CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAR CONECT H11 1 CAQ CONECT H12 1 CAS CONECT H13 1 CAP CONECT H14 1 OAN CONECT H15 1 OAE END HET 20V 54 HETSYN 20V PPNDS; Pyridoxal-5'-phosphate-6-(2'-naphthylazo-6'-nitr HETSYN 2 20V o-4',8'-disulfonic acid) HETNAM 20V 3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)me HETNAM 2 20V thyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disu HETNAM 3 20V lfonic acid FORMUL 20V C18 H15 N4 O14 P1 S2 RESIDUE 20W 70 CONECT C2 3 C3 N1 O2 CONECT C3 4 C2 C7 C11 C14 CONECT C5 3 C6 CL1 S4 CONECT C6 3 C5 C8 H1 CONECT C7 3 C3 C8 S4 CONECT C8 3 C6 C7 N1 CONECT C11 4 C3 C21 N12 H2 CONECT C13 4 C14 N12 C41 H3 CONECT C14 4 C3 C13 C31 H4 CONECT C21 4 C11 C22 H5 H6 CONECT C22 4 C21 C23 C24 C25 CONECT C23 4 C22 H7 H8 H9 CONECT C24 4 C22 H10 H11 H12 CONECT C25 4 C22 H13 H14 H15 CONECT N1 3 C2 C8 H16 CONECT CL1 1 C5 CONECT O2 1 C2 CONECT N12 3 C11 C13 H17 CONECT C31 3 C14 C36 C32 CONECT C36 3 C31 C35 H19 CONECT C35 3 C36 C34 H20 CONECT C34 3 C35 C33 H21 CONECT C32 3 C31 F1 C33 CONECT F1 1 C32 CONECT C33 3 C34 C32 CL2 CONECT CL2 1 C33 CONECT C41 3 C13 N42 O41 CONECT N42 3 C41 C43 H22 CONECT C43 3 N42 C48 C44 CONECT C48 3 C43 C47 H23 CONECT C44 3 C43 O49 C45 CONECT O49 2 C44 C50 CONECT C50 4 O49 H24 H25 H26 CONECT C45 3 C44 C46 H27 CONECT C46 3 C45 C51 C47 CONECT C51 3 C46 O51 N51 CONECT O51 1 C51 CONECT N51 3 C51 H28 H29 CONECT C47 3 C48 C46 H30 CONECT O41 1 C41 CONECT S4 2 C5 C7 CONECT H1 1 C6 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C14 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 N1 CONECT H17 1 N12 CONECT H19 1 C36 CONECT H20 1 C35 CONECT H21 1 C34 CONECT H22 1 N42 CONECT H23 1 C48 CONECT H24 1 C50 CONECT H25 1 C50 CONECT H26 1 C50 CONECT H27 1 C45 CONECT H28 1 N51 CONECT H29 1 N51 CONECT H30 1 C47 END HET 20W 70 HETNAM 20W (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro HETNAM 2 20W -4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'- HETNAM 3 20W oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]py HETNAM 4 20W rrole]-5-carboxamide FORMUL 20W C29 H29 Cl2 F1 N4 O4 S1 RESIDUE 20X 42 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C12 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT N3 2 N2 C8 CONECT O6 2 C6 HO6 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O6 C5 H61 H62 CONECT O3 2 C3 HO3 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 F1 C11 C13 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 20X 42 HETSYN 20X 4-fluorobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemi HETSYN 2 20X carbazone; N-({(2E)-2-[(4-fluorophenyl)methylidene]hydr HETSYN 3 20X azino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[ HETSYN 4 20X (4-fluorophenyl)methylidene]hydrazino}carbonothioyl)-D- HETSYN 5 20X glucosylamine; N-({(2E)-2-[(4-fluorophenyl)methylidene] HETSYN 6 20X hydrazino}carbonothioyl)-glucosylamine HETNAM 20X N-({(2E)-2-[(4-fluorophenyl)methylidene]hydrazino}carbo HETNAM 2 20X nothioyl)-beta-D-glucopyranosylamine FORMUL 20X C14 H18 F1 N3 O5 S1 RESIDUE 20Y 42 CONECT C14 3 N13 C15 C19 CONECT C5 3 C6 C10 N4 CONECT C6 3 C5 C7 H1 CONECT C11 3 C8 O12 N13 CONECT C7 3 C6 C8 H2 CONECT C8 3 C11 C7 C9 CONECT C9 3 C8 C10 H3 CONECT C10 3 C5 C9 H4 CONECT C1 4 C2 H5 H6 H7 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C5 C2 H8 CONECT O12 1 C11 CONECT N13 3 C14 C11 H9 CONECT C15 3 C14 C16 H10 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C14 C18 N20 CONECT N20 3 C19 H13 H14 CONECT C21 3 C16 C22 S25 CONECT C22 3 C21 C23 H15 CONECT C23 3 C22 C24 H16 CONECT C24 3 C23 S25 H17 CONECT S25 2 C21 C24 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N4 CONECT H9 1 N13 CONECT H10 1 C15 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 N20 CONECT H14 1 N20 CONECT H15 1 C22 CONECT H16 1 C23 CONECT H17 1 C24 END HET 20Y 42 HETNAM 20Y 4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benz HETNAM 2 20Y amide FORMUL 20Y C19 H17 N3 O2 S1 RESIDUE 20Z 45 CONECT N01 2 C06 C07 CONECT N02 3 C07 C08 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S29 HN04 HN0B CONECT C05 3 C06 C09 S28 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S28 CONECT C08 3 N02 C16 C20 CONECT C09 3 C05 C10 O25 CONECT C10 3 C09 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C21 CONECT C14 3 C13 C15 C24 CONECT C15 3 C10 C14 H15 CONECT C16 3 C08 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 S29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C08 C19 H20 CONECT C21 3 C13 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C14 C23 H24 CONECT O25 1 C09 CONECT O26 1 S29 CONECT O27 1 S29 CONECT S28 2 C05 C07 CONECT S29 4 N04 C18 O26 O27 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 END HET 20Z 45 HETNAM 20Z 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-y HETNAM 2 20Z l]amino}benzenesulfonamide FORMUL 20Z C20 H16 N4 O3 S2 RESIDUE 210 24 CONECT P1 4 O2 O3 O5 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 P8 O14 C16 CONECT P8 4 C7 O9 O10 O12 CONECT O9 1 P8 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 N22 H191 H192 CONECT N22 3 C19 H221 H222 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 N22 CONECT H222 1 N22 END HET 210 24 HETSYN 210 (3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID HETNAM 210 PAMIDRONATE FORMUL 210 C3 H11 N1 O7 P2 RESIDUE 211 25 CONECT O1 2 C2 HO1 CONECT O2 2 C4 HO2 CONECT C1 4 C2 N1 H11 H12 CONECT C2 4 O1 C1 H21 H22 CONECT O3 2 C6 HO3 CONECT C3 4 C4 N1 H31 H32 CONECT C4 4 O2 C3 H41 H42 CONECT C5 4 C6 N1 H51 H52 CONECT C6 4 O3 C5 H61 H62 CONECT N1 3 C1 C3 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT HO3 1 O3 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 END HET 211 25 HETNAM 211 2,2',2''-NITRILOTRIETHANOL FORMUL 211 C6 H15 N1 O3 RESIDUE 212 27 CONECT O2 2 P1 HO2 CONECT C7 4 C16 P1 P8 O14 CONECT O3 2 P1 HO3 CONECT C16 4 C7 C19 H161 H162 CONECT C19 4 C16 C22 H191 H192 CONECT O5 1 P1 CONECT C22 4 C19 N25 H221 H222 CONECT P1 4 O2 C7 O3 O5 CONECT O9 1 P8 CONECT P8 4 C7 O9 O10 O12 CONECT O10 2 P8 HO10 CONECT O12 2 P8 HO12 CONECT O14 2 C7 HO14 CONECT N25 3 C22 H251 H252 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H221 1 C22 CONECT H222 1 C22 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT H251 1 N25 CONECT H252 1 N25 END HET 212 27 HETSYN 212 (4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID HETNAM 212 ALENDRONATE FORMUL 212 C4 H13 N1 O7 P2 RESIDUE 213 76 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C61 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 1 P55 CONECT O58 2 P55 H58 CONECT C61 3 C24 C62 C66 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 C64 P71 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C61 C65 H66 CONECT P71 4 C63 O72 O73 O74 CONECT O72 1 P71 CONECT O73 2 P71 H73 CONECT O74 2 P71 H74 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H58 1 O58 CONECT H62 1 C62 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H73 1 O73 CONECT H74 1 O74 END HET 213 76 HETNAM 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO( HETNAM 2 213 PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL- HETNAM 3 213 3-YLPHOSPHONIC ACID FORMUL 213 C34 H29 F2 N3 O6 P2 RESIDUE 214 84 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C30 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 C35 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C52 CONECT C15 3 C10 C14 H15 CONECT C20 3 C21 C25 H20 CONECT C21 3 C20 C22 C32 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C68 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 N31 C32 C35 CONECT N31 3 C30 C43 N47 CONECT C32 4 C21 C30 H321 H322 CONECT C35 4 C11 C30 H351 H352 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 N46 CONECT C43 3 N31 C42 C44 CONECT C44 3 C43 C45 H44 CONECT C45 3 C40 C44 H45 CONECT N46 2 C42 N47 CONECT N47 2 N31 N46 CONECT C52 4 C14 F53 F54 P55 CONECT F53 1 C52 CONECT F54 1 C52 CONECT P55 4 C52 O56 O57 O58 CONECT O56 2 P55 H56 CONECT O57 2 P55 H57 CONECT O58 1 P55 CONECT C61 3 C64 C68 H61 CONECT C62 3 C63 C67 H62 CONECT C71 4 C67 H711 H712 H713 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 N66 C70 CONECT N66 2 C65 C67 CONECT C67 3 C62 C71 N66 CONECT C68 3 C24 C61 C69 CONECT C69 3 C68 C70 H69 CONECT C70 3 C65 C69 P79 CONECT P79 4 C70 O80 O81 O82 CONECT O80 2 P79 H80 CONECT O81 2 P79 H81 CONECT O82 1 P79 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H61 1 C61 CONECT H62 1 C62 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H713 1 C71 CONECT H63 1 C63 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 END HET 214 84 HETNAM 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUOR HETNAM 2 214 O(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-MET HETNAM 3 214 HYLQUINOLIN-8-YLPHOSPHONIC ACID FORMUL 214 C38 H32 F2 N4 O6 P2 RESIDUE 215 61 CONECT C3 3 C8 C2 N4 CONECT C5 3 C6 N4 N1 CONECT C6 3 C5 C21 C17 CONECT C21 3 C6 C20 H21 CONECT C23 4 O22 C24 H231 H232 CONECT C31 4 C32 C30 H311 H312 CONECT C32 3 C31 N33 C28 CONECT O34 2 N33 H34 CONECT N33 2 C32 O34 CONECT C30 4 C31 C29 H301 H302 CONECT C29 3 C30 C9 C28 CONECT C9 3 C29 C8 H9 CONECT C28 3 C32 C29 C10 CONECT C10 3 C28 C11 H10 CONECT C11 3 C10 C8 H11 CONECT C8 3 C3 C9 C11 CONECT C2 3 C3 C7 N1 CONECT C7 3 C2 C16 C12 CONECT C16 3 C7 C15 H16 CONECT C15 3 C16 N14 H15 CONECT N14 2 C15 C13 CONECT C13 3 N14 C12 H13 CONECT C12 3 C7 C13 H12 CONECT N4 2 C3 C5 CONECT N1 3 C5 C2 HN1 CONECT C20 3 C21 C19 H20 CONECT C19 3 C20 C18 O22 CONECT C18 3 C19 C17 H18 CONECT C17 3 C6 C18 H17 CONECT O22 2 C23 C19 CONECT C24 4 C23 N25 H241 H242 CONECT N25 3 C24 C27 C26 CONECT C27 4 N25 H271 H272 H273 CONECT C26 4 N25 H261 H262 H263 CONECT H21 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H34 1 O34 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT HN1 1 N1 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 END HET 215 61 HETNAM 215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN HETNAM 2 215 -4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME FORMUL 215 C27 H27 N5 O2 RESIDUE 216 60 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT N2 3 C1 C3 C21 CONECT N7 3 C1 C6 C71 CONECT C1 3 O1 N2 N7 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 O4 C3 C5 H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 N7 C5 C61 H6 CONECT C21 4 N2 C22 H211 H212 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 H231 H232 CONECT C31 4 C3 C32 H311 H312 CONECT C32 3 C31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C61 4 C6 C62 H611 H612 CONECT C62 3 C61 C63 C67 CONECT C63 3 C62 C64 H63 CONECT C64 3 C63 C65 H64 CONECT C65 3 C64 C66 H65 CONECT C66 3 C65 C67 H66 CONECT C67 3 C62 C66 H67 CONECT C71 4 N7 C72 H711 H712 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 H731 H732 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H22 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H611 1 C61 CONECT H612 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT H711 1 C71 CONECT H712 1 C71 CONECT H72 1 C72 CONECT H731 1 C73 CONECT H732 1 C73 END HET 216 60 HETSYN 216 XK216 HETNAM 216 [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)- HETNAM 2 216 1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL 216 C25 H30 N2 O3 RESIDUE 217 20 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 H61 H62 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO2 1 O2 END HET 217 20 HETNAM 217 (2S)-HEX-5-ENE-1,2-DIOL FORMUL 217 C6 H12 O2 RESIDUE 218 38 CONECT CM2 4 C2A HM21 HM22 HM23 CONECT C2A 3 CM2 N1A N3A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 H7A1 H7A2 CONECT N3 3 C7A C2 C4 CONECT C2 3 N3 C1 H2 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 CM6 C4 CONECT CM6 4 C5 CM7 HM61 HM62 CONECT CM7 4 CM6 OM7 HM71 HM72 CONECT OM7 2 CM7 HOM7 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A H4A1 H4A2 CONECT N3A 2 C2A C4A CONECT HM21 1 CM2 CONECT HM22 1 CM2 CONECT HM23 1 CM2 CONECT H6A 1 C6A CONECT H7A1 1 C7A CONECT H7A2 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HM61 1 CM6 CONECT HM62 1 CM6 CONECT HM71 1 CM7 CONECT HM72 1 CM7 CONECT HOM7 1 OM7 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT H4A1 1 N4A CONECT H4A2 1 N4A END HET 218 38 HETNAM 218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXY HETNAM 2 218 ETHYL)-2-METHYLPYRIDINIUM FORMUL 218 C14 H19 N4 O1 1+ RESIDUE 219 39 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O17 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O19 CONECT O10 2 P9 C12 CONECT O11 2 P9 HO11 CONECT C12 4 O10 C21 H12 H12A CONECT O17 1 C7 CONECT O19 1 P9 CONECT C21 4 C12 C24 C28 H21 CONECT C24 4 C21 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 C27 H26 H26A CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C21 C27 H28 H28A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO11 1 O11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 END HET 219 39 HETSYN 219 PAS219 HETNAM 219 cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate FORMUL 219 C14 H19 O5 P RESIDUE 21A 38 CONECT O01 2 C02 H13 CONECT C02 3 O01 C03 N19 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H2 CONECT C05 3 C03 C06 H3 CONECT C06 3 C05 C07 C18 CONECT C07 3 C06 C08 C17 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C09 C11 C16 CONECT C11 3 C10 N12 N15 CONECT N12 3 C11 N13 H6 CONECT N13 2 N12 N14 CONECT N14 2 N13 N15 CONECT N15 2 C11 N14 CONECT C16 3 C10 C17 H7 CONECT C17 3 C07 C16 H8 CONECT C18 3 C06 N19 C20 CONECT N19 2 C02 C18 CONECT C20 3 C18 C21 C26 CONECT C21 3 C20 C22 H9 CONECT C22 3 C21 C23 H10 CONECT C23 3 C22 F24 C25 CONECT F24 1 C23 CONECT C25 3 C23 C26 H11 CONECT C26 3 C20 C25 H12 CONECT H2 1 O04 CONECT H3 1 C05 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H6 1 N12 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C21 CONECT H10 1 C22 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 O01 END HET 21A 38 HETNAM 21A 6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridi HETNAM 2 21A ne-2,3-diol FORMUL 21A C18 H12 F1 N5 O2 RESIDUE 21B 41 CONECT C16 4 N H1 H2 H3 CONECT N 3 C16 C15 H4 CONECT C15 4 N C14 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT C13 3 C14 C4 H10 CONECT C4 3 C13 C3 C5 CONECT C3 3 C4 C17 C2 CONECT C17 3 C3 C18 H11 CONECT C18 3 C17 C H12 CONECT C 3 C18 C1 H13 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H14 CONECT C9 3 C10 C8 H15 CONECT C8 3 C9 C7 H16 CONECT C7 3 C8 C6 H17 CONECT C6 3 C5 C7 C11 CONECT C11 4 C6 C12 H18 H19 CONECT C12 4 C11 C2 H20 H21 CONECT C2 3 C3 C12 C1 CONECT C1 3 C C2 H22 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 N CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C13 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C8 CONECT H17 1 C7 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C12 CONECT H22 1 C1 END HET 21B 41 HETSYN 21B 3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N HETSYN 2 21B -methylpropan-1-amine HETNAM 21B Nortriptyline FORMUL 21B C19 H21 N1 RESIDUE 21C 46 CONECT C13 4 C20 C12 N14 H131 CONECT C17 4 S15 C18 H171 H172 CONECT C20 4 C13 C21 H201 H202 CONECT C21 4 C20 N10 H211 H212 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C25 CONECT C03 3 C02 CL2 C05 CONECT CL2 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 N07 C23 CONECT N07 3 C06 C08 H071 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 N10 O22 CONECT N10 3 C21 C09 C11 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 S15 H141 CONECT S15 4 C17 N14 O16 O19 CONECT O16 1 S15 CONECT C18 4 C17 H182 H183 H2 CONECT O19 1 S15 CONECT O22 1 C09 CONECT C23 3 C06 O24 C25 CONECT O24 2 C23 H241 CONECT C25 3 C02 C23 H251 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H051 1 C05 CONECT H071 1 N07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H2 1 C18 CONECT H241 1 O24 CONECT H251 1 C25 END HET 21C 46 HETNAM 21C N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin- HETNAM 2 21C 4-yl}ethanesulfonamide FORMUL 21C C15 H21 Cl2 N3 O4 S RESIDUE 21D 26 CONECT OAE 2 SAQ H7 CONECT SAQ 4 OAE OAA OAB CAM CONECT OAA 1 SAQ CONECT OAB 1 SAQ CONECT CAM 3 SAQ CAI CAO CONECT CAI 3 CAM CAH H1 CONECT CAH 3 CAI CAL H2 CONECT CAL 3 CAH CAP H3 CONECT CAP 3 CAL CAO CAN CONECT CAO 3 CAM CAP CAK CONECT CAK 3 CAO CAG H4 CONECT CAG 3 CAK CAJ H5 CONECT CAJ 3 CAG CAN H6 CONECT CAN 3 CAP CAJ SAR CONECT SAR 4 CAN OAF OAD OAC CONECT OAF 1 SAR CONECT OAD 2 SAR H8 CONECT OAC 1 SAR CONECT H1 1 CAI CONECT H2 1 CAH CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 CAG CONECT H6 1 CAJ CONECT H7 1 OAE CONECT H8 1 OAD END HET 21D 26 HETNAM 21D naphthalene-1,5-disulfonic acid FORMUL 21D C10 H8 O6 S2 RESIDUE 21E 42 CONECT CAI 3 CAL CAQ H1 CONECT CAL 3 CAI CAT H2 CONECT CAT 3 CAL CAJ CAU CONECT CAJ 3 CAT CAG H3 CONECT CAG 3 CAJ CAH H4 CONECT CAH 3 CAG CAK H5 CONECT CAK 3 CAH CAU H6 CONECT CAU 3 CAT CAK NAM CONECT NAM 2 CAU CAQ CONECT CAQ 3 CAI NAM CAR CONECT CAR 3 CAQ NAN CAS CONECT NAN 2 CAR NAV CONECT NAV 3 NAN CAW CAP CONECT CAW 4 NAV CAB CAC CAA CONECT CAB 4 CAW H7 H8 H9 CONECT CAC 4 CAW H10 H11 H12 CONECT CAA 4 CAW H13 H14 H15 CONECT CAP 3 NAV NAE CAS CONECT NAE 3 CAP H16 H17 CONECT CAS 3 CAR CAP CAO CONECT CAO 3 CAS OAF NAD CONECT OAF 1 CAO CONECT NAD 3 CAO H18 H19 CONECT H1 1 CAI CONECT H2 1 CAL CONECT H3 1 CAJ CONECT H4 1 CAG CONECT H5 1 CAH CONECT H6 1 CAK CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAB CONECT H10 1 CAC CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CAA CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 NAE CONECT H17 1 NAE CONECT H18 1 NAD CONECT H19 1 NAD END HET 21E 42 HETNAM 21E 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-ca HETNAM 2 21E rboxamide FORMUL 21E C17 H19 N5 O1 RESIDUE 21F 49 CONECT C13 4 C20 C12 N14 H131 CONECT C17 4 C16 H171 H172 H1 CONECT C20 4 C13 C21 H201 H202 CONECT C21 4 C20 N10 H211 H212 CONECT C26 3 C02 C23 H261 CONECT CL1 1 C02 CONECT C02 3 C26 CL1 C03 CONECT C03 3 C02 I04 C05 CONECT I04 1 C03 CONECT C05 3 C03 C06 H051 CONECT C06 3 C05 N07 C23 CONECT N07 3 C06 C08 H071 CONECT C08 4 N07 C09 H081 H082 CONECT C09 3 C08 N10 O22 CONECT N10 3 C21 C09 C11 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C13 C11 H121 H122 CONECT N14 3 C13 S15 H141 CONECT S15 4 N14 C16 O18 O19 CONECT C16 4 C17 S15 H161 H162 CONECT O18 1 S15 CONECT O19 1 S15 CONECT O22 1 C09 CONECT C23 3 C26 C06 O24 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT H131 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H1 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H261 1 C26 CONECT H051 1 C05 CONECT H071 1 N07 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H141 1 N14 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 END HET 21F 49 HETNAM 21F N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperid HETNAM 2 21F in-4-yl}ethanesulfonamide FORMUL 21F C16 H23 Cl I N3 O4 S RESIDUE 21G 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F32 CONECT C3 3 C2 N4 H2 CONECT C5 3 C6 N4 N9 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT N4 2 C3 C5 CONECT C8 3 C7 N9 H3 CONECT N9 3 C5 C8 H4 CONECT C11 3 C7 N12 N16 CONECT N12 2 C11 C13 CONECT C13 3 N12 C14 H5 CONECT C14 3 C13 C15 F31 CONECT C15 3 C14 N16 N17 CONECT N16 2 C11 C15 CONECT N17 3 C15 C18 H6 CONECT C18 4 N17 C20 C25 H7 CONECT C20 4 C18 C22 C28 H8 CONECT C22 4 C20 C23 C27 H9 CONECT C23 4 C22 C24 H10 H11 CONECT C24 4 C23 C25 H12 H13 CONECT C25 4 C18 C24 C26 H14 CONECT C26 4 C25 C27 H15 H16 CONECT C27 4 C22 C26 H17 H18 CONECT C28 3 C20 O29 O30 CONECT O29 2 C28 H19 CONECT O30 1 C28 CONECT F31 1 C14 CONECT F32 1 C2 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 N9 CONECT H5 1 C13 CONECT H6 1 N17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C23 CONECT H11 1 C23 CONECT H12 1 C24 CONECT H13 1 C24 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 O29 END HET 21G 48 HETSYN 21G 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl) HETSYN 2 21G pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic HETSYN 3 21G acid; VX787; (2S,3S)-3-((5-fluoro-2-(5-fluoro-1H-pyrrol HETSYN 4 21G o[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)bicyclo[2.2.2 HETSYN 5 21G ]octane-2-carboxylic acid HETNAM 21G (2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b HETNAM 2 21G ]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane HETNAM 3 21G -2-carboxylic acid FORMUL 21G C20 H19 F2 N5 O2 RESIDUE 21H 11 CONECT C1 4 O1 O2 H1 H2 CONECT O1 2 C1 C6 CONECT O2 2 C1 H3 CONECT C6 4 O1 O7 H4 H5 CONECT O7 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 O2 CONECT H4 1 C6 CONECT H5 1 C6 CONECT H6 1 O7 END HET 21H 11 HETNAM 21H oxydimethanol FORMUL 21H C2 H6 O3 RESIDUE 21I 58 CONECT CAA 3 CAB CAF H1 CONECT CAB 3 CAA CAC H2 CONECT CAC 3 CAB CAD H3 CONECT CAD 3 CAC CAE CAG CONECT CAE 3 CAD CAF NAY CONECT CAF 3 CAA CAE H4 CONECT CAG 3 CAD CAX NAZ CONECT CAH 4 CAI CAK H5 H6 CONECT CAI 4 CAH CAJ H7 H8 CONECT CAJ 4 CAI CAK H9 H10 CONECT CAK 4 CAH CAJ NAN H11 CONECT CAO 3 CAP NAN H12 CONECT CAP 3 CAO CAQ NAL CONECT CAQ 4 CAP NAR H13 H14 CONECT CAT 3 CAV NAR OAS CONECT CAU 4 CBF H15 H16 H17 CONECT CAV 3 CAT CAW CBA CONECT CAW 3 CAV CAX H18 CONECT CAX 3 CAG CAW CBC CONECT CBA 3 CAV CBB H19 CONECT CBB 3 CBA CBC NBD CONECT CBC 3 CAX CBB H20 CONECT CBE 3 CBF NBD OBG CONECT CBF 4 CAU CBE H21 H22 CONECT NAL 2 CAP NAM CONECT NAM 2 NAL NAN CONECT NAN 3 CAK CAO NAM CONECT NAR 3 CAQ CAT H23 CONECT NAY 3 CAE NAZ H24 CONECT NAZ 2 CAG NAY CONECT NBD 3 CBB CBE H25 CONECT OAS 1 CAT CONECT OBG 1 CBE CONECT H1 1 CAA CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAK CONECT H12 1 CAO CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 CAU CONECT H16 1 CAU CONECT H17 1 CAU CONECT H18 1 CAW CONECT H19 1 CBA CONECT H20 1 CBC CONECT H21 1 CBF CONECT H22 1 CBF CONECT H23 1 NAR CONECT H24 1 NAY CONECT H25 1 NBD END HET 21I 58 HETNAM 21I ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H} HETNAM 2 21I -indazol-3-yl)-5-(propanoylamino)benzamide FORMUL 21I C24 H25 N7 O2 RESIDUE 21J 53 CONECT C13 3 C12 O14 C19 CONECT C15 4 C17 O14 C16 O18 CONECT C17 4 C15 H171 H172 H173 CONECT C21 3 C22 C19 H211 CONECT C22 3 C21 C11 CL2 CONECT C26 4 C04 C25 H261 H262 CONECT C28 4 C27 H282 H283 H1 CONECT O01 1 S02 CONECT S02 4 O01 N03 C27 O29 CONECT N03 3 S02 C04 H031 CONECT C04 4 C26 N03 C05 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C06 C08 C25 CONECT C08 3 N07 C09 O24 CONECT C09 4 C08 O10 H091 H092 CONECT O10 2 C09 C11 CONECT C11 3 C22 O10 C12 CONECT C12 3 C13 C11 O18 CONECT O14 2 C13 C15 CONECT C16 4 C15 H161 H162 H163 CONECT O18 2 C15 C12 CONECT C19 3 C13 C21 CL1 CONECT CL1 1 C19 CONECT CL2 1 C22 CONECT O24 1 C08 CONECT C25 4 C26 N07 H251 H252 CONECT C27 4 C28 S02 H271 H272 CONECT O29 1 S02 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H211 1 C21 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H1 1 C28 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H271 1 C27 CONECT H272 1 C27 END HET 21J 53 HETNAM 21J N-(1-{[(5,7-dichloro-2,2-dimethyl-1,3-benzodioxol-4-yl) HETNAM 2 21J oxy]acetyl}piperidin-4-yl)ethanesulfonamide FORMUL 21J C18 H24 Cl2 N2 O6 S RESIDUE 21K 45 CONECT C13 3 C12 C14 H131 CONECT C17 3 C11 C16 CL2 CONECT C20 4 C21 N07 H201 H202 CONECT C21 4 C20 C04 H211 H212 CONECT C22 4 S02 C23 H221 H222 CONECT O01 1 S02 CONECT S02 4 C22 O01 N03 O24 CONECT N03 3 S02 C04 H031 CONECT C04 4 C21 N03 C05 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C20 C06 C08 CONECT C08 3 N07 C09 O19 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 C11 H101 CONECT C11 3 C17 N10 C12 CONECT C12 3 C13 C11 H121 CONECT C14 3 C13 CL1 C16 CONECT CL1 1 C14 CONECT C16 3 C17 C14 H161 CONECT CL2 1 C17 CONECT O19 1 C08 CONECT C23 4 C22 H231 H232 H2 CONECT O24 1 S02 CONECT H131 1 C13 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H161 1 C16 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H2 1 C23 END HET 21K 45 HETNAM 21K N-{1-[N-(2,4-dichlorophenyl)glycyl]piperidin-4-yl}ethan HETNAM 2 21K esulfonamide FORMUL 21K C15 H21 Cl2 N3 O3 S RESIDUE 21L 71 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C4 H2 CONECT C3 3 C1 C8 H3 CONECT C4 3 C2 C9 H4 CONECT C5 3 C8 C12 H5 CONECT C6 3 C12 C13 H6 CONECT C7 3 C15 C16 H7 CONECT C8 3 C3 C5 C9 CONECT C9 3 C4 C8 C13 CONECT C10 3 C14 C15 C22 CONECT C11 3 C14 C16 C25 CONECT C12 3 C5 C6 C30 CONECT C13 3 C6 C9 C31 CONECT C14 3 C10 C11 O38 CONECT C15 3 C7 C10 O41 CONECT C16 3 C7 C11 O39 CONECT C17 3 C19 C20 H17 CONECT C18 3 C19 C21 C23 CONECT C19 3 C17 C18 O40 CONECT C20 3 C17 C25 O38 CONECT C21 3 C18 C25 O34 CONECT C22 3 C10 N33 O35 CONECT C23 3 C18 C26 O36 CONECT C24 3 C32 O37 O42 CONECT C25 4 C11 C20 C21 C27 CONECT C26 4 C23 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT C28 4 O41 H28 H28A H28B CONECT C29 4 O42 H29 H29A H29B CONECT C30 4 C12 C32 H30 H30A CONECT C31 4 C13 N33 H31 H31A CONECT C32 4 C24 C30 H32 H32A CONECT N33 3 C22 C31 HN33 CONECT O34 1 C21 CONECT O35 1 C22 CONECT O36 1 C23 CONECT O37 1 C24 CONECT O38 2 C14 C20 CONECT O39 2 C16 HO39 CONECT O40 2 C19 HO40 CONECT O41 2 C15 C28 CONECT O42 2 C24 C29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H17 1 C17 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT HN33 1 N33 CONECT HO39 1 O39 CONECT HO40 1 O40 END HET 21L 71 HETNAM 21L methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy- HETNAM 2 21L 9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carb HETNAM 3 21L onyl}amino)methyl]naphthalen-2-yl}propanoate FORMUL 21L C32 H29 N1 O9 RESIDUE 21M 44 CONECT CL1 1 C02 CONECT CL2 1 C22 CONECT C02 3 CL1 C03 C24 CONECT C03 3 C02 C04 H031 CONECT C04 3 C03 C05 H041 CONECT C05 3 C04 O06 C22 CONECT O06 2 C05 C07 CONECT C07 4 O06 C08 H072 H071 CONECT C08 3 C07 N09 O21 CONECT N09 3 C08 C10 C20 CONECT C10 4 N09 C11 H101 H102 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 N13 C19 H121 CONECT N13 3 C12 S14 H131 CONECT S14 4 N13 C15 O17 O18 CONECT C15 4 S14 C16 H151 H152 CONECT C16 4 C15 H162 H161 H1 CONECT O17 1 S14 CONECT O18 1 S14 CONECT C19 4 C12 C20 H192 H191 CONECT C20 4 N09 C19 H202 H201 CONECT O21 1 C08 CONECT C22 3 CL2 C05 C24 CONECT C24 3 C02 C22 H241 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H072 1 C07 CONECT H071 1 C07 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H131 1 N13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H1 1 C16 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H202 1 C20 CONECT H201 1 C20 CONECT H241 1 C24 END HET 21M 44 HETNAM 21M N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}ethane HETNAM 2 21M sulfonamide FORMUL 21M C15 H20 Cl2 N2 O4 S RESIDUE 21N 45 CONECT C1 4 N1 C2 O5 H1 CONECT F1 1 C15 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT C2 4 C1 O2 C3 H2 CONECT F2 1 C15 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT F3 1 C15 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H6 H6A CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C15 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT C15 4 F1 F2 F3 C12 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 END HET 21N 45 HETSYN 21N 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl) HETSYN 2 21N -thiosemicarbazone HETNAM 21N N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydr HETNAM 2 21N azino]carbonothioyl}-beta-D-glucopyranosylamine FORMUL 21N C15 H18 F3 N3 O5 S1 RESIDUE 21O 42 CONECT O43 1 C41 CONECT C41 3 O43 O42 CAW CONECT O42 2 C41 H42 CONECT CAW 4 C41 CAR CAX HAW CONECT CAR 3 CAW OAE OAB CONECT OAE 2 CAR HAE CONECT OAB 1 CAR CONECT CAX 4 CAW CAV CAP HAX CONECT CAV 3 CAX CAJ CAK CONECT CAJ 3 CAV CAH HAJ CONECT CAH 3 CAJ CAG HAH CONECT CAG 3 CAH CAI HAG CONECT CAI 3 CAG CAK HAI CONECT CAK 3 CAV CAI HAK CONECT CAP 4 CAX CAS HAP1 HAP2 CONECT CAS 3 CAP OAC CAU CONECT OAC 1 CAS CONECT CAU 3 CAS CAO CAN CONECT CAO 3 CAU CAM HAO CONECT CAM 3 CAO CAT HAM CONECT CAT 3 CAM C36 CAL CONECT C36 4 CAT F39 F38 F37 CONECT F39 1 C36 CONECT F38 1 C36 CONECT F37 1 C36 CONECT CAL 3 CAT CAN HAL CONECT CAN 3 CAU CAL HAN CONECT H42 1 O42 CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAE 1 OAE CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAL 1 CAL END HET 21O 42 HETNAM 21O {(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propy HETNAM 2 21O l}propanedioic acid FORMUL 21O C19 H15 F3 O5 RESIDUE 21P 53 CONECT C11 3 C12 C10 H11 CONECT C14 4 C15 O3 H14 H14A CONECT C9 3 C8 C10 H9 CONECT C13 4 C10 C16 O4 O3 CONECT C8 3 C9 SI1 C7 CONECT C5 4 SI2 H5 H5A H5B CONECT C1 4 SI1 H1 H1A H1B CONECT C12 3 C11 C7 H12 CONECT C19 3 C18 C20 C22 CONECT C3 4 SI1 SI2 H3 H3A CONECT C6 4 SI2 H6 H6A H6B CONECT C18 3 C19 C17 H18 CONECT C21 3 C20 C16 H21 CONECT C20 3 C19 C21 H20 CONECT C10 3 C11 C9 C13 CONECT C16 3 C13 C21 C17 CONECT C17 3 C18 C16 H17 CONECT O2 1 C22 CONECT C22 3 C19 O2 O1 CONECT O1 2 C22 HO1 CONECT O4 2 C13 C15 CONECT C15 4 C14 O4 H15 H15A CONECT O3 2 C14 C13 CONECT SI1 4 C8 C1 C3 C2 CONECT C2 4 SI1 H2 H2A H2B CONECT C7 3 C8 C12 SI2 CONECT SI2 4 C5 C3 C6 C7 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 END HET 21P 53 HETNAM 21P 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisil HETNAM 2 21P ol-5-yl)-1,3-dioxolan-2-yl]benzoic acid FORMUL 21P C21 H26 O4 Si2 RESIDUE 21Q 56 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 3 C2 C7 C4 CONECT N6 3 C7 C5 H6 CONECT C7 3 C3 N6 C8 CONECT C8 3 C7 N10 O9 CONECT C11 3 C12 C16 N10 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 S18 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 C16 H9 CONECT C16 3 C11 C15 O17 CONECT O17 2 C16 H10 CONECT C22 4 C23 N21 H11 H12 CONECT C24 4 C25 N21 H13 H14 CONECT C27 3 O28 C4 C29 CONECT O28 1 C27 CONECT C4 3 C3 C27 C5 CONECT C5 3 N6 C4 C26 CONECT C26 4 C5 H15 H16 H17 CONECT C29 4 C27 H18 H19 H20 CONECT C23 4 C22 H21 H22 H23 CONECT C25 4 C24 H24 H25 H26 CONECT N10 3 C8 C11 H27 CONECT N21 3 C22 C24 S18 CONECT O9 1 C8 CONECT O19 1 S18 CONECT O20 1 S18 CONECT S18 4 C13 N21 O19 O20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 O17 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C26 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C23 CONECT H22 1 C23 CONECT H23 1 C23 CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 N10 END HET 21Q 56 HETNAM 21Q 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-eth HETNAM 2 21Q yl-5-methyl-1H-pyrrole-2-carboxamide FORMUL 21Q C20 H27 N3 O5 S1 RESIDUE 21R 51 CONECT C13 3 C15 C12 CL1 CONECT C15 3 C13 C17 CL2 CONECT C17 3 C15 C18 H171 CONECT C20 4 C19 H201 H202 H203 CONECT C22 4 N07 C23 H221 H222 CONECT C24 4 S02 C25 H241 H242 CONECT O01 1 S02 CONECT S02 4 C24 O01 N03 O26 CONECT N03 3 S02 C04 H031 CONECT C04 4 N03 C05 C23 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C05 N07 H061 H062 CONECT N07 3 C22 C06 C08 CONECT C08 3 N07 C09 O21 CONECT C09 4 C08 N10 H091 H092 CONECT N10 3 C09 C11 H101 CONECT C11 3 N10 C12 C18 CONECT C12 3 C13 C11 H121 CONECT CL1 1 C13 CONECT CL2 1 C15 CONECT C18 3 C17 C11 C19 CONECT C19 4 C20 C18 H191 H192 CONECT O21 1 C08 CONECT C23 4 C22 C04 H231 H232 CONECT C25 4 C24 H251 H253 H2 CONECT O26 1 S02 CONECT H171 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H031 1 N03 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H101 1 N10 CONECT H121 1 C12 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H253 1 C25 CONECT H2 1 C25 END HET 21R 51 HETNAM 21R N-{1-[N-(4,5-dichloro-2-ethylphenyl)glycyl]piperidin-4- HETNAM 2 21R yl}ethanesulfonamide FORMUL 21R C17 H25 Cl2 N3 O3 S RESIDUE 21S 46 CONECT C10 4 C17 C09 N11 H101 CONECT C13 4 S12 C14 H131 H132 CONECT C17 4 C10 C18 H171 H172 CONECT C20 3 C24 C03 N21 CONECT C24 3 C20 N23 C25 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C27 CONECT C03 3 C20 C02 N04 CONECT N04 3 C03 C05 H041 CONECT C05 4 N04 C06 H051 H052 CONECT C06 3 C05 N07 O19 CONECT N07 3 C06 C08 C18 CONECT C08 4 N07 C09 H081 H082 CONECT C09 4 C10 C08 H091 H092 CONECT N11 3 C10 S12 H111 CONECT S12 4 C13 N11 O15 O16 CONECT C14 4 C13 H141 H142 H1 CONECT O15 1 S12 CONECT O16 1 S12 CONECT C18 4 C17 N07 H181 H182 CONECT O19 1 C06 CONECT N21 2 C20 S22 CONECT S22 2 N21 N23 CONECT N23 2 C24 S22 CONECT C25 3 C24 CL2 C27 CONECT CL2 1 C25 CONECT C27 3 C02 C25 H271 CONECT H101 1 C10 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H041 1 N04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H091 1 C09 CONECT H092 1 C09 CONECT H111 1 N11 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H1 1 C14 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H271 1 C27 END HET 21S 46 HETNAM 21S N-{1-[N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)glycyl HETNAM 2 21S ]piperidin-4-yl}ethanesulfonamide FORMUL 21S C15 H19 Cl2 N5 O3 S2 RESIDUE 21T 62 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C7 3 C6 N1 H7 CONECT C8 3 C9 C13 N2 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C11 H9 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H10 CONECT C13 3 C8 C12 H11 CONECT C14 3 C11 O1 O2 CONECT C15 3 C6 O3 N3 CONECT C16 4 C24 N3 C17 H12 CONECT C19 4 C20 C18 C25 H13 CONECT C20 4 C19 C21 H14 H15 CONECT C21 4 C20 C22 C23 H16 CONECT C22 4 C21 C17 H17 H18 CONECT C24 4 C16 C23 C25 H19 CONECT C4 4 C2 H20 H21 H22 CONECT C5 3 C2 C6 N2 CONECT C6 3 C7 C15 C5 CONECT N1 2 C7 N2 CONECT N2 3 C8 C5 N1 CONECT O1 1 C14 CONECT O2 2 C14 H23 CONECT O3 1 C15 CONECT N3 3 C15 C16 H24 CONECT C17 4 C16 C22 C18 H25 CONECT C18 4 C19 C17 H26 H27 CONECT C23 4 C21 C24 H28 H29 CONECT C25 4 C19 C24 H30 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C7 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 C22 CONECT H18 1 C22 CONECT H19 1 C24 CONECT H20 1 C4 CONECT H21 1 C4 CONECT H22 1 C4 CONECT H23 1 O2 CONECT H24 1 N3 CONECT H25 1 C17 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C23 CONECT H29 1 C23 CONECT H30 1 C25 CONECT H31 1 C25 END HET 21T 62 HETNAM 21T 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]b HETNAM 2 21T enzoic acid FORMUL 21T C25 H31 N3 O3 RESIDUE 21U 50 CONECT N2 3 C15 HN2 HN2A CONECT C15 4 N2 C16 C14 H15 CONECT C16 4 C15 C12 H16 H16A CONECT C12 4 C16 C13 C18 H12 CONECT C13 4 C12 H13 H13A H13B CONECT C18 4 C12 H18 H18A H18B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL21 CONECT C30 3 C25 C29 H30 CONECT CL21 1 C29 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 21U 50 HETNAM 21U D-leucyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 21U C18 H26 Cl1 N3 O2 RESIDUE 21V 57 CONECT OE2 2 CD H1 CONECT CD 3 OE2 OE1 CG CONECT OE1 1 CD CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB CT N H6 CONECT CT 3 CA O1 O2 CONECT O1 1 CT CONECT O2 2 CT H7 CONECT N 3 CA C H8 CONECT C 3 N O C11 CONECT O 1 C CONECT C11 3 C C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C16 3 C11 C15 H11 CONECT C15 3 C16 C14 H12 CONECT C14 3 C13 C15 C10 CONECT C10 4 C14 C9 H13 H14 CONECT C9 4 C10 C6 H15 H16 CONECT C6 4 C9 C7 C5 H17 CONECT C7 4 C6 N8 H18 H19 CONECT N8 3 C7 C8A H26 CONECT C5 4 C6 C4A H20 H21 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A O4 N3 CONECT O4 1 C4 CONECT C8A 3 N8 C4A N1 CONECT N1 3 C8A C2 H22 CONECT C2 3 N1 N3 NA2 CONECT N3 2 C4 C2 CONECT NA2 3 C2 H24 H25 CONECT H1 1 OE2 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 O2 CONECT H8 1 N CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C16 CONECT H12 1 C15 CONECT H13 1 C10 CONECT H14 1 C10 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C6 CONECT H18 1 C7 CONECT H19 1 C7 CONECT H20 1 C5 CONECT H21 1 C5 CONECT H24 1 NA2 CONECT H25 1 NA2 CONECT H26 1 N8 CONECT H22 1 N1 END HET 21V 57 HETSYN 21V 5,10-dideazatetrahydrofolic acid HETNAM 21V N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido HETNAM 2 21V [2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid FORMUL 21V C21 H25 N5 O6 RESIDUE 21W 46 CONECT C2 3 C1 C3 H1 CONECT C4 3 C5 C3 H2 CONECT C1 3 C2 C6 H3 CONECT C5 3 C4 C6 H4 CONECT C13 3 C12 N14 H5 CONECT C12 3 C13 N11 H6 CONECT C20 3 C19 S21 H7 CONECT C23 3 C19 C22 C24 CONECT C19 3 C20 C23 C17 CONECT C3 3 C2 C4 C15 CONECT C6 3 C1 C5 C7 CONECT C22 3 C23 N28 S21 CONECT C10 3 C9 N14 N11 CONECT C27 3 N28 N26 H8 CONECT C24 3 C23 N26 O25 CONECT C17 3 C19 N16 O18 CONECT C15 4 C3 N16 H9 H10 CONECT C7 4 C6 N8 H11 H12 CONECT C9 4 C10 N8 H13 H14 CONECT N14 3 C13 C10 H15 CONECT N28 2 C22 C27 CONECT N11 2 C12 C10 CONECT N26 3 C27 C24 H17 CONECT N16 3 C17 C15 H18 CONECT N8 3 C7 C9 H19 CONECT O25 1 C24 CONECT O18 1 C17 CONECT S21 2 C20 C22 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C13 CONECT H6 1 C12 CONECT H7 1 C20 CONECT H8 1 C27 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C7 CONECT H12 1 C7 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 N14 CONECT H17 1 N26 CONECT H18 1 N16 CONECT H19 1 N8 END HET 21W 46 HETNAM 21W N-(4-{[(1H-imidazol-2-ylmethyl)amino]methyl}benzyl)-4-o HETNAM 2 21W xo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide FORMUL 21W C19 H18 N6 O2 S1 RESIDUE 21X 36 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H2 CONECT C2 3 C1 C3 H3 CONECT C4 3 C5 C3 H4 CONECT C14 3 C13 S15 H5 CONECT C17 3 C13 C16 C18 CONECT C13 3 C14 C17 C11 CONECT C6 3 C1 C5 C7 CONECT C3 3 C2 C4 C9 CONECT C16 3 C17 N22 S15 CONECT C21 3 N22 N20 H6 CONECT C18 3 C17 N20 O19 CONECT C11 3 C13 N10 O12 CONECT C7 4 C6 N8 H7 H8 CONECT C9 4 C3 N10 H9 H10 CONECT N22 2 C16 C21 CONECT N20 3 C21 C18 H11 CONECT N8 3 C7 H12 H13 CONECT N10 3 C11 C9 H15 CONECT O19 1 C18 CONECT O12 1 C11 CONECT S15 2 C14 C16 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C14 CONECT H6 1 C21 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C9 CONECT H10 1 C9 CONECT H11 1 N20 CONECT H12 1 N8 CONECT H13 1 N8 CONECT H15 1 N10 END HET 21X 36 HETNAM 21X N-[4-(aminomethyl)benzyl]-4-oxo-3,4-dihydrothieno[2,3-d HETNAM 2 21X ]pyrimidine-5-carboxamide FORMUL 21X C15 H14 N4 O2 S1 RESIDUE 21Y 45 CONECT C17 4 C16 N18 H171 H172 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C20 H213 H212 H1 CONECT C24 4 N15 C23 H241 H242 CONECT O01 1 C02 CONECT C02 3 O01 C03 N15 CONECT C03 4 C02 N04 H031 H032 CONECT N04 3 C03 C05 H041 CONECT C05 3 N04 C06 C12 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 CL1 C09 CONECT CL1 1 C07 CONECT C09 3 C07 CL2 C11 CONECT CL2 1 C09 CONECT C11 3 C09 C12 H111 CONECT C12 3 C05 C11 O13 CONECT O13 2 C12 C14 CONECT C14 4 O13 H143 H141 H142 CONECT N15 3 C24 C02 C16 CONECT C16 4 C17 N15 H162 H161 CONECT N18 3 C17 C19 C23 CONECT C19 3 C20 N18 O22 CONECT O22 1 C19 CONECT C23 4 C24 N18 H232 H231 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H213 1 C21 CONECT H212 1 C21 CONECT H1 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 N04 CONECT H061 1 C06 CONECT H111 1 C11 CONECT H143 1 C14 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H162 1 C16 CONECT H161 1 C16 CONECT H232 1 C23 CONECT H231 1 C23 END HET 21Y 45 HETNAM 21Y 1-(4-{[(4,5-dichloro-2-methoxyphenyl)amino]acetyl}piper HETNAM 2 21Y azin-1-yl)propan-1-one FORMUL 21Y C16 H21 Cl2 N3 O3 RESIDUE 21Z 39 CONECT N01 2 C06 C07 CONECT N02 3 C07 C09 HN02 CONECT N03 3 C06 HN03 HN0A CONECT N04 3 S25 HN04 HN0B CONECT C05 3 C06 C08 S24 CONECT C06 3 N01 N03 C05 CONECT C07 3 N01 N02 S24 CONECT C08 3 C05 C10 O21 CONECT C09 3 N02 C11 C15 CONECT C10 3 C08 C16 C20 CONECT C11 3 C09 C12 H11 CONECT C12 3 C11 C13 S25 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C09 C14 H15 CONECT C16 3 C10 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C10 C19 H20 CONECT O21 1 C08 CONECT O22 1 S25 CONECT O23 1 S25 CONECT S24 2 C05 C07 CONECT S25 4 N04 C12 O22 O23 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 END HET 21Z 39 HETNAM 21Z 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesul HETNAM 2 21Z fonamide FORMUL 21Z C16 H14 N4 O3 S2 RESIDUE 220 39 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 CONECT C7 4 C6 C8 H71 H72 CONECT C8 4 C7 C9 H81 H82 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 3 C12 O2 H13 CONECT O2 1 C13 CONECT C14 3 C10 O3 H14 CONECT O3 1 C14 CONECT C15 3 C6 O4 H15 CONECT O4 1 C15 CONECT H1 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H9 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 220 39 HETNAM 220 UNDECA-3,7-DIENE-1,3,7,11-TETRACARBALDEHYDE FORMUL 220 C15 H20 O4 RESIDUE 221 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C7 4 C2 F18 F19 F20 CONECT C8 4 C6 F21 F22 F23 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 S14 H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 3 C11 N13 O15 CONECT N13 3 C12 H131 H132 CONECT S14 2 C10 HS CONECT O15 1 C12 CONECT C16 2 C11 N17 CONECT N17 1 C16 CONECT F18 1 C7 CONECT F19 1 C7 CONECT F20 1 C7 CONECT F21 1 C8 CONECT F22 1 C8 CONECT F23 1 C8 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H131 1 N13 CONECT H132 1 N13 CONECT HS 1 S14 CONECT H10 1 C10 END HET 221 32 HETNAM 221 (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYA HETNAM 2 221 NO-3-THIOXOPROPANAMIDE FORMUL 221 C12 H9 F6 N3 O S RESIDUE 222 56 CONECT C13 3 C14 N11 O18 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 N11 CONECT C3 3 C2 C4 CL1 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C14 3 C13 C15 H14 CONECT N11 3 C13 C2 N17 CONECT CL1 1 C3 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 N17 N21 CONECT N17 2 N11 C16 CONECT O18 1 C13 CONECT N21 3 C16 C22 C23 CONECT C22 4 N21 C24 H221 H222 CONECT C23 3 N21 C33 C37 CONECT C33 3 C23 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 F42 CONECT C36 3 C35 C37 H36 CONECT C37 3 C23 C36 CL2 CONECT CL2 1 C37 CONECT F42 1 C35 CONECT C24 4 C22 C27 H241 H242 CONECT C27 4 C24 N30 H271 H272 CONECT N30 3 C27 C43 C46 CONECT C43 3 N30 C44 O55 CONECT C44 3 C43 C45 C47 CONECT C45 3 C44 C46 C50 CONECT C46 3 N30 C45 O56 CONECT C47 3 C44 C48 H47 CONECT C48 3 C47 C49 H48 CONECT C49 3 C48 C50 H49 CONECT C50 3 C45 C49 H50 CONECT O55 1 C43 CONECT O56 1 C46 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT H50 1 C50 END HET 222 56 HETNAM 222 2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OX HETNAM 2 222 O-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE- HETNAM 3 222 1,3(2H)-DIONE FORMUL 222 C27 H19 Cl2 F1 N4 O3 RESIDUE 223 36 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 N3 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT C8 3 C9 N7 H8 CONECT N6 3 C6 HN61 HN62 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 N1' H101 H102 CONECT N1' 3 C10 C6' C2' CONECT C6' 4 N1' C4' H6'1 H6'2 CONECT C4' 4 C6' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 N1' C3' H2'1 H2'2 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT HN7 1 N7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' END HET 223 36 HETSYN 223 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A HETNAM 223 (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)MET HETNAM 2 223 HYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL FORMUL 223 C12 H17 N5 O2 RESIDUE 224 37 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C3 C4 CONECT C2 3 C1 N2 H2 CONECT N2 2 C2 C3 CONECT C3 3 N1 N2 H3 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 O1 O2 C8 CONECT O1 2 C5 C7 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 H61 H62 CONECT C7 4 O1 C6 H71 H72 CONECT C8 4 C5 C9 H81 H82 CONECT C9 4 C8 C10 H91 H92 CONECT C10 3 C9 C11 C12 CONECT C11 3 C10 C14 H11 CONECT C12 3 C10 C13 H12 CONECT C13 3 C12 C15 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C13 C14 CL CONECT CL 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 224 37 HETSYN 224 2-[2-(4-CHLOROPHENYL)ETHYL]-2-[(1H-IMIDAZOL-1-YL)METHYL HETSYN 2 224 ]-1,3-DIOXOLANE HETNAM 224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL}METHY HETNAM 2 224 L)-1H-IMIDAZOLE FORMUL 224 C15 H17 Cl1 N2 O2 RESIDUE 225 44 CONECT C15 4 C14 H151 H152 H153 CONECT C14 4 C15 O2 H141 H142 CONECT O2 2 C14 C13 CONECT C13 3 O2 O1 C2 CONECT O1 1 C13 CONECT C2 3 C13 C1 C3 CONECT C1 3 C2 C12 N1 CONECT C12 4 C1 H121 H122 H123 CONECT N1 3 C1 C5 H18 CONECT C5 3 N1 C18 C4 CONECT C18 4 C5 H181 H182 H183 CONECT C4 3 C5 C16 C3 CONECT C16 3 C4 O3 O4 CONECT O3 1 C16 CONECT O4 2 C16 C17 CONECT C17 4 O4 H171 H172 H173 CONECT C3 4 C2 C4 C6 H19 CONECT C6 3 C3 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 CL1 C11 CONECT CL1 1 C10 CONECT C11 3 C6 C10 CL2 CONECT CL2 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 N1 CONECT H19 1 C3 END HET 225 44 HETSYN 225 ethyl methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1 HETSYN 2 225 ,4-dihydropyridine-3,5-dicarboxylate HETNAM 225 FELODIPINE FORMUL 225 C18 H19 Cl2 N1 O4 RESIDUE 226 23 CONECT OAB 2 CAM HOAB CONECT CAM 3 OAB CAN CAJ CONECT CAN 3 CAM CAH CAO CONECT CAH 3 CAN CAI HAH CONECT CAI 3 CAH OAC CAF CONECT OAC 2 CAI HOAC CONECT CAF 3 CAI CAK HAF CONECT CAK 3 CAF OAE CAO CONECT OAE 2 CAK HOAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO OAA CAG CONECT OAA 2 CAL HOAA CONECT CAG 3 CAL CAJ HAG CONECT CAJ 3 CAM CAG OAD CONECT OAD 2 CAJ HOAD CONECT HOAB 1 OAB CONECT HAH 1 CAH CONECT HOAC 1 OAC CONECT HAF 1 CAF CONECT HOAE 1 OAE CONECT HOAA 1 OAA CONECT HAG 1 CAG CONECT HOAD 1 OAD END HET 226 23 HETNAM 226 naphthalene-1,2,4,5,7-pentol FORMUL 226 C10 H8 O5 RESIDUE 227 63 CONECT C34 4 N33 H341 H342 H343 CONECT C32 4 C30 N33 H321 H322 CONECT C4 3 C9 C1 H4 CONECT C7 3 C13 C3 H7 CONECT C9 3 C4 C13 O14 CONECT C13 3 C7 C9 O17 CONECT C20 3 C16 C15 C24 CONECT C21 4 O17 H211 H212 H213 CONECT N5 3 C10 C11 C2 CONECT C18 4 O14 H181 H182 H183 CONECT C16 4 C20 C11 H161 H162 CONECT O17 2 C13 C21 CONECT C19 3 S22 C23 C15 CONECT O26 1 S22 CONECT S22 4 C19 O26 O27 N25 CONECT O27 1 S22 CONECT N25 3 S22 C30 C29 CONECT C30 4 C32 N25 H301 H302 CONECT N33 3 C34 C32 C31 CONECT C31 4 N33 C29 H311 H312 CONECT C29 4 N25 C31 H291 H292 CONECT C23 3 C19 C28 H23 CONECT C28 3 C23 C24 H28 CONECT C15 3 C20 C19 C10 CONECT C10 4 N5 C15 H101 H102 CONECT C24 3 C20 C28 H24 CONECT C11 4 N5 C16 H111 H112 CONECT C2 3 N5 C1 N6 CONECT C1 3 C4 C2 C3 CONECT N6 2 C2 C12 CONECT C12 3 N6 N8 H12 CONECT N8 2 C12 C3 CONECT C3 3 C7 C1 N8 CONECT O14 2 C9 C18 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H343 1 C34 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H23 1 C23 CONECT H28 1 C28 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H24 1 C24 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 END HET 227 63 HETNAM 227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3 HETNAM 2 227 ,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE FORMUL 227 C24 H29 N5 O4 S1 RESIDUE 228 55 CONECT C28 3 C27 C23 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 C30 CONECT C30 4 O31 O29 H301 H302 CONECT O29 2 C30 C26 CONECT C26 3 C27 O29 C25 CONECT C25 3 C26 C24 H25 CONECT C24 3 C25 C23 H24 CONECT C23 3 C28 C24 C22 CONECT C22 4 C23 C21 H221 H222 CONECT C21 4 C22 N20 H211 H212 CONECT N20 3 C21 C18 HN20 CONECT C18 3 N20 O19 C17 CONECT O19 1 C18 CONECT C17 4 C18 C16 N13 H17 CONECT C16 4 C17 C15 H161 H162 CONECT C15 4 C16 C14 H151 H152 CONECT C14 4 C15 N13 H141 H142 CONECT N13 3 C17 C14 C1 CONECT C1 3 N13 N1 C6 CONECT N1 2 C1 C3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C12 N4 CONECT C12 4 C5 H121 H122 H123 CONECT N4 2 C5 C3 CONECT C3 3 N1 N4 N7 CONECT N7 3 C3 C8 C11 CONECT C8 3 N7 C9 H8 CONECT C9 3 C8 NFE H9 CONECT NFE 2 C9 C11 CONECT C11 3 N7 NFE H11 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H211 1 C21 CONECT H212 1 C21 CONECT HN20 1 N20 CONECT H17 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H6 1 C6 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 END HET 228 55 HETNAM 228 N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-Y HETNAM 2 228 L)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE FORMUL 228 C22 H24 N6 O3 RESIDUE 229 35 CONECT O4 2 C11 HO4 CONECT C11 4 O4 C6 H111 H112 CONECT C6 4 C11 O3 C8 H6 CONECT O3 2 C6 HO3 CONECT C8 4 C6 C3 N2 H8 CONECT C3 4 C8 O2 H31 H32 CONECT O2 2 C3 HO2 CONECT N2 3 C8 C10 HN2 CONECT C10 4 N2 C4 H101 H102 CONECT C4 3 C10 C1 C9 CONECT C1 3 C4 N4 C2 CONECT N4 2 C1 C7 CONECT C7 3 N4 N3 H7 CONECT N3 3 C7 C5 HN3 CONECT C9 3 C4 N1 H9 CONECT N1 3 C9 C2 HN1 CONECT C2 3 C1 N1 C5 CONECT C5 3 N3 C2 O1 CONECT O1 1 C5 CONECT HO4 1 O4 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO2 1 O2 CONECT HN2 1 N2 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H7 1 C7 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN1 1 N1 END HET 229 35 HETNAM 229 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMIN HETNAM 2 229 O}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE FORMUL 229 C11 H16 N4 O4 RESIDUE 22A 31 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 H14 CONECT C8 3 N7 C9 H8 CONECT C9 3 C4 C8 C10 CONECT N1' 3 C10 C2' HN1' CONECT C10 4 C9 N1' H10 H10A CONECT C2' 4 N1' C3' C4' H2' CONECT C3' 4 C2' O6' H3' H3'A CONECT C4' 4 C2' O5' H4' H4'A CONECT O5' 2 C4' HO5' CONECT O6' 2 C3' HO6' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT HN1' 1 N1' CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H3'A 1 C3' CONECT H4' 1 C4' CONECT H4'A 1 C4' CONECT HO5' 1 O5' CONECT HO6' 1 O6' CONECT H14 1 N7 END HET 22A 31 HETNAM 22A 7-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)-3,5 HETNAM 2 22A -dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one FORMUL 22A C10 H14 N4 O3 RESIDUE 22B 130 CONECT C1 4 C2 C16 C17 O26 CONECT C2 4 C1 C3 C21 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C18 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C45 H15 CONECT C16 4 C1 H161 H162 H163 CONECT C17 4 C1 H171 H172 H173 CONECT C18 4 C5 H181 H182 H183 CONECT C19 4 C9 H191 H192 H193 CONECT C20 4 C13 H201 H202 H203 CONECT C21 4 C2 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 O27 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 H251 H252 H253 CONECT O26 2 C1 H26 CONECT O27 2 C23 H27 CONECT C38 3 C39 C27 H38 CONECT C39 3 C38 C40 C26 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C42 C44 C50 CONECT C44 3 C43 C45 H44 CONECT C45 3 C15 C44 H45 CONECT C50 4 C43 H501 H502 H503 CONECT C26 4 C39 H261 H262 H263 CONECT C27 3 C38 C28 H1 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 C31 CONECT C30 4 C29 H301 H302 H303 CONECT C31 3 C29 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 4 C32 C34 C47 H33 CONECT C34 4 C33 C35 H341 H342 CONECT C35 4 C34 C36 H351 H352 CONECT C36 4 C35 C37 C46 O1 CONECT C37 4 C36 H371 H372 H373 CONECT C46 4 C36 H461 H462 H463 CONECT O1 2 C36 HO1 CONECT C47 4 C33 C48 C49 O2 CONECT C48 4 C47 H481 H482 H483 CONECT C49 4 C47 H491 H492 H493 CONECT O2 2 C47 HO2 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H44 1 C44 CONECT H45 1 C45 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H27 1 O27 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H26 1 O26 CONECT H42 1 C42 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT H38 1 C38 CONECT H1 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H373 1 C37 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H463 1 C46 CONECT HO1 1 O1 CONECT H481 1 C48 CONECT H482 1 C48 CONECT H483 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT HO2 1 O2 END HET 22B 130 HETNAM 22B BACTERIORUBERIN FORMUL 22B C50 H76 O4 RESIDUE 22C 40 CONECT C10 4 O09 C11 H1 H2 CONECT N12 3 C13 C21 C11 CONECT C13 4 N12 C14 H3 H4 CONECT C17 4 C16 C18 H5 H6 CONECT C20 4 C21 N15 H7 H8 CONECT C21 4 N12 C20 H9 H10 CONECT CL1 1 C02 CONECT C02 3 CL1 C03 C08 CONECT C03 3 C02 C04 H11 CONECT C04 3 C03 CL2 C06 CONECT CL2 1 C04 CONECT C06 3 C04 C07 H12 CONECT C07 3 C06 C08 H13 CONECT C08 3 C02 C07 O09 CONECT O09 2 C10 C08 CONECT C11 3 C10 N12 O22 CONECT C14 4 C13 N15 H14 H15 CONECT N15 3 C20 C14 C16 CONECT C16 3 C17 N15 O19 CONECT C18 4 C17 H16 H17 H18 CONECT O19 1 C16 CONECT O22 1 C11 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C17 CONECT H6 1 C17 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C03 CONECT H12 1 C06 CONECT H13 1 C07 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C18 END HET 22C 40 HETNAM 22C 1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan HETNAM 2 22C -1-one FORMUL 22C C15 H18 Cl2 N2 O3 RESIDUE 22D 35 CONECT C7 3 N8 C6 H1 CONECT N8 2 C7 C8A CONECT C8A 3 N8 N1 C4A CONECT N1 2 C8A C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 H2 H3 CONECT N3 3 C2 C4 H4 CONECT C4 3 N3 O4 C4A CONECT O4 1 C4 CONECT C4A 3 C8A C4 N5 CONECT N5 2 C4A C6 CONECT C6 3 C7 N5 C9 CONECT C9 4 C6 N10 H5 H6 CONECT N10 3 C9 CBX H7 CONECT CBX 3 N10 CAR CAQ CONECT CAR 3 CBX CAT H8 CONECT CAT 3 CAR CBY H9 CONECT CAQ 3 CBX CAS H10 CONECT CAS 3 CAQ CBY H11 CONECT CBY 3 CAT CAS CBV CONECT CBV 3 CBY OAJ OXT CONECT OAJ 1 CBV CONECT H1 1 C7 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H4 1 N3 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H8 1 CAR CONECT H9 1 CAT CONECT H10 1 CAQ CONECT H11 1 CAS CONECT OXT 2 CBV HXT CONECT HXT 1 OXT END HET 22D 35 HETNAM 22D 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amin HETNAM 2 22D o}benzoic acid FORMUL 22D C14 H12 N6 O3 RESIDUE 22E 47 CONECT CAA 4 CAU HAA HAAA HAAB CONECT CAB 4 CAV HAB HABA HABB CONECT OAC 1 CAR CONECT OAD 1 CAW CONECT CAE 3 CAF CAG HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAE CAJ HAG CONECT CAH 3 CAL NAO HAH CONECT CAI 3 CAF CAT HAI CONECT CAJ 3 CAG CAT HAJ CONECT CAK 3 CAM CAS HAK CONECT CAL 3 CAH CAY HAL CONECT CAM 3 CAK CAX HAM CONECT CAN 3 CAS CAZ HAN CONECT NAO 3 CAH CAW HNAO CONECT NAP 2 CAX CBA CONECT OAQ 2 CAR CAS CONECT CAR 3 OAC OAQ CAT CONECT CAS 3 CAK CAN OAQ CONECT CAT 3 CAI CAJ CAR CONECT CAU 3 CAA CAY CBA CONECT CAV 3 CAB CBB CBC CONECT CAW 3 OAD NAO CBB CONECT CAX 3 CAM NAP CAZ CONECT CAY 3 CAL CAU CBB CONECT CAZ 3 CAN CAX CBC CONECT CBA 3 NAP CAU CBC CONECT CBB 4 CAV CAW CAY HBB CONECT CBC 3 CAV CAZ CBA CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HNAO 1 NAO CONECT HBB 1 CBB END HET 22E 47 HETNAM 22E 5,11-dimethyl-1-oxo-2,6-dihydro-1h-pyrido[4,3-b]carbazo HETNAM 2 22E l-9-yl benzoate FORMUL 22E C24 H18 N2 O3 RESIDUE 22F 23 CONECT F15 1 C12 CONECT C12 3 F15 C11 C13 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C9 H14 CONECT C9 3 C10 C14 C7 CONECT C7 3 C9 O8 C1 CONECT O8 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 END HET 22F 23 HETSYN 22F 4-(4-fluorobenzoyl)pyridine HETNAM 22F (4-fluorophenyl)(pyridin-4-yl)methanone FORMUL 22F C12 H8 F1 N1 O1 RESIDUE 22G 45 CONECT CD1 3 CE1 CG H1 CONECT CE1 3 CD1 CZ H25 CONECT CZ 3 CE1 OH CE2 CONECT OH 2 CZ H3 CONECT CE2 3 CZ CD2 H4 CONECT CD2 3 CE2 CG H5 CONECT CG 3 CD1 CD2 CB CONECT CB 4 CG C2 H6 H7 CONECT C2 4 CB C NAA H8 CONECT C 3 C2 O OXT CONECT O 1 C CONECT NAA 3 C2 CAN H10 CONECT CAN 4 NAA CA H12 H13 CONECT CA 4 CAN N CAO HA CONECT N 3 CA H H2 CONECT CAO 4 CA CAS H18 H19 CONECT CAS 3 CAO CAH CAI CONECT CAH 3 CAS CAF H20 CONECT CAF 3 CAH CAE H21 CONECT CAE 3 CAF CAG H22 CONECT CAG 3 CAE CAI H23 CONECT CAI 3 CAS CAG H24 CONECT H1 1 CD1 CONECT H25 1 CE1 CONECT H3 1 OH CONECT H4 1 CE2 CONECT H5 1 CD2 CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 C2 CONECT OXT 2 C HXT CONECT H10 1 NAA CONECT H12 1 CAN CONECT H13 1 CAN CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT H18 1 CAO CONECT H19 1 CAO CONECT H20 1 CAH CONECT H21 1 CAF CONECT H22 1 CAE CONECT H23 1 CAG CONECT H24 1 CAI CONECT HXT 1 OXT END HET 22G 45 HETNAM 22G N-[(2S)-2-amino-3-phenylpropyl]-L-tyrosine FORMUL 22G C18 H22 N2 O3 RESIDUE 22H 46 CONECT CAA 4 CAQ H1 H2 H3 CONECT CAB 4 CAS H4 H5 H6 CONECT CAL 4 CAU OAF H7 H21 CONECT CAM 4 CAT OAO H8 H9 CONECT CAQ 3 CAA NAN OAC CONECT CAR 3 CAS OAD OAG CONECT CAS 4 CAB CAR OAP H10 CONECT CAT 4 CAM CAV OAH H11 CONECT CAU 4 CAL CAW NAN H12 CONECT CAV 4 CAT CAW OAI H13 CONECT CAW 4 CAU CAV OAP H14 CONECT NAN 3 CAQ CAU H15 CONECT OAC 1 CAQ CONECT OAD 1 CAR CONECT OAE 2 PAX H16 CONECT OAF 2 CAL H22 CONECT OAG 2 CAR H17 CONECT OAH 2 CAT H18 CONECT OAI 2 CAV H19 CONECT OAJ 2 PAX H20 CONECT OAK 1 PAX CONECT OAO 2 CAM PAX CONECT OAP 2 CAS CAW CONECT PAX 4 OAE OAJ OAK OAO CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAL CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAS CONECT H11 1 CAT CONECT H12 1 CAU CONECT H13 1 CAV CONECT H14 1 CAW CONECT H15 1 NAN CONECT H16 1 OAE CONECT H17 1 OAG CONECT H18 1 OAH CONECT H19 1 OAI CONECT H20 1 OAJ CONECT H21 1 CAL CONECT H22 1 OAF END HET 22H 46 HETNAM 22H 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-6-O-p HETNAM 2 22H hosphono-D-glucitol FORMUL 22H C11 H22 N1 O11 P1 RESIDUE 22J 26 CONECT OA1 1 CA1 CONECT CA1 3 OA1 OA2 CA2 CONECT OA2 2 CA1 H1 CONECT CA2 3 CA1 OA3 CA3 CONECT OA3 1 CA2 CONECT CA3 3 CA2 CA4 H3 CONECT CA4 3 CA3 CA5 H5 CONECT CA5 4 CA4 FA5 CA6 H6 CONECT FA5 1 CA5 CONECT CA6 3 CA5 OA4 CB1 CONECT OA4 1 CA6 CONECT CB1 3 CA6 CB6 CB2 CONECT CB6 3 CB1 CB3 H7 CONECT CB3 3 CB6 CB4 H8 CONECT CB4 3 CB3 CB5 H9 CONECT CB5 3 CB4 CB2 H10 CONECT CB2 3 CB1 CB5 FB2 CONECT FB2 1 CB2 CONECT H1 1 OA2 CONECT H3 1 CA3 CONECT H5 1 CA4 CONECT H6 1 CA5 CONECT H7 1 CB6 CONECT H8 1 CB3 CONECT H9 1 CB4 CONECT H10 1 CB5 END HET 22J 26 HETNAM 22J (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoi HETNAM 2 22J c acid FORMUL 22J C12 H8 F2 O4 RESIDUE 22K 44 CONECT C01 3 C02 C05 C12 CONECT C02 3 C01 N03 N06 CONECT N03 3 C02 N04 C09 CONECT N04 2 N03 C05 CONECT C05 3 C01 N04 H05 CONECT N06 2 C02 C07 CONECT C07 3 N06 C08 C18 CONECT C08 3 C07 C09 BR10 CONECT C09 3 N03 C08 N11 CONECT BR10 1 C08 CONECT N11 3 C09 HN11 HN1A CONECT C12 3 C01 C13 C16 CONECT C13 3 C12 N14 H13 CONECT N14 2 C13 N15 CONECT N15 3 N14 C16 C17 CONECT C16 3 C12 N15 H16 CONECT C17 4 N15 H17 H17A H17B CONECT C18 4 C07 C19 C23 H18 CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 N24 H20 CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C18 C22 H23 H23A CONECT N24 3 C20 HN24 HN2A CONECT H05 1 C05 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT HN24 1 N24 CONECT HN2A 1 N24 END HET 22K 44 HETNAM 22K 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-py HETNAM 2 22K razol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine FORMUL 22K C16 H20 Br1 N7 RESIDUE 22L 24 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C7 3 C8 C11 C4 CONECT C8 3 C7 S9 H4 CONECT C10 3 C11 S9 N16 CONECT C11 3 C7 C10 C12 CONECT C12 3 C11 O13 N14 CONECT C15 3 N14 N16 H5 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H6 CONECT C6 3 C1 C5 H7 CONECT S9 2 C8 C10 CONECT O13 1 C12 CONECT N14 3 C12 C15 H8 CONECT N16 2 C10 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C8 CONECT H5 1 C15 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 N14 END HET 22L 24 HETNAM 22L 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one FORMUL 22L C12 H8 N2 O1 S1 RESIDUE 22M 34 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N4 N5 CONECT N4 2 C3 HN4 CONECT N5 3 C3 HN51 HN52 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 C8 N19 CONECT C8 3 C7 C9 C10 CONECT C9 3 C1 C8 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 C12 N19 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 4 C17 H181 H182 H183 CONECT N19 3 C7 C11 HN19 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT HN51 1 N5 CONECT HN52 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN19 1 N19 END HET 22M 34 HETNAM 22M 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE FORMUL 22M C16 H15 N3 RESIDUE 22N 44 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 H1 CONECT C2 3 C1 C3 C7 CONECT C3 4 C2 C4 H2 H3 CONECT C4 4 C3 C5 N4 H4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 H6 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 H7 H8 H9 CONECT C6 4 C5 C7 O7 H10 CONECT C7 3 C2 C6 H11 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 C81 H12 CONECT C9 4 C8 C91 H13 H14 CONECT C81 4 C8 C82 H15 H16 CONECT C82 4 C81 H17 H18 H19 CONECT C91 4 C9 H20 H21 H22 CONECT N4 3 C4 H23 H24 CONECT H1 1 O1B CONECT H2 1 C3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N5 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 C81 CONECT H16 1 C81 CONECT H17 1 C82 CONECT H18 1 C82 CONECT H19 1 C82 CONECT H20 1 C91 CONECT H21 1 C91 CONECT H22 1 C91 CONECT H23 1 N4 CONECT H24 1 N4 END HET 22N 44 HETSYN 22N stereomutated oseltamivir carboxylate HETNAM 22N (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cy HETNAM 2 22N clohex-1-ene-1-carboxylic acid FORMUL 22N C14 H24 N2 O4 RESIDUE 22O 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT BR1 1 C13 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT N3 2 N2 C8 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 BR1 C12 C14 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 END HET 22O 42 HETSYN 22O 3-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 22O arbazone; N-({(2E)-2-[(3-bromophenyl)methylidene]hydraz HETSYN 3 22O ino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[(3 HETSYN 4 22O -bromophenyl)methylidene]hydrazino}carbonothioyl)-D-glu HETSYN 5 22O cosylamine; N-({(2E)-2-[(3-bromophenyl)methylidene]hydr HETSYN 6 22O azino}carbonothioyl)-glucosylamine HETNAM 22O N-({(2E)-2-[(3-bromophenyl)methylidene]hydrazino}carbon HETNAM 2 22O othioyl)-beta-D-glucopyranosylamine FORMUL 22O C14 H18 Br1 N3 O5 S1 RESIDUE 22P 30 CONECT O5 2 C20 HO5 CONECT O6 1 C29 CONECT N9 3 C21 HN9 HN9A CONECT C20 4 O5 C21 C22 C29 CONECT C21 4 N9 C20 H21 H21A CONECT C22 4 C20 C52 H22 H22A CONECT C23 3 C24 C28 C52 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C23 C27 H28 CONECT C29 3 O6 C20 OXT CONECT C52 4 C22 C23 H52 H52A CONECT HO5 1 O5 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT OXT 2 C29 HXT CONECT H52 1 C52 CONECT H52A 1 C52 CONECT HXT 1 OXT END HET 22P 30 HETNAM 22P (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid FORMUL 22P C11 H15 N1 O3 RESIDUE 22Q 26 CONECT C 3 S CA H CONECT N 2 C1 CA CONECT S 2 C HS CONECT C1 3 N C4 C5 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 O2 CA CONECT O2 1 C2 CONECT O3 1 C5 CONECT C4 4 C1 C6 H4 H4A CONECT C5 3 C1 N1 O3 CONECT C6 4 C4 C7 C8 H6 CONECT C7 4 C6 H7 H7A H7B CONECT C8 4 C6 H8 H8A H8B CONECT CA 3 C N C2 CONECT H 1 C CONECT HS 1 S CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 22Q 26 HETNAM 22Q (3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine HETNAM 2 22Q -2,6(1H,3H)-dione FORMUL 22Q C9 H12 N2 O2 S RESIDUE 22R 37 CONECT C1 4 C2 N1 H3 H4 CONECT C10 3 C11 C15 C9 CONECT C11 3 C10 C12 H12 CONECT C12 3 C11 C13 H13 CONECT C13 3 C12 C14 H14 CONECT C14 3 C13 C15 H15 CONECT C15 3 C10 C14 H16 CONECT C16 3 C17 C9 H17 CONECT C17 3 C16 C6 H18 CONECT C2 4 C1 C3 H5 H6 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 N2 CONECT C5 4 C4 H9 H7 H8 CONECT C6 3 C17 C7 N2 CONECT C7 3 C3 C6 C8 CONECT C8 3 C7 C9 H11 CONECT C9 3 C10 C16 C8 CONECT N1 3 C1 H1 H2 CONECT N2 3 C4 C6 H10 CONECT H3 1 C1 CONECT H4 1 C1 CONECT H12 1 C11 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C14 CONECT H16 1 C15 CONECT H17 1 C16 CONECT H18 1 C17 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H9 1 C5 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H11 1 C8 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H10 1 N2 END HET 22R 37 HETNAM 22R 2-(2-methyl-5-phenyl-1H-indole-3-yl)ethan-1-amine FORMUL 22R C17 H18 N2 RESIDUE 22S 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C10 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT N3 2 N2 C8 CONECT O6 2 C6 HO6 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O6 C5 H61 H62 CONECT O3 2 C3 HO3 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 CL1 C9 C11 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 22S 42 HETSYN 22S 2-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 22S carbazone; N-({(2E)-2-[(2-chlorophenyl)methylidene]hydr HETSYN 3 22S azino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[ HETSYN 4 22S (2-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D- HETSYN 5 22S glucosylamine; N-({(2E)-2-[(2-chlorophenyl)methylidene] HETSYN 6 22S hydrazino}carbonothioyl)-glucosylamine HETNAM 22S N-({(2E)-2-[(2-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 22S nothioyl)-beta-D-glucopyranosylamine FORMUL 22S C14 H18 Cl1 N3 O5 S1 RESIDUE 22T 31 CONECT CL21 1 C14 CONECT C14 3 CL21 C13 C7 CONECT C13 3 C14 C10 H13 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 O13 N20 CONECT O13 1 C11 CONECT N20 3 C11 C12 H20 CONECT C12 3 N20 C15 H12 CONECT C9 3 C10 C8 C15 CONECT C8 3 C9 C7 H8 CONECT C7 3 C14 C8 O9 CONECT O9 2 C7 C5 CONECT C5 4 O9 C6 C4 H5 CONECT C6 4 C5 N1 H61C H62C CONECT C15 3 C12 C9 H15 CONECT C4 4 C5 C3 H41C H42C CONECT C3 4 C4 N1 H31C H32C CONECT N1 3 C6 C3 H1 CONECT H13 1 C13 CONECT H20 1 N20 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H61C 1 C6 CONECT H62C 1 C6 CONECT H41C 1 C4 CONECT H42C 1 C4 CONECT H1 1 N1 CONECT H31C 1 C3 CONECT H32C 1 C3 END HET 22T 31 HETNAM 22T 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin- HETNAM 2 22T 1-one FORMUL 22T C13 H13 Cl1 N2 O2 RESIDUE 22U 51 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 C1 H2 CONECT C3 3 C2 O1 N2 CONECT O1 1 C3 CONECT C1 4 C2 C16 H1 H1A CONECT C16 3 C1 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C21 3 C16 C20 H21 CONECT C18 3 C17 C19 H18 CONECT C20 3 C21 C19 H20 CONECT C19 3 C18 C20 H19 CONECT N2 3 C3 C7 C4 CONECT C7 4 N2 C8 C6 H7 CONECT C8 3 C7 O2 N3 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N2 C5 H4 H4A CONECT N3 3 C8 C9 HN3 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 CL1 CONECT C11 3 C10 C12 H11 CONECT CL1 1 C12 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H11 1 C11 END HET 22U 51 HETSYN 22U (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chloroph HETSYN 2 22U enyl)methyl]pyrrolidine-2-carboxamide HETNAM 22U D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide FORMUL 22U C21 H24 Cl1 N3 O2 RESIDUE 22W 26 CONECT C 2 S CF CONECT N 3 CA H H2 CONECT O1 2 CE C83 CONECT S 1 C CONECT CA 4 N CB CE HA CONECT CB 4 CA CG1 CG2 HB CONECT NB 2 CE CF CONECT CE 3 O1 CA NB CONECT CF 3 C NB C83 CONECT O26 1 C83 CONECT C83 3 O1 CF O26 CONECT CD1 4 CG1 HD1 HD1A HD1B CONECT CG1 4 CB CD1 HG1 HG1A CONECT CG2 4 CB HG2 HG2A HG2B CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD1A 1 CD1 CONECT HD1B 1 CD1 CONECT HG1 1 CG1 CONECT HG1A 1 CG1 CONECT HG2 1 CG2 CONECT HG2A 1 CG2 CONECT HG2B 1 CG2 END HET 22W 26 HETNAM 22W 2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene) HETNAM 2 22W -1,3-oxazol-5(4H)-one FORMUL 22W C9 H12 N2 O2 S RESIDUE 22X 81 CONECT C1 4 O1 C2 C8 C25 CONECT N1 3 C10 C11 HN1 CONECT O1 2 C1 HO1 CONECT CL1 1 C6 CONECT C2 3 C1 C3 C4 CONECT N2 3 C14 C28 HN2 CONECT O2 1 C22 CONECT C3 3 C2 C5 H3 CONECT N3 3 C13 C22 HN3 CONECT O3 1 C11 CONECT C4 3 C2 C6 H4 CONECT N4 3 C22 C26 C27 CONECT C5 3 C3 C7 H5 CONECT C6 3 CL1 C4 C7 CONECT C7 3 C5 C6 H7 CONECT C8 4 C1 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 N1 C9 H10 H10A CONECT C11 3 N1 O3 C12 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 N3 C14 C15 H13 CONECT C14 4 N2 C13 H14 H14A CONECT C15 4 C13 C16 H15 H15A CONECT C16 4 C15 C17 C20 H16 CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C21 H19 H19A CONECT C20 4 C16 C21 H20 H20A CONECT C21 4 C19 C20 H21 H21A CONECT C22 3 O2 N3 N4 CONECT C23 4 C24 C27 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C1 C24 C26 H25 CONECT C26 4 N4 C25 H26 H26A CONECT C27 4 N4 C23 H27 H27A CONECT C28 4 N2 H28 H28A H28B CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 END HET 22X 81 HETNAM 22X (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydro HETNAM 2 22X xybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]et HETNAM 3 22X hyl}piperidine-1-carboxamide FORMUL 22X C28 H45 Cl1 N4 O3 RESIDUE 22Y 43 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C4 N10 H4 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT N10 3 C2 C11 H10 CONECT C11 3 N10 C12 N16 CONECT C12 3 C11 N13 N27 CONECT N13 2 C12 C14 CONECT C14 3 N13 C15 H11 CONECT C15 3 C14 N16 C17 CONECT N16 2 C11 C15 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 C20 C24 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C17 C21 CL1 CONECT CL1 1 C22 CONECT C24 3 C19 O25 O26 CONECT O25 2 C24 H15 CONECT O26 1 C24 CONECT N27 3 C12 H16 H17 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H11 1 C14 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 O25 CONECT H16 1 N27 CONECT H17 1 N27 END HET 22Y 43 HETNAM 22Y 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4 HETNAM 2 22Y -chlorobenzoic acid FORMUL 22Y C19 H17 Cl1 N4 O2 RESIDUE 22Z 52 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 HN02 HN0A CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O26 O27 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O25 CONECT C13 4 N01 C14 H13 H13A CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT O25 1 C12 CONECT O26 1 N05 CONECT O27 1 N05 CONECT HN01 1 N01 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 END HET 22Z 52 HETNAM 22Z 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]ben HETNAM 2 22Z zamide FORMUL 22Z C19 H25 N5 O3 RESIDUE 230 56 CONECT N1 3 C4 C7 HN1 CONECT N3 3 C15 C1 C14 CONECT C4 3 N1 C5 C3 CONECT C5 3 C4 C6 F1 CONECT C6 3 C5 C1 H6 CONECT C7 3 N1 C21 O1 CONECT C8 3 C13 C9 CL1 CONECT C10 3 C9 C11 H10 CONECT C13 3 C8 C12 H13 CONECT C15 3 N3 C16 O2 CONECT C17 3 C16 C18 H17 CONECT C20 4 C21 C19 H201 H202 CONECT C21 4 C7 C20 N4 H21 CONECT C22 4 C19 N4 H221 H222 CONECT C24 4 O3 H241 H242 H243 CONECT C1 3 N3 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C4 C2 H3 CONECT F1 1 C5 CONECT O1 1 C7 CONECT C9 3 C8 C10 H9 CONECT C11 3 C10 C12 N2 CONECT C12 3 C13 C11 H12 CONECT CL1 1 C8 CONECT N2 3 C11 C23 HN2 CONECT C14 3 N3 C18 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C17 C14 H18 CONECT O2 1 C15 CONECT C19 4 C20 C22 O3 H19 CONECT N4 3 C21 C22 C23 CONECT O3 2 C24 C19 CONECT C23 3 N2 N4 O4 CONECT O4 1 C23 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H12 1 C12 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 END HET 230 56 HETSYN 230 PD-0348292 HETNAM 230 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPY HETNAM 2 230 RIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBO HETNAM 3 230 XAMIDE FORMUL 230 C24 H22 Cl1 F1 N4 O4 RESIDUE 231 19 CONECT CAI 3 NAJ NAH HAI CONECT NAJ 3 CAI CAK HNAJ CONECT CAK 3 NAJ CAG HAK CONECT NAH 2 CAI CAG CONECT CAG 3 CAK NAH CAD CONECT CAD 3 CAG CAB CAF CONECT CAB 3 CAD CAA HAB CONECT CAF 3 CAD CAE HAF CONECT CAE 3 CAF CAC HAE CONECT CAC 3 CAE CAA HAC CONECT CAA 3 CAB CAC HAA CONECT HAI 1 CAI CONECT HNAJ 1 NAJ CONECT HAK 1 CAK CONECT HAB 1 CAB CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAA 1 CAA END HET 231 19 HETNAM 231 4-PHENYL-1H-IMIDAZOLE FORMUL 231 C9 H8 N2 RESIDUE 232 113 CONECT C1 3 N2 C17 H1 CONECT N2 3 C1 C3 C19 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C12 H4 CONECT C5 3 C6 C12 H5 CONECT C6 3 C5 C13 H6 CONECT N7 3 C13 C14 H7 CONECT C8 3 C9 C14 H8 CONECT C9 3 C8 C10 H9 CONECT C11 3 C15 C10 H11 CONECT C12 3 C4 C5 C17 CONECT C13 3 C6 N7 C16 CONECT C14 3 N7 C8 C15 CONECT C15 3 C11 C14 C16 CONECT C16 3 C13 C15 C17 CONECT C17 3 C1 C12 C16 CONECT C19 4 N2 C20 H191 H192 CONECT C10 3 C9 C11 O10 CONECT O10 2 C10 C18 CONECT C18 4 O10 H181 H182 H183 CONECT C20 4 C19 N21 H201 H202 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 H221 H222 CONECT C23 4 C22 C24 H231 H232 CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 H251 H252 CONECT C26 4 N21 C25 H261 H262 CONECT C27 4 C24 C28 H271 H272 CONECT C28 4 C27 CR' H281 H282 CONECT C1' 3 N2' CH' H1' CONECT N2' 3 C1' C3' CJ' CONECT C3' 3 N2' C4' H3' CONECT C4' 3 C3' CC' H4' CONECT C5' 3 C6' CC' H5' CONECT C6' 3 C5' CD' H6' CONECT N7' 3 CD' CE' H7' CONECT C8' 3 C9' CE' H8' CONECT C9' 3 C8' CA' H9' CONECT CB' 3 CF' CA' H11' CONECT CC' 3 C4' C5' CH' CONECT CD' 3 C6' N7' CG' CONECT CE' 3 N7' C8' CF' CONECT CF' 3 CB' CE' CG' CONECT CG' 3 CD' CF' CH' CONECT CH' 3 C1' CC' CG' CONECT CJ' 4 N2' CK' H193 H194 CONECT CA' 3 C9' CB' OA' CONECT OA' 2 CA' CI' CONECT CI' 4 OA' H184 H185 H186 CONECT CK' 4 CJ' NL' H203 H204 CONECT NL' 3 CK' CM' CQ' CONECT CM' 4 NL' CN' H223 H224 CONECT CN' 4 CM' CO' H233 H234 CONECT CO' 4 CN' CP' CR' H24' CONECT CP' 4 CO' CQ' H253 H254 CONECT CQ' 4 NL' CP' H263 H264 CONECT CR' 4 C28 CO' H273 H274 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 N7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H24 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H7' 1 N7' CONECT H8' 1 C8' CONECT H9' 1 C9' CONECT H11' 1 CB' CONECT H193 1 CJ' CONECT H194 1 CJ' CONECT H184 1 CI' CONECT H185 1 CI' CONECT H186 1 CI' CONECT H203 1 CK' CONECT H204 1 CK' CONECT H223 1 CM' CONECT H224 1 CM' CONECT H233 1 CN' CONECT H234 1 CN' CONECT H24' 1 CO' CONECT H253 1 CP' CONECT H254 1 CP' CONECT H263 1 CQ' CONECT H264 1 CQ' CONECT H273 1 CR' CONECT H274 1 CR' END HET 232 113 HETSYN 232 BIS INTERCALATOR D232 HETNAM 232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]-E HETNAM 2 232 THYL]-PIPERIDIN-4-YL]-PROPANE FORMUL 232 C49 H56 N6 O2 2+ RESIDUE 233 50 CONECT C1 4 C2 O5 N1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H9 H10 CONECT O2 2 C2 H6 CONECT O3 2 C3 H7 CONECT O4 2 C4 H8 CONECT O5 2 C1 C5 CONECT O6 2 C6 H11 CONECT N1 3 C1 C7 H12 CONECT O7 1 C7 CONECT C7 3 N1 O7 C8 CONECT C8 4 C7 C9 H13 H14 CONECT C9 4 C8 C10 H15 H16 CONECT C10 4 C9 C11 H17 H18 CONECT C11 4 C10 C12 H19 H20 CONECT C12 4 C11 N13 H21 H22 CONECT N13 3 C12 C14 H23 CONECT C14 3 N13 O15 O16 CONECT O15 1 C14 CONECT O16 2 C14 C17 CONECT C17 4 O16 H24 H25 H26 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H6 1 O2 CONECT H7 1 O3 CONECT H8 1 O4 CONECT H11 1 O6 CONECT H12 1 N1 CONECT H13 1 C8 CONECT H14 1 C8 CONECT H15 1 C9 CONECT H16 1 C9 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 N13 CONECT H24 1 C17 CONECT H25 1 C17 CONECT H26 1 C17 END HET 233 50 HETSYN 233 BMSC-0013 HETNAM 233 [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2 HETNAM 2 233 -YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER FORMUL 233 C14 H26 N2 O8 RESIDUE 234 46 CONECT C1 3 C2 C6 F1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C2 O12 C15 CONECT O12 2 C7 N13 CONECT N13 2 O12 C14 CONECT C14 3 N13 C15 C16 CONECT C15 3 C7 C14 H15 CONECT C16 3 C14 O1 O2 CONECT O1 2 C16 HO1 CONECT O2 1 C16 CONECT C8 3 C4 C41 H8 CONECT C32 3 C33 C37 O3 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 O14 CONECT C37 3 C32 C36 C38 CONECT C38 3 C37 O11 O4 CONECT O11 1 C38 CONECT O4 2 C38 C39 CONECT C39 4 O4 H391 H392 H393 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 H401 H402 CONECT C41 3 C8 C40 H41 CONECT F1 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT HO1 1 O1 CONECT H8 1 C8 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H14 1 O14 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H41 1 C41 END HET 234 46 HETSYN 234 COMPOUND 9 HETNAM 234 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)- HETNAM 2 234 PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID FORMUL 234 C21 H16 F1 N1 O7 RESIDUE 235 57 CONECT C35 3 C36 C34 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C34 3 C35 C39 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 1 P24 CONECT O26 2 P24 HO26 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO26 1 O26 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 235 57 HETNAM 235 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-ME HETNAM 2 235 THYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANO HETNAM 3 235 IC ACID FORMUL 235 C20 H27 N2 O6 P1 S1 RESIDUE 237 62 CONECT N1 3 C1 C23 HN1 CONECT N3 3 C2 C12 HN3 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 C6 CL1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C2 H7 CONECT C8 4 C9 C11 O3 H8 CONECT C10 4 C1 C9 N2 H10 CONECT C13 3 C26 C14 C18 CONECT C15 3 C14 C16 H15 CONECT C17 3 C16 C18 H17 CONECT C20 4 S1 H201 H202 H203 CONECT C22 3 C23 C27 H22 CONECT C24 3 C23 C25 F1 CONECT C26 3 C13 C25 C27 CONECT C1 3 N1 C10 O1 CONECT O1 1 C1 CONECT C2 3 N3 C7 C3 CONECT C3 3 C4 C2 H3 CONECT C9 4 C8 C10 H91 H92 CONECT N2 3 C10 C11 C12 CONECT C11 4 C8 N2 H111 H112 CONECT C12 3 N3 N2 O2 CONECT O2 1 C12 CONECT CL1 1 C5 CONECT O3 2 C8 C19 CONECT C14 3 C13 C15 H14 CONECT C16 3 C15 C17 H16 CONECT C18 3 C13 C17 S1 CONECT S1 4 C20 C18 O4 O5 CONECT C19 4 O3 H191 H192 H193 CONECT O4 1 S1 CONECT O5 1 S1 CONECT C23 3 N1 C22 C24 CONECT C25 3 C24 C26 H25 CONECT C27 3 C22 C26 H27 CONECT F1 1 C24 CONECT HN1 1 N1 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H22 1 C22 CONECT H3 1 C3 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H25 1 C25 CONECT H27 1 C27 END HET 237 62 HETNAM 237 (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[3-FLUORO-2'-(METHYL HETNAM 2 237 SULFONYL)BIPHENYL-4-YL]-4-METHOXYPYRROLIDINE-1,2-DICARB HETNAM 3 237 OXAMIDE FORMUL 237 C26 H25 Cl1 F1 N3 O5 S1 RESIDUE 238 43 CONECT F1 1 C19 CONECT C19 3 F1 C22 C17 CONECT C22 3 C19 C21 H22 CONECT C21 3 C22 C20 H21 CONECT C20 3 C21 C18 H20 CONECT C18 3 C20 C17 H18 CONECT C17 3 C19 C18 C16 CONECT C16 3 C17 C12 C13 CONECT C12 3 C16 C8 H12 CONECT C13 3 C16 C9 H13 CONECT C9 3 C13 C23 H9 CONECT C23 3 C9 C8 C3 CONECT C8 3 C12 C23 H8 CONECT C3 3 C23 N1 C2 CONECT N1 2 C3 C7 CONECT C7 3 N1 C11 C6 CONECT C11 3 C7 C15 H11 CONECT C15 3 C11 C14 H15 CONECT C14 3 C15 CL1 C10 CONECT CL1 1 C14 CONECT C10 3 C14 C6 H10 CONECT C6 3 C7 C10 C4 CONECT C4 3 C6 C5 C2 CONECT C5 3 C4 O2 O1 CONECT O2 1 C5 CONECT O1 2 C5 HO1 CONECT C2 3 C3 C4 C1 CONECT C1 4 C2 H11A H12A H13A CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H10 1 C10 CONECT HO1 1 O1 CONECT H11A 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 END HET 238 43 HETNAM 238 6-CHLORO-2-(2'-FLUOROBIPHENYL-4-YL)-3-METHYLQUINOLINE-4 HETNAM 2 238 -CARBOXYLIC ACID FORMUL 238 C23 H15 Cl1 F1 N1 O2 RESIDUE 239 42 CONECT N18 2 C17 H18 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 H191 H192 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 C3 H13 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 C23 CONECT C1 3 C6 C2 H1 CONECT C2 3 C3 C1 C10 CONECT C10 3 C2 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C23 3 C6 O35 N24 CONECT O35 1 C23 CONECT N24 3 C23 C25 H24 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C27 C37 CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT C37 4 C28 N38 H371 H372 CONECT N38 3 C37 H381 H382 CONECT H18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 CONECT H13 1 C13 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H24 1 N24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H381 1 N38 CONECT H382 1 N38 END HET 239 42 HETSYN 239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARB HETSYN 2 239 OXAMIDINE HETNAM 239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2- HETNAM 2 239 NAPHTHAMIDE FORMUL 239 C19 H18 N4 O1 RESIDUE 23A 16 CONECT C7 3 O8 C1 H7 CONECT O8 1 C7 CONECT C1 3 C7 C6 C2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C5 C3 H4 CONECT O3 2 C3 HO3 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO2 1 O2 CONECT H4 1 C4 CONECT HO3 1 O3 END HET 23A 16 HETNAM 23A 2,3-DIHYDROXYBENZALDEHYDE FORMUL 23A C7 H6 O3 RESIDUE 23B 19 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 O3 C5 CONECT O2 1 C1 CONECT C3 4 C2 C4 O4 H3 CONECT O3 2 C2 HO3 CONECT C4 4 C3 H4 H4A H4B CONECT O4 2 C3 HO4 CONECT C5 4 C2 H5 H5A H5B CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 END HET 23B 19 HETNAM 23B (2S,3R)-2,3-dihydroxy-2-methylbutanoic acid FORMUL 23B C5 H10 O4 RESIDUE 23C 44 CONECT CD2 3 CAN CAX CG CONECT CAN 3 CD2 CAH HAN CONECT CAH 3 CAN CAG HAH CONECT CAG 3 CAH CAL HAG CONECT CAL 3 CAG CAX HAL CONECT CAX 3 CD2 CAL CAM CONECT CAM 3 CAX CAI HAM CONECT CAI 3 CAM CD1 HAI CONECT CD1 3 CAI CG HD1 CONECT CG 3 CD2 CD1 CB CONECT CB 4 CG CA HB HBA CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C H14 CONECT O 1 C CONECT N 3 CA CAW CAV CONECT CAW 3 N OAD CBA CONECT OAD 1 CAW CONECT CBA 3 CAW CAP CAZ CONECT CAP 3 CBA CAT HAP CONECT CAT 3 CAP CAR CAK CONECT CAR 3 CAT OAE OAA CONECT OAE 1 CAR CONECT OAA 2 CAR H15 CONECT CAK 3 CAT CAO HAK CONECT CAO 3 CAK CAZ HAO CONECT CAZ 3 CBA CAO CAV CONECT CAV 3 N CAZ OAC CONECT OAC 1 CAV CONECT HAN 1 CAN CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAI 1 CAI CONECT HD1 1 CD1 CONECT HB 1 CB CONECT HBA 1 CB CONECT HA 1 CA CONECT HAP 1 CAP CONECT HAK 1 CAK CONECT HAO 1 CAO CONECT H14 1 OXT CONECT H15 1 OAA END HET 23C 44 HETNAM 23C 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3 HETNAM 2 23C -dihydro-1H-isoindole-5-carboxylic acid FORMUL 23C C22 H15 N1 O6 RESIDUE 23D 51 CONECT CAS 3 CAQ CAM HAS CONECT CAQ 3 CAS CL1 CAP CONECT CL1 1 CAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAN HAO CONECT CAN 3 CAO CAM HAN CONECT CAM 3 CAS CAN N6 CONECT N6 3 CAM C6 HN6 CONECT C6 3 N6 N1 C5 CONECT N1 2 C6 C2 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C8 CAZ C4 CONECT CAZ 4 N9 CBA HAZ1 HAZ2 CONECT CBA 4 CAZ HBA1 HBA2 HBA3 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 CAG HN2 CONECT CAG 4 N2 CAF CAA HAG CONECT CAF 4 CAG CAE HAF1 HAF2 CONECT CAE 4 CAF CAD HAE1 HAE2 CONECT CAD 4 CAE CAC HAD1 HAD2 CONECT CAC 4 CAD CAA HAC1 HAC2 CONECT CAA 4 CAG CAC NAB HAA CONECT NAB 3 CAA HAB1 HAB2 CONECT HAS 1 CAS CONECT HAP 1 CAP CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HN6 1 N6 CONECT H8 1 C8 CONECT HAZ1 1 CAZ CONECT HAZ2 1 CAZ CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT HBA3 1 CBA CONECT HN2 1 N2 CONECT HAG 1 CAG CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAA 1 CAA CONECT HAB1 1 NAB CONECT HAB2 1 NAB END HET 23D 51 HETNAM 23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ET HETNAM 2 23D HYL-9H-PURINE-2,6-DIAMINE FORMUL 23D C19 H24 Cl1 N7 RESIDUE 23E 85 CONECT N1 3 C2 C21 HN1 CONECT C2 4 N1 C3 C16 C17 CONECT C3 3 C2 N4 O6 CONECT N4 3 C3 C5 HN4 CONECT C5 3 N4 C7 C11 CONECT O6 1 C3 CONECT C7 3 C5 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C12 CONECT C10 3 C9 C11 H10 CONECT C11 3 C5 C10 H11 CONECT C12 3 C9 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 O15 O20 CONECT O15 1 C14 CONECT C16 4 C2 C18 H16 H16A CONECT C17 4 C2 C19 H17 H17A CONECT C18 4 C16 C19 H18 H18A CONECT C19 4 C17 C18 H19 H19A CONECT O20 2 C14 HO20 CONECT C21 3 N1 C22 O38 CONECT C22 3 C21 C23 C25 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C28 H24 CONECT C25 3 C22 C27 H25 CONECT N26 3 C27 C30 C44 CONECT C27 3 C25 N26 C28 CONECT C28 3 C24 C27 C29 CONECT C29 3 C28 C30 C31 CONECT C30 3 N26 C29 C32 CONECT C31 4 C29 C33 C37 H31 CONECT C32 3 C30 C39 C43 CONECT C33 4 C31 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 4 C34 C36 H35 H35A CONECT C36 4 C35 C37 H36 H36A CONECT C37 4 C31 C36 H37 H37A CONECT O38 1 C21 CONECT C39 3 C32 C40 H39 CONECT C40 3 C39 C41 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 C43 H42 CONECT C43 3 C32 C42 N45 CONECT C44 4 N26 C46 H44 H44A CONECT N45 3 C43 C46 HN45 CONECT C46 3 C44 N45 O47 CONECT O47 1 C46 CONECT HN1 1 N1 CONECT HN4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HO20 1 O20 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT HN45 1 N45 END HET 23E 85 HETNAM 23E (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-in HETNAM 2 23E dolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cycl HETNAM 3 23E opentyl)carbonyl]amino}phenyl)prop-2-enoic acid FORMUL 23E C38 H38 N4 O5 RESIDUE 23F 21 CONECT N 3 CA H H2 CONECT CA 3 N C CB CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT O 1 C CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 23F 21 HETSYN 23F DEHYDROPHENYLALANINE HETNAM 23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID FORMUL 23F C9 H9 N O2 RESIDUE 23G 40 CONECT P 4 O5' OP1 OP2 OP3 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT PC 4 O2' O3' OC1 OC2 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 PC C2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 PC C3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT OC1 2 PC H11 CONECT OC2 1 PC CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT OP3 2 P HOP3 CONECT H11 1 OC1 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 END HET 23G 40 HETNAM 23G GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE FORMUL 23G C10 H13 N5 O10 P2 RESIDUE 23H 71 CONECT O1 1 C1 CONECT C1 3 O1 N1 C4 CONECT N1 3 C1 C2 C11 CONECT C2 4 N1 C3 C19 H1 CONECT C3 3 C2 O2 N2 CONECT O2 1 C3 CONECT N2 3 C3 C24 H2 CONECT C24 4 N2 C25 C27 C26 CONECT C25 4 C24 H3 H4 H5 CONECT C27 4 C24 C28 H6 H7 CONECT C28 4 C27 H8 H9 H10 CONECT C26 4 C24 H11 H12 H13 CONECT C19 3 C2 C20 N7 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 N7 H16 CONECT N7 3 C19 C22 C23 CONECT C23 4 N7 H17 H18 H19 CONECT C11 3 N1 C12 C16 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C14 H21 CONECT C16 3 C11 C15 H22 CONECT C15 3 C16 C14 H23 CONECT C14 3 C13 C15 N6 CONECT N6 3 C14 C17 H24 CONECT C17 3 N6 C18 O3 CONECT C18 4 C17 H25 H26 H27 CONECT O3 1 C17 CONECT C4 4 C1 N3 H28 H29 CONECT N3 3 C4 N4 C5 CONECT N4 2 N3 N5 CONECT N5 2 N4 C10 CONECT C10 3 N5 C5 C9 CONECT C5 3 N3 C10 C6 CONECT C9 3 C10 C8 H30 CONECT C8 3 C9 C7 H31 CONECT C7 3 C8 C6 H32 CONECT C6 3 C5 C7 H33 CONECT H1 1 C2 CONECT H2 1 N2 CONECT H3 1 C25 CONECT H4 1 C25 CONECT H5 1 C25 CONECT H6 1 C27 CONECT H7 1 C27 CONECT H8 1 C28 CONECT H9 1 C28 CONECT H10 1 C28 CONECT H11 1 C26 CONECT H12 1 C26 CONECT H13 1 C26 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C12 CONECT H21 1 C13 CONECT H22 1 C16 CONECT H23 1 C15 CONECT H24 1 N6 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C4 CONECT H29 1 C4 CONECT H30 1 C9 CONECT H31 1 C8 CONECT H32 1 C7 CONECT H33 1 C6 END HET 23H 71 HETNAM 23H N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[( HETNAM 2 23H 1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol HETNAM 3 23H -2-yl)-2-oxoethyl]acetamide FORMUL 23H C28 H33 N7 O3 RESIDUE 23I 104 CONECT O4 1 C45 CONECT C11 3 C12 C16 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 C17 CONECT C20 4 S2 H201 H202 H203 CONECT C21 3 N21 O21 C23 CONECT C22 3 C27 O22 N3 CONECT C24 3 C23 C25 H24 CONECT C27 3 C22 C26 C28 CONECT C30 3 C38 O32 N4 CONECT C31 4 C32 C33 N3 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 H331 H332 CONECT C34 4 C33 C35 C36 H34 CONECT C35 4 C34 H351 H352 H353 CONECT C17 4 C16 C18 N21 H17 CONECT C18 4 C17 H181 H182 H183 CONECT N21 3 C21 C17 HN21 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 C26 N22 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 H291 H292 H293 CONECT S2 4 C20 N22 O23 O24 CONECT O23 1 S2 CONECT O24 1 S2 CONECT O22 1 C22 CONECT N3 3 C22 C31 HN3 CONECT C36 4 C34 H361 H362 H363 CONECT C37 4 C32 C38 H371 H372 CONECT C38 4 C30 C37 C39 H38 CONECT C39 4 C38 H391 H392 H393 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C42 C45 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 H431 H432 H433 CONECT C44 4 C42 H441 H442 H443 CONECT C45 3 O4 C41 N5 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C53 C52 H51 CONECT C53 4 C51 H531 H532 H533 CONECT C52 4 C51 H521 H522 H523 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H331 1 C33 CONECT H332 1 C33 CONECT H34 1 C34 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H17 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HN3 1 N3 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 CONECT H371 1 C37 CONECT H372 1 C37 CONECT H38 1 C38 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H433 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT HN5 1 N5 CONECT H51 1 C51 CONECT H531 1 C53 CONECT H532 1 C53 CONECT H533 1 C53 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 23I 104 HETNAM 23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROP HETNAM 2 23I YLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOP HETNAM 3 23I ENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENY HETNAM 4 23I LETHYL]ISOPHTHALAMIDE FORMUL 23I C36 H55 N5 O7 S1 RESIDUE 23J 18 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 H3 CONECT C04 3 C03 C05 S12 CONECT C05 3 C04 C06 C07 CONECT C06 3 C01 C05 H4 CONECT C07 3 C05 O08 C09 CONECT O08 1 C07 CONECT C09 3 C07 O10 O11 CONECT O10 2 C09 H5 CONECT O11 1 C09 CONECT S12 2 C04 H6 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C03 CONECT H4 1 C06 CONECT H5 1 O10 CONECT H6 1 S12 END HET 23J 18 HETNAM 23J oxo(2-sulfanylphenyl)acetic acid FORMUL 23J C8 H6 O3 S1 RESIDUE 23K 74 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 S9 CONECT C6 3 C1 C5 H3 CONECT F7 1 C2 CONECT C8 4 C4 C15 H4 H5 CONECT S9 4 C5 N10 O11 O12 CONECT N10 3 S9 C13 C14 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 4 N10 C17 H6 H7 CONECT C14 4 N10 C15 H8 H9 CONECT C15 4 C8 C14 C16 H10 CONECT C16 4 C15 C34 C35 H11 CONECT C17 4 C13 C18 O19 H12 CONECT C18 4 C17 N20 C21 H13 CONECT O19 2 C17 H14 CONECT N20 3 C18 C28 H15 CONECT C21 4 C18 C22 H16 H17 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C24 C26 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C22 C26 H22 CONECT C28 3 N20 N29 O30 CONECT N29 3 C28 C31 H23 CONECT O30 1 C28 CONECT C31 4 N29 C32 C33 C36 CONECT C32 4 C31 H24 H25 H26 CONECT C33 4 C31 H27 H28 H29 CONECT C34 4 C16 H30 H31 H32 CONECT C35 4 C16 H33 H34 H35 CONECT C36 4 C31 H36 H37 H38 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 O19 CONECT H15 1 N20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 N29 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C34 CONECT H31 1 C34 CONECT H32 1 C34 CONECT H33 1 C35 CONECT H34 1 C35 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C36 CONECT H38 1 C36 END HET 23K 74 HETNAM 23K 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4- HETNAM 2 23K (propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]- HETNAM 3 23K 3-hydroxy-1-phenylbutan-2-yl}urea FORMUL 23K C27 H38 F1 N3 O4 S1 RESIDUE 23L 72 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 S9 CONECT C6 3 C1 C5 H3 CONECT F7 1 C2 CONECT C8 4 C4 C15 H4 H5 CONECT S9 4 C5 N10 O11 O12 CONECT N10 3 S9 C13 C14 CONECT O11 1 S9 CONECT O12 1 S9 CONECT C13 4 N10 C17 H6 H7 CONECT C14 4 N10 C15 H8 H9 CONECT C15 4 C8 C14 C16 H10 CONECT C16 4 C15 C36 C37 H11 CONECT C17 4 C13 C18 O19 H12 CONECT C18 4 C17 N20 C21 H13 CONECT O19 2 C17 H14 CONECT N20 3 C18 C28 H15 CONECT C21 4 C18 C22 H16 H17 CONECT C22 3 C21 C23 C27 CONECT C23 3 C22 C24 H18 CONECT C24 3 C23 C25 H19 CONECT C25 3 C24 C26 H20 CONECT C26 3 C25 C27 H21 CONECT C27 3 C22 C26 H22 CONECT C28 3 N20 O29 O30 CONECT O29 2 C28 C31 CONECT O30 1 C28 CONECT C31 4 O29 C32 C35 H23 CONECT C32 4 C31 O33 H24 H25 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H26 H27 CONECT C35 4 C31 C34 H28 H29 CONECT C36 4 C16 H30 H31 H32 CONECT C37 4 C16 H33 H34 H35 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C18 CONECT H14 1 O19 CONECT H15 1 N20 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C23 CONECT H19 1 C24 CONECT H20 1 C25 CONECT H21 1 C26 CONECT H22 1 C27 CONECT H23 1 C31 CONECT H24 1 C32 CONECT H25 1 C32 CONECT H26 1 C34 CONECT H27 1 C34 CONECT H28 1 C35 CONECT H29 1 C35 CONECT H30 1 C36 CONECT H31 1 C36 CONECT H32 1 C36 CONECT H33 1 C37 CONECT H34 1 C37 CONECT H35 1 C37 END HET 23L 72 HETNAM 23L (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-7-fluoro-1,1 HETNAM 2 23L -dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin HETNAM 3 23L -2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate FORMUL 23L C27 H35 F1 N2 O6 S1 RESIDUE 23M 34 CONECT C1 3 C2 C5 C16 CONECT C2 3 C1 N3 C13 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 C6 CONECT C5 3 C1 C4 H5 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C12 CONECT C11 3 C6 C10 H11 CONECT C12 4 C10 H121 H122 H123 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 C17 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N18 N19 CONECT N18 2 C17 HN18 CONECT N19 3 C17 H191 H192 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT H191 1 N19 CONECT H192 1 N19 END HET 23M 34 HETNAM 23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL 23M C16 H15 N3 RESIDUE 23N 26 CONECT CAH 3 CAF CAM HAH CONECT CAF 3 CAH CAE HAF CONECT CAE 3 CAF CAG HAE CONECT CAG 3 CAE CAI HAG CONECT CAI 3 CAG CAM HAI CONECT CAM 3 CAH CAI CAJ CONECT CAJ 4 CAM CAN HAJ1 HAJ2 CONECT CAN 4 CAJ CAL CAK HAN CONECT CAL 3 CAN OAD OAA CONECT OAD 1 CAL CONECT OAA 2 CAL HOAA CONECT CAK 4 CAN NAO HAK1 HAK2 CONECT NAO 3 CAK OAC OAB CONECT OAC 1 NAO CONECT OAB 1 NAO CONECT HAH 1 CAH CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAN 1 CAN CONECT HOAA 1 OAA CONECT HAK1 1 CAK CONECT HAK2 1 CAK END HET 23N 26 HETNAM 23N (2R)-2-benzyl-3-nitropropanoic acid FORMUL 23N C10 H11 N1 O4 RESIDUE 23P 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA NG H5 H6 CONECT NG 3 CB CD H7 CONECT CD 3 NG CE OE CONECT CE 4 CD CZ H8 H9 CONECT CZ 4 CE H10 H11 H12 CONECT C 3 CA O OXT CONECT O 1 C CONECT OE 1 CD CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 NG CONECT H8 1 CE CONECT H9 1 CE CONECT H10 1 CZ CONECT H11 1 CZ CONECT H12 1 CZ CONECT HXT 1 OXT END HET 23P 23 HETNAM 23P 3-(propanoylamino)-L-alanine FORMUL 23P C6 H12 N2 O3 RESIDUE 23Q 54 CONECT N1 3 C6 C2 C14 CONECT C4 4 C6 C8 C10 H4 CONECT C5 4 C8 C2 H5 H5A CONECT C6 4 N1 C4 H6 H6A CONECT C7 3 C3 C16 C12 CONECT C8 4 C4 C5 N17 H8 CONECT C10 3 C4 C15 C22 CONECT C13 3 C12 O20 C11 CONECT C15 3 C10 C18 H15 CONECT C22 3 C10 C23 H22 CONECT C24 4 F21 C18 H24 H24A CONECT C26 4 O20 H26 H26A H26B CONECT F21 1 C24 CONECT C18 3 C15 C24 C25 CONECT C25 3 C18 C23 H25 CONECT C23 3 C22 C25 H23 CONECT N17 3 C8 HN17 HN1A CONECT C2 4 N1 C5 C3 H2 CONECT C3 3 C7 C2 C9 CONECT C9 3 C3 C11 H9 CONECT C16 4 C7 C14 H16 H16A CONECT C14 4 N1 C16 H14 H14A CONECT C12 3 C7 C13 H12 CONECT O20 2 C13 C26 CONECT C11 3 C13 C9 O19 CONECT O19 2 C11 C27 CONECT C27 4 O19 H27 H27A H27B CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT HN17 1 N17 CONECT HN1A 1 N17 CONECT H2 1 C2 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H12 1 C12 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 23Q 54 HETNAM 23Q (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy- HETNAM 2 23Q 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-a HETNAM 3 23Q mine FORMUL 23Q C22 H27 F1 N2 O2 RESIDUE 23R 79 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 C4 H3 CONECT C2 4 C3 C29 C1 H2 CONECT C29 4 C2 H29 H29A H29B CONECT C1 4 C2 O1 C10 H1 CONECT O1 2 C1 HO1 CONECT C10 3 C1 C19 C5 CONECT C19 3 C10 H19 H19A CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C14 CONECT C9 4 C8 C11 H9 H9A CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C14 4 C8 C13 C15 H14 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 H18 H18A H18B CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C22 C21 O20 CONECT C22 4 C20 C23 H22 H22A CONECT C21 4 C20 H21 H21A H21B CONECT O20 2 C20 C24 CONECT C24 4 O20 C23 H24 H24A CONECT C23 4 C22 C24 C25 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C26 4 C25 C28 C27 O26 CONECT C28 4 C26 H28 H28A H28B CONECT C27 4 C26 H27 H27A H27B CONECT O26 2 C26 HO26 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 CONECT HO26 1 O26 END HET 23R 79 HETNAM 23R (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-met HETNAM 2 23R hylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-t HETNAM 3 23R riene-1,3-diol FORMUL 23R C29 H46 O4 RESIDUE 23S 24 CONECT CD2 3 CE2 CG CZ3 CONECT CE2 3 CD2 NE1 SEL CONECT NE1 3 CE2 CD1 HE1 CONECT CD1 3 NE1 CG HD1 CONECT CG 3 CD2 CD1 CB CONECT SEL 2 CE2 CZ2 CONECT CZ2 3 SEL CZ3 HZ2 CONECT CZ3 3 CD2 CZ2 HZ3 CONECT CB 4 CG CA HB1 HB2 CONECT CA 4 CB N C HA CONECT N 3 CA H H2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HE1 1 NE1 CONECT HD1 1 CD1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HB1 1 CB CONECT HB2 1 CB CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HXT 1 OXT END HET 23S 24 HETNAM 23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)-PROPIONI HETNAM 2 23S C ACID FORMUL 23S C9 H10 N2 O2 Se RESIDUE 23T 45 CONECT PA 4 O1A O2A O5' O3A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT O3A 2 PA PB CONECT PB 4 O3A O1B O2B O3B CONECT O1B 1 PB CONECT O2B 2 PB HO2B CONECT O3B 2 PB PG CONECT PG 4 O3B O1G O2G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G CONECT HO2A 1 O2A CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT HO2B 1 O2B CONECT HO1G 1 O1G CONECT HO3G 1 O3G END HET 23T 45 HETNAM 23T 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE FORMUL 23T C10 H17 N2 O13 P3 RESIDUE 23U 61 CONECT C1 3 C2 C6 C8 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C8 C23 C27 CONECT C8 4 C1 C7 C9 H8 CONECT C9 4 C8 N2 C10 H9 CONECT N2 3 C9 HN2 HN2A CONECT C10 3 C9 O32 N1 CONECT O32 1 C10 CONECT N1 3 C10 C11 C14 CONECT C11 4 N1 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 N1 C13 C15 H14 CONECT C15 3 C14 N23 O22 CONECT N23 3 C15 C16 HN23 CONECT C16 4 N23 C17 H16 H16A CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 CL1 CONECT C22 3 C17 C21 H22 CONECT CL1 1 C21 CONECT O22 1 C15 CONECT C23 3 C7 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C7 C26 H27 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT HN23 1 N23 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 END HET 23U 61 HETNAM 23U beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolina HETNAM 2 23U mide FORMUL 23U C27 H28 Cl1 N3 O2 RESIDUE 23V 42 CONECT C1 4 N1 C2 O5 H1 CONECT N1 3 C1 C7 HN1 CONECT S1 1 C7 CONECT CL1 1 C11 CONECT C2 4 C1 O2 C3 H2 CONECT N2 3 N3 C7 HN2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 C4 O3 H3 CONECT N3 2 N2 C8 CONECT O6 2 C6 HO6 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 O6 C5 H61 H62 CONECT O3 2 C3 HO3 CONECT C7 3 N1 S1 N2 CONECT C8 3 N3 C9 H8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H10 CONECT C11 3 CL1 C10 C12 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C9 C13 H14 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 23V 42 HETSYN 23V 3-chlorobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemi HETSYN 2 23V carbazone; N-({(2E)-2-[(3-chlorophenyl)methylidene]hydr HETSYN 3 23V azino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2-[ HETSYN 4 23V (3-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D- HETSYN 5 23V glucosylamine; N-({(2E)-2-[(3-chlorophenyl)methylidene] HETSYN 6 23V hydrazino}carbonothioyl)-glucosylamine HETNAM 23V N-({(2E)-2-[(3-chlorophenyl)methylidene]hydrazino}carbo HETNAM 2 23V nothioyl)-beta-D-glucopyranosylamine FORMUL 23V C14 H18 Cl1 N3 O5 S1 RESIDUE 23W 16 CONECT CAB 4 OAF H1 H2 H3 CONECT OAF 2 CAB CAH CONECT CAH 3 OAF OAC CAG CONECT OAC 1 CAH CONECT CAG 3 CAH CAA CAE CONECT CAA 3 CAG H4 H5 CONECT CAE 4 CAG OAD H6 H7 CONECT OAD 2 CAE H8 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAE CONECT H7 1 CAE CONECT H8 1 OAD END HET 23W 16 HETSYN 23W methyl 2-(hydroxymethyl)acrylate HETNAM 23W methyl 2-(hydroxymethyl)prop-2-enoate FORMUL 23W C5 H8 O3 RESIDUE 23X 83 CONECT C27 3 O27 C28 N27 CONECT O27 1 C27 CONECT C28 4 C27 H28 H28A H28B CONECT N27 3 C27 C22 HN27 CONECT C22 4 N27 C21 C23 H22 CONECT C21 3 C22 O22 N20 CONECT O22 1 C21 CONECT C23 4 C22 C25 C24 H23 CONECT C25 4 C23 C26 H25 H25A CONECT C24 4 C23 H24 H24A H24B CONECT C26 4 C25 H26 H26A H26B CONECT N11 3 C12 C16 S8 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 C18 H15 H15A CONECT C16 4 N11 C17 H16 H16A CONECT C17 4 C16 O18 C19 H17 CONECT C18 4 C15 H18 H18A H18B CONECT O18 2 C17 HO18 CONECT C19 4 C17 N20 C32 H19 CONECT N20 3 C21 C19 HN20 CONECT C32 4 C19 C38 H32 H32A CONECT C33 3 C34 C38 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C36 C38 H37 CONECT C38 3 C32 C33 C37 CONECT C1 3 N1 S1 H1 CONECT N1 2 C1 C2 CONECT S1 2 C1 C3 CONECT C2 3 N1 C3 C7 CONECT C3 3 S1 C2 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 H7 CONECT S8 4 N11 C5 O9 O10 CONECT O9 1 S8 CONECT O10 1 S8 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT HN27 1 N27 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT HN20 1 N20 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 END HET 23X 83 HETNAM 23X N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfony HETNAM 2 23X l)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2- HETNAM 3 23X yl]-L-isoleucinamide FORMUL 23X C30 H42 N4 O5 S2 RESIDUE 23Y 77 CONECT CG1 3 CG9 OG2 CG5 CONECT CG9 3 CG1 CG8 HCG9 CONECT CG8 3 CG9 CG7 OF1 CONECT OG2 2 CG1 CG3 CONECT CG3 4 OG2 CG4 CB6 HCG3 CONECT CG5 3 CG1 CG6 CG4 CONECT CG6 3 CG5 CG7 CD1 CONECT CG7 3 CG8 CG6 HCG7 CONECT CG4 4 CG3 CG5 CC6 HCG4 CONECT CB1 3 CB2 CB6 HCB1 CONECT CB2 3 CB1 CB3 HCB2 CONECT CB3 3 CB2 OB3 CB4 CONECT OB3 2 CB3 HOB3 CONECT CB4 3 CB3 CB5 HCB4 CONECT CB5 3 CB4 CB6 HCB5 CONECT CB6 3 CG3 CB1 CB5 CONECT CC1 3 CC2 CC6 HCC1 CONECT CC2 3 CC1 OC2 CC3 CONECT OC2 2 CC2 HOC2 CONECT CC3 3 CC2 CC4 HCC3 CONECT CC4 3 CC3 OC4 CC5 CONECT OC4 2 CC4 HOC4 CONECT CC5 3 CC4 CC6 HCC5 CONECT CC6 3 CG4 CC1 CC5 CONECT CD1 3 CG6 CD2 HCD1 CONECT CD2 3 CD1 CE5 HCD2 CONECT CE1 3 CE2 CE6 HCE1 CONECT CE2 3 CE1 OE2 CE3 CONECT OE2 2 CE2 HOE2 CONECT CE3 3 CE2 CE4 HCE3 CONECT CE4 3 CE3 CE5 HCE4 CONECT CE5 3 CD2 CE4 CE6 CONECT CE6 3 CE1 CE5 HCE6 CONECT CF5 4 OF CF4 CF6 HCF5 CONECT OF 2 CF5 CF1 CONECT CF1 4 OF OF1 CF2 HCF1 CONECT OF1 2 CG8 CF1 CONECT CF2 4 CF1 OF2 CF3 HCF2 CONECT OF2 2 CF2 HOF2 CONECT CF3 4 CF2 OF3 CF4 HCF3 CONECT OF3 2 CF3 HOF3 CONECT CF4 4 CF5 CF3 OF4 HCF4 CONECT OF4 2 CF4 HOF4 CONECT CF6 4 CF5 OF6 HF61 HF62 CONECT OF6 2 CF6 HCF6 CONECT HCG9 1 CG9 CONECT HCG3 1 CG3 CONECT HCG7 1 CG7 CONECT HCG4 1 CG4 CONECT HCB1 1 CB1 CONECT HCB2 1 CB2 CONECT HOB3 1 OB3 CONECT HCB4 1 CB4 CONECT HCB5 1 CB5 CONECT HCC1 1 CC1 CONECT HOC2 1 OC2 CONECT HCC3 1 CC3 CONECT HOC4 1 OC4 CONECT HCC5 1 CC5 CONECT HCD1 1 CD1 CONECT HCD2 1 CD2 CONECT HCE1 1 CE1 CONECT HOE2 1 OE2 CONECT HCE3 1 CE3 CONECT HCE4 1 CE4 CONECT HCE6 1 CE6 CONECT HCF5 1 CF5 CONECT HCF1 1 CF1 CONECT HCF2 1 CF2 CONECT HOF2 1 OF2 CONECT HCF3 1 CF3 CONECT HOF3 1 OF3 CONECT HCF4 1 CF4 CONECT HOF4 1 OF4 CONECT HF61 1 CF6 CONECT HF62 1 CF6 CONECT HCF6 1 OF6 END HET 23Y 77 HETSYN 23Y POLYPHENOL EPSILON-VINIFERIN GLUCOSIDE HETNAM 23Y (2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[ HETNAM 2 23Y (E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofura HETNAM 3 23Y n-6-yl beta-D-glucopyranoside FORMUL 23Y C34 H32 O11 RESIDUE 23Z 85 CONECT C1 3 O2 N3 C43 CONECT O2 1 C1 CONECT N3 3 C1 C4 C8 CONECT C4 4 N3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 3 C5 C7 N11 CONECT C7 3 C6 C8 C9 CONECT C8 4 N3 C7 H8 H8A CONECT C9 3 C7 N10 C23 CONECT N10 2 C9 N11 CONECT N11 3 C6 N10 C12 CONECT C12 4 N11 C13 H12 H12A CONECT C13 4 C12 O14 C15 H13 CONECT O14 2 C13 HO14 CONECT C15 4 C13 N16 H15 H15A CONECT N16 3 C15 C17 C21 CONECT C17 4 N16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 N16 C20 H21 H21A CONECT C22 4 C19 O42 C44 C45 CONECT C23 3 C9 C24 C28 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 C38 CONECT C27 3 C26 C28 S29 CONECT C28 3 C23 C27 H28 CONECT S29 2 C27 C30 CONECT C30 4 S29 C31 H30 H30A CONECT C31 3 C30 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 C37 CONECT C34 3 N33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 N33 C36 H37 CONECT C38 4 C26 F39 F40 F41 CONECT F39 1 C38 CONECT F40 1 C38 CONECT F41 1 C38 CONECT O42 2 C22 HO42 CONECT C43 4 C1 H43 H43A H43B CONECT C44 4 C22 H44 H44A H44B CONECT C45 4 C22 H45 H45A H45B CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT HO42 1 O42 CONECT H43 1 C43 CONECT H43A 1 C43 CONECT H43B 1 C43 CONECT H44 1 C44 CONECT H44A 1 C44 CONECT H44B 1 C44 CONECT H45 1 C45 CONECT H45A 1 C45 CONECT H45B 1 C45 END HET 23Z 85 HETSYN 23Z Thioether Acetamide P3 inhibitor HETNAM 23Z (2R)-1-{5-acetyl-3-[3-{[2-oxo-2-(1H-pyrrol-1-yl)ethyl]s HETNAM 2 23Z ulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro- HETNAM 3 23Z 1H-pyrazo lo[4,3-c]pyridin-1-yl}-3-[4-(1-hydroxy-1-meth HETNAM 4 23Z ylethyl)piperidin-1-yl]propan-2-ol FORMUL 23Z C32 H40 F3 N5 O4 S1 RESIDUE 240 62 CONECT OAD 2 CAY HOAD CONECT CAY 3 OAD OAF CBJ CONECT OAF 1 CAY CONECT CBJ 4 CAY CAC OAW HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT OAW 2 CBJ CBF CONECT CBF 3 OAW CAO CBE CONECT CAO 3 CBF CAK HAO CONECT CAK 3 CAO CAJ HAK CONECT CAJ 3 CAK CAN HAJ CONECT CAN 3 CAJ CBE HAN CONECT CBE 3 CBF CAN CAU CONECT CAU 4 CBE CBG HAU1 HAU2 CONECT CBG 3 CAU CBA CBH CONECT CBA 3 CBG CAB NBK CONECT CAB 4 CBA HAB1 HAB2 HAB3 CONECT CBH 3 CBG CAT CBI CONECT CAT 3 CBH CBC HAT CONECT CBC 3 CAT OAX CAR CONECT OAX 2 CBC CBL CONECT CBL 4 OAX FAG FAI FAH CONECT FAG 1 CBL CONECT FAI 1 CBL CONECT FAH 1 CBL CONECT CAR 3 CBC CAS HAR CONECT CAS 3 CAR CBI HAS CONECT CBI 3 CBH CAS NBK CONECT NBK 3 CBA CBI CAZ CONECT CAZ 3 NBK OAE CBD CONECT OAE 1 CAZ CONECT CBD 3 CAZ CAQ CAP CONECT CAQ 3 CBD CAM HAQ CONECT CAM 3 CAQ CBB HAM CONECT CAP 3 CBD CAL HAP CONECT CAL 3 CAP CBB HAL CONECT CBB 3 CAM CAL OAV CONECT OAV 2 CBB CAA CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT HOAD 1 OAD CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAO 1 CAO CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAN 1 CAN CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAQ 1 CAQ CONECT HAM 1 CAM CONECT HAP 1 CAP CONECT HAL 1 CAL CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 240 62 HETSYN 240 MRL20 HETNAM 240 (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 240 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 240 C28 H24 F3 N1 O6 RESIDUE 241 62 CONECT CAA 4 OAV HAA1 HAA2 HAA3 CONECT OAV 2 CAA CBC CONECT CBC 3 OAV CAM CAN CONECT CAM 3 CBC CAO HAM CONECT CAO 3 CAM CBF HAO CONECT CAN 3 CBC CAP HAN CONECT CAP 3 CAN CBF HAP CONECT CBF 3 CAO CAP CAZ CONECT CAZ 3 CBF OAE NBK CONECT OAE 1 CAZ CONECT NBK 3 CAZ CBB CBI CONECT CBB 3 NBK CAB CBG CONECT CAB 4 CBB HAB1 HAB2 HAB3 CONECT CBI 3 NBK CAR CBH CONECT CAR 3 CBI CAQ HAR CONECT CAQ 3 CAR CBE HAQ CONECT CBE 3 CAQ OAX CAT CONECT OAX 2 CBE CBL CONECT CBL 4 OAX FAI FAG FAH CONECT FAI 1 CBL CONECT FAG 1 CBL CONECT FAH 1 CBL CONECT CAT 3 CBE CBH HAT CONECT CBH 3 CBI CAT CBG CONECT CBG 3 CBB CBH CAU CONECT CAU 4 CBG CBA HAU1 HAU2 CONECT CBA 3 CAU CAS CAK CONECT CAS 3 CBA CBD HAS CONECT CAK 3 CBA CAJ HAK CONECT CAJ 3 CAK CAL HAJ CONECT CAL 3 CAJ CBD HAL CONECT CBD 3 CAS CAL OAW CONECT OAW 2 CBD CBJ CONECT CBJ 4 OAW CAC CAY HBJ CONECT CAC 4 CBJ HAC1 HAC2 HAC3 CONECT CAY 3 CBJ OAD OAF CONECT OAD 2 CAY HOAD CONECT OAF 1 CAY CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAM 1 CAM CONECT HAO 1 CAO CONECT HAN 1 CAN CONECT HAP 1 CAP CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAR 1 CAR CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU1 1 CAU CONECT HAU2 1 CAU CONECT HAS 1 CAS CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HBJ 1 CBJ CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HOAD 1 OAD END HET 241 62 HETSYN 241 MRL24 HETNAM 241 (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROM HETNAM 2 241 ETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID FORMUL 241 C28 H24 F3 N1 O6 RESIDUE 242 48 CONECT C4 3 C2 N3 H4 CONECT C2 3 C4 C3 C8 CONECT C3 3 C2 N2 C11 CONECT N2 2 C3 C1 CONECT C1 3 N2 N3 N15 CONECT N3 2 C4 C1 CONECT C8 3 C2 C9 H8 CONECT C9 3 C8 C10 C16 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT N15 3 C1 H151 H152 CONECT C16 3 C9 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C29 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C16 C20 C25 CONECT C25 4 C21 H251 H252 H253 CONECT C29 3 C18 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C32 HN31 CONECT C32 3 N31 C33 C37 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 C5 CONECT C35 3 C34 C36 H35 CONECT C36 3 C35 C37 H36 CONECT C37 3 C32 C36 H37 CONECT C5 4 C34 F3 F1 F2 CONECT F3 1 C5 CONECT F1 1 C5 CONECT F2 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT HN31 1 N31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 END HET 242 48 HETSYN 242 AMINOQUINAZOLINE 1 HETNAM 242 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETH HETNAM 2 242 YL)PHENYL]BENZAMIDE FORMUL 242 C23 H17 F3 N4 O1 RESIDUE 243 53 CONECT OAS 2 CAA HOAS CONECT CAA 3 OAS OAT CAB CONECT OAT 1 CAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAE HAD HADA CONECT CAE 4 CAD CAF HAE HAEA CONECT CAF 4 CAE CAG HAF HAFA CONECT CAG 4 CAF CAH HAG HAGA CONECT CAH 4 CAG CAI HAH HAHA CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAK CAM HAL CONECT CAM 4 CAL OAU CAN HAM CONECT OAU 2 CAM HOAU CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ HAR HARA HARB CONECT HOAS 1 OAS CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAF 1 CAF CONECT HAFA 1 CAF CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HOAU 1 OAU CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HARB 1 CAR END HET 243 53 HETNAM 243 (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid FORMUL 243 C18 H32 O3 RESIDUE 244 31 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C13 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O12 CONECT O9 2 C3 C10 CONECT C10 3 O9 C11 C18 CONECT C11 3 C4 C10 H11 CONECT O12 2 C6 H12 CONECT C13 4 C2 C14 H131 H132 CONECT C14 2 C13 N17 CONECT N17 1 C14 CONECT C18 3 C10 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 O28 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O28 2 C21 H28 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H12 1 O12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H28 1 O28 END HET 244 31 HETNAM 244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETON HETNAM 2 244 ITRILE FORMUL 244 C16 H11 N1 O3 RESIDUE 245 27 CONECT CL7 1 C7 CONECT C1 3 O1 N2 N9 CONECT O1 1 C1 CONECT N2 3 C1 C3 HN2 CONECT C3 3 N2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 C5 C7 CONECT C7 3 CL7 N6 C8 CONECT C8 3 C3 C7 H8 CONECT N9 3 C1 C10 HN9 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN2 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H8 1 C8 CONECT HN9 1 N9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 245 27 HETNAM 245 1-(2-chloropyridin-4-yl)-3-phenylurea FORMUL 245 C12 H10 Cl1 N3 O1 RESIDUE 246 30 CONECT CL5 1 C5 CONECT C1 3 O1 N2 N3 CONECT O1 1 C1 CONECT N2 3 C1 C9 HN2 CONECT C3 3 N3 C4 C8 CONECT N3 3 C1 C3 HN3 CONECT C4 3 C3 C5 H4 CONECT C5 3 CL5 C4 N6 CONECT N6 2 C5 C7 CONECT C7 3 N6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT C9 4 N2 C10 H91 H92 CONECT C10 3 C9 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 END HET 246 30 HETNAM 246 1-benzyl-3-(2-chloropyridin-4-yl)urea FORMUL 246 C13 H12 Cl1 N3 O1 RESIDUE 247 24 CONECT CAB 3 CAD CAA HAB CONECT CAD 3 CAB CAE HAD CONECT CAE 3 CAD OAK CAF CONECT OAK 2 CAE HOAK CONECT CAF 3 CAE CAC HAF CONECT CAC 3 CAF CAA HAC CONECT CAA 3 CAB CAC CAG CONECT CAG 4 CAA NAJ CAH HAG CONECT NAJ 3 CAG HAJ1 HAJ2 CONECT CAH 4 CAG CAI F1 F2 CONECT CAI 3 CAH OAM OAL CONECT OAM 1 CAI CONECT OAL 2 CAI HOAL CONECT F1 1 CAH CONECT F2 1 CAH CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HOAK 1 OAK CONECT HAF 1 CAF CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAJ1 1 NAJ CONECT HAJ2 1 NAJ CONECT HOAL 1 OAL END HET 247 24 HETNAM 247 (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic HETNAM 2 247 acid FORMUL 247 C9 H9 F2 N O3 RESIDUE 24A 61 CONECT C0A 4 C1A H0A1 H0A2 H0A3 CONECT C1A 4 C0A N9A H1A1 H1A2 CONECT N9A 3 C1A C4A C8A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A CS4 CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A N6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT N6A 3 C6A CR1 H6A CONECT CR1 3 N6A CR2 CR6 CONECT CR2 3 CR1 CR3 HR2 CONECT CR3 3 CR2 CR4 HR3 CONECT CR4 3 CR3 CR5 PA CONECT CR5 3 CR4 CR6 HR5 CONECT CR6 3 CR1 CR5 HR6 CONECT PA 4 CR4 OA1 OA2 CAB CONECT OA1 2 PA HA1 CONECT OA2 1 PA CONECT CAB 4 PA PB HAB1 HAB2 CONECT PB 4 CAB OB1 OB2 OB3 CONECT OB1 2 PB HB1 CONECT OB2 2 PB HB2 CONECT OB3 1 PB CONECT NS1 3 CS1 HS11 HS12 CONECT CS1 4 NS1 CS2 CS6 HS1 CONECT CS2 4 CS1 CS3 HS21 HS22 CONECT CS3 4 CS2 CS4 HS31 HS32 CONECT CS4 4 C2A CS3 CS5 HS4 CONECT CS5 4 CS4 CS6 HS51 HS52 CONECT CS6 4 CS1 CS5 HS61 HS62 CONECT H0A1 1 C0A CONECT H0A2 1 C0A CONECT H0A3 1 C0A CONECT H1A1 1 C1A CONECT H1A2 1 C1A CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT HR2 1 CR2 CONECT HR3 1 CR3 CONECT HR5 1 CR5 CONECT HR6 1 CR6 CONECT HA1 1 OA1 CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT HS11 1 NS1 CONECT HS12 1 NS1 CONECT HS1 1 CS1 CONECT HS21 1 CS2 CONECT HS22 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS4 1 CS4 CONECT HS51 1 CS5 CONECT HS52 1 CS5 CONECT HS61 1 CS6 CONECT HS62 1 CS6 END HET 24A 61 HETNAM 24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMIN HETNAM 2 24A O}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID FORMUL 24A C20 H28 N6 O5 P2 RESIDUE 24B 16 CONECT F2 1 C2 CONECT F4 1 C4 CONECT O1 2 C7 HO1 CONECT C1 3 C2 C6 C7 CONECT C2 3 F2 C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 F4 C3 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 O1 C1 H71 H72 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 END HET 24B 16 HETSYN 24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHY HETSYN 2 24B L)BENZENE HETNAM 24B (2,4-DIFLUOROPHENYL)METHANOL FORMUL 24B C7 H6 F2 O1 RESIDUE 24D 43 CONECT CL1 1 C2 CONECT C2 3 CL1 C3 C25 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C23 CONECT C6 4 C5 N7 H6 H6A CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 C15 CONECT C11 4 N10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 O16 H13 CONECT C14 4 C13 C15 H14 H14A CONECT C15 4 N10 C14 H15 H15A CONECT O16 2 C13 C17 CONECT C17 3 O16 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 N22 H21 CONECT N22 2 C17 C21 CONECT C23 3 C5 CL24 C25 CONECT CL24 1 C23 CONECT C25 3 C2 C23 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT HN7 1 N7 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H25 1 C25 END HET 24D 43 HETSYN 24D 4-(Pyrimidin-2-yloxy)-piperidine-1-carboxylic acid 2,4- HETSYN 2 24D dichloro-benzylamide HETNAM 24D N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine- HETNAM 2 24D 1-carboxamide FORMUL 24D C17 H18 Cl2 N4 O2 RESIDUE 24E 42 CONECT C18 3 C19 C17 H1 CONECT C19 3 C18 C22 H2 CONECT C22 3 C19 O3 C21 CONECT O3 2 C22 H3 CONECT C21 3 C22 C20 H4 CONECT C20 3 C21 C17 H5 CONECT C17 3 C18 C20 C16 CONECT C16 4 C17 C10 H6 H7 CONECT C10 3 C16 N1 C9 CONECT N1 3 C10 C11 H8 CONECT C9 3 C10 O1 C8 CONECT O1 2 C9 C4 CONECT C4 3 O1 C6 C2 CONECT C6 3 C4 C5 H9 CONECT C5 3 C6 C3 H10 CONECT C3 3 C5 C1 H11 CONECT C1 3 C3 C2 H12 CONECT C2 3 C4 C1 C7 CONECT C7 3 C2 O2 C8 CONECT O2 1 C7 CONECT C8 3 C9 C7 C11 CONECT C11 3 N1 C8 C12 CONECT C12 3 C11 S1 C13 CONECT S1 2 C12 C15 CONECT C15 3 S1 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H15 CONECT H1 1 C18 CONECT H2 1 C19 CONECT H3 1 O3 CONECT H4 1 C21 CONECT H5 1 C20 CONECT H6 1 C16 CONECT H7 1 C16 CONECT H8 1 N1 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C3 CONECT H12 1 C1 CONECT H13 1 C15 CONECT H14 1 C14 CONECT H15 1 C13 END HET 24E 42 HETNAM 24E 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyr HETNAM 2 24E rol-9(2H)-one FORMUL 24E C22 H15 N1 O3 S1 RESIDUE 24F 64 CONECT C01 3 C02 C06 O07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C05 C09 CONECT C05 3 C04 C06 H05 CONECT C06 3 C01 C05 H06 CONECT O07 2 C01 C08 CONECT C08 4 O07 C28 H08 H08A CONECT C09 3 C04 C10 S13 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 S13 S14 CONECT S13 2 C09 C12 CONECT S14 4 C12 N15 O16 O17 CONECT N15 3 S14 C18 HN15 CONECT O16 1 S14 CONECT O17 1 S14 CONECT C18 4 N15 C19 C22 H18 CONECT C19 3 C18 OM0 O21 CONECT OM0 2 C19 HOM0 CONECT O21 1 C19 CONECT C22 4 C18 C23 C27 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 N25 H24 H24A CONECT N25 3 C24 C26 C29 CONECT C26 4 N25 C27 H26 H26A CONECT C27 4 C22 C26 H27 H27A CONECT C28 4 C08 H28 H28A H28B CONECT C29 3 N25 O30 O31 CONECT O30 2 C29 C32 CONECT O31 1 C29 CONECT C32 4 O30 C33 C34 H32 CONECT C33 4 C32 H33 H33A H33B CONECT C34 4 C32 H34 H34A H34B CONECT H02 1 C02 CONECT H03 1 C03 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H08 1 C08 CONECT H08A 1 C08 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HN15 1 N15 CONECT H18 1 C18 CONECT HOM0 1 OM0 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H28B 1 C28 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT H34B 1 C34 END HET 24F 64 HETNAM 24F (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino) HETNAM 2 24F {1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic ac HETNAM 3 24F id FORMUL 24F C23 H30 N2 O7 S2 RESIDUE 24G 103 CONECT C36 3 C37 C35 H1 CONECT C37 3 C36 N32 H2 CONECT C35 3 C36 N34 O39 CONECT C33 3 N34 N32 O38 CONECT C13 3 C14 O15 O10 CONECT C3 4 C2 C4 N11 H3 CONECT C2 4 C3 C1 O10 H4 CONECT C1 4 C2 C6 O9 H5 CONECT C26 4 C27 C25 O30 H6 CONECT C27 4 C26 C28 O31 H7 CONECT C25 4 C26 C24 O29 H8 CONECT C6 4 C1 C7 O5 H9 CONECT C28 4 C27 N32 O29 H10 CONECT C4 4 C3 O5 O12 H11 CONECT C52 4 C51 H12 H13 H14 CONECT C14 4 C13 C40 H15 H16 CONECT C24 4 C25 O23 H17 H18 CONECT C7 4 C6 O8 H19 H20 CONECT C51 4 C52 C50 H21 H22 CONECT C50 4 C51 C49 H23 H24 CONECT C49 4 C50 C48 H25 H26 CONECT C48 4 C49 C47 H27 H28 CONECT C47 4 C48 C46 H29 H30 CONECT C46 4 C47 C45 H31 H32 CONECT C45 4 C46 C44 H33 H34 CONECT C44 4 C45 C43 H35 H36 CONECT C43 4 C44 C42 H37 H38 CONECT C42 4 C43 C40 H39 H40 CONECT C40 4 C14 C42 O41 H41 CONECT N34 3 C35 C33 H42 CONECT N32 3 C37 C33 C28 CONECT N11 3 C3 H43 H44 CONECT O39 1 C35 CONECT O38 1 C33 CONECT O15 1 C13 CONECT O18 2 P16 H46 CONECT O21 2 P20 H47 CONECT O29 2 C25 C28 CONECT O5 2 C6 C4 CONECT O9 2 C1 H48 CONECT O30 2 C26 H49 CONECT O31 2 C27 H50 CONECT O8 2 C7 H51 CONECT O41 2 C40 H52 CONECT O17 1 P16 CONECT O22 1 P20 CONECT O10 2 C13 C2 CONECT O12 2 C4 P16 CONECT O23 2 C24 P20 CONECT O19 2 P16 P20 CONECT P16 4 O18 O17 O12 O19 CONECT P20 4 O21 O22 O23 O19 CONECT H1 1 C36 CONECT H2 1 C37 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C1 CONECT H6 1 C26 CONECT H7 1 C27 CONECT H8 1 C25 CONECT H9 1 C6 CONECT H10 1 C28 CONECT H11 1 C4 CONECT H12 1 C52 CONECT H13 1 C52 CONECT H14 1 C52 CONECT H15 1 C14 CONECT H16 1 C14 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C51 CONECT H22 1 C51 CONECT H23 1 C50 CONECT H24 1 C50 CONECT H25 1 C49 CONECT H26 1 C49 CONECT H27 1 C48 CONECT H28 1 C48 CONECT H29 1 C47 CONECT H30 1 C47 CONECT H31 1 C46 CONECT H32 1 C46 CONECT H33 1 C45 CONECT H34 1 C45 CONECT H35 1 C44 CONECT H36 1 C44 CONECT H37 1 C43 CONECT H38 1 C43 CONECT H39 1 C42 CONECT H40 1 C42 CONECT H41 1 C40 CONECT H42 1 N34 CONECT H43 1 N11 CONECT H44 1 N11 CONECT H46 1 O18 CONECT H47 1 O21 CONECT H48 1 O9 CONECT H49 1 O30 CONECT H50 1 O31 CONECT H51 1 O8 CONECT H52 1 O41 END HET 24G 103 HETSYN 24G (2R,3R,4R,5S,6R)-3-amino-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)- HETSYN 2 24G 5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydro HETSYN 3 24G xytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy} HETSYN 4 24G (hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tet HETSYN 5 24G rahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate HETNAM 24G uridine-5'-diphosphate-3-O-(R-3-hydroxymyristoyl)-gluco HETNAM 2 24G samine FORMUL 24G C29 H51 N3 O18 P2 RESIDUE 24H 35 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 O6 N1 CONECT C8 3 N7 N9 H8 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C4 C2 CONECT N9 3 C4 C8 CAJ CONECT CAJ 4 N9 CAS HAJ HAJA CONECT CAS 4 CAJ CAH OAN HAS CONECT CAH 4 CAS OAD HAH HAHA CONECT OAD 2 CAH HOAD CONECT OAN 2 CAS CAI CONECT CAI 4 OAN PAU HAI HAIA CONECT PAU 4 CAI OAE OAF OAC CONECT OAE 1 PAU CONECT OAF 2 PAU HOAF CONECT OAC 2 PAU HOAC CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAS 1 CAS CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HOAD 1 OAD CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HOAF 1 OAF CONECT HOAC 1 OAC END HET 24H 35 HETNAM 24H {[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(h HETNAM 2 24H ydroxymethyl)ethoxy]methyl}phosphonic acid FORMUL 24H C9 H14 N5 O6 P1 RESIDUE 24I 37 CONECT O5 1 C14 CONECT C14 3 O5 O6 C13 CONECT O6 2 C14 H6 CONECT C13 4 C14 C12 H131 H132 CONECT C12 4 C13 C10 H121 H122 CONECT C10 4 C12 C9 C7 H10 CONECT C9 3 C10 O4 O3 CONECT O4 2 C9 H4 CONECT O3 1 C9 CONECT C7 4 C10 P1 H7C1 H7C2 CONECT P1 4 C7 O1 O2 C6 CONECT O1 1 P1 CONECT O2 2 P1 H20 CONECT C6 4 P1 C8 H6C1 H6C2 CONECT C8 3 C6 C5 C4 CONECT C5 3 C8 C3 H5 CONECT C3 3 C5 C1 H3 CONECT C4 3 C8 C2 HA CONECT C2 3 C4 C1 H2 CONECT C1 3 C3 C2 I CONECT I 1 C1 CONECT H6 1 O6 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H10 1 C10 CONECT H4 1 O4 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H20 1 O2 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HA 1 C4 CONECT H2 1 C2 END HET 24I 37 HETNAM 24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANE HETNAM 2 24I DIOIC ACID FORMUL 24I C13 H16 I1 O6 P1 RESIDUE 24K 52 CONECT C01 4 C02 H013 H012 H011 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H032 H031 CONECT C04 4 C03 N05 H042 H041 CONECT N05 3 C04 C06 H051 CONECT C06 3 N05 N07 N19 CONECT N07 2 C06 C08 CONECT C08 3 N07 C09 H081 CONECT C09 3 C08 C10 C20 CONECT C10 3 C09 N11 N19 CONECT N11 3 C10 C12 H111 CONECT C12 4 N11 C13 C18 H121 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H142 H141 CONECT C15 4 C14 O16 C17 H151 CONECT O16 2 C15 H161 CONECT C17 4 C15 C18 H172 H171 CONECT C18 4 C12 C17 H181 H182 CONECT N19 2 C06 C10 CONECT C20 3 C09 C21 N25 CONECT C21 3 C20 C22 H211 CONECT C22 3 C21 C23 H221 CONECT C23 3 C22 C24 H231 CONECT C24 3 C23 N25 H241 CONECT N25 2 C20 C24 CONECT H013 1 C01 CONECT H012 1 C01 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H032 1 C03 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 N05 CONECT H081 1 C08 CONECT H111 1 N11 CONECT H121 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H142 1 C14 CONECT H141 1 C14 CONECT H151 1 C15 CONECT H161 1 O16 CONECT H172 1 C17 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H221 1 C22 CONECT H231 1 C23 CONECT H241 1 C24 END HET 24K 52 HETNAM 24K trans-4-{[2-(butylamino)-5-(pyridin-2-yl)pyrimidin-4-yl HETNAM 2 24K ]amino}cyclohexanol FORMUL 24K C19 H27 N5 O1 RESIDUE 24L 71 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 O3 C4 CONECT O3 1 C2 CONECT C4 3 C2 C5 C9 CONECT C5 3 C4 C6 O18 CONECT C6 4 C5 C7 C12 C17 CONECT C7 3 C6 C8 O10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 O19 CONECT O10 2 C7 C11 CONECT C11 3 O10 C12 C16 CONECT C12 3 C6 C11 C13 CONECT C13 3 C12 C14 O20 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 O21 CONECT C16 3 C11 C15 C23 CONECT C17 4 C6 H17 H17A H17B CONECT O18 1 C5 CONECT O19 2 C9 HO19 CONECT O20 2 C13 HO20 CONECT O21 2 C15 C22 CONECT C22 4 O21 H22 H22A H22B CONECT C23 3 C16 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C26 HN25 CONECT C26 4 N25 C27 H26 H26A CONECT C27 3 C26 C28 C32 CONECT C28 3 C27 C29 C36 CONECT C29 3 C28 C30 C33 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 C37 CONECT C32 3 C27 C31 H32 CONECT C33 3 C29 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 H35 CONECT C36 3 C28 C35 H36 CONECT C37 4 C31 C38 H37 H37A CONECT C38 4 C37 C39 H38 H38A CONECT C39 4 C38 C40 H39 H39A CONECT C40 3 C39 O41 O42 CONECT O41 2 C40 H41 CONECT O42 1 C40 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT HO19 1 O19 CONECT HO20 1 O20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT HN25 1 N25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H38 1 C38 CONECT H38A 1 C38 CONECT H39 1 C39 CONECT H39A 1 C39 CONECT H8 1 C8 CONECT H41 1 O41 END HET 24L 71 HETNAM 24L 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-meth HETNAM 2 24L yl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}am HETNAM 3 24L ino)methyl]naphthalen-2-yl}butanoic acid FORMUL 24L C32 H29 N1 O9 RESIDUE 24M 39 CONECT N 3 CA H H2 CONECT CA 4 N C5 C36 HA CONECT C5 4 CA O7 C9 H5 CONECT O7 2 C5 HO7 CONECT C9 4 C5 C11 C19 H9 CONECT C11 4 C9 C13 C H11 CONECT C13 4 C11 C16 H131 H132 CONECT C16 4 C13 C19 H161 H162 CONECT C19 4 C9 C16 H191 H192 CONECT C 3 C11 O OXT CONECT O 1 C CONECT C36 4 CA C39 H361 H362 CONECT C39 4 C36 C41 C45 H39 CONECT C41 4 C39 H411 H412 H413 CONECT C45 4 C39 H451 H452 H453 CONECT H 1 N CONECT HA 1 CA CONECT H5 1 C5 CONECT HO7 1 O7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H39 1 C39 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H453 1 C45 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 24M 39 HETNAM 24M (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]cyc HETNAM 2 24M lopentanecarboxylic acid FORMUL 24M C12 H23 N O3 RESIDUE 24N 60 CONECT C4 3 C5 N3 NAG CONECT C5 3 C4 C6 CAI CONECT C6 3 C5 N1 NAJ CONECT N1 2 C6 C2 CONECT N3 2 C4 C2 CONECT C2 3 N1 N3 H1 CONECT CAI 3 C5 CAK NAH CONECT CAK 3 CAI CAU NAX CONECT CAL 4 CAM CAQ NAG H2 CONECT CAM 4 CAL CAN H3 H4 CONECT CAN 4 CAM CAO H5 H6 CONECT CAO 4 CAN NAP H7 H8 CONECT CAQ 4 CAL NAP H9 H10 CONECT CAR 3 CAT NAP OAS CONECT CAT 4 CAR CBI H11 H12 CONECT CAU 3 CAK NAV H13 CONECT CAY 4 CAZ NAV H14 H15 CONECT CAZ 4 CAY CBA FBG FBH CONECT CBA 3 CAZ CBB CBF CONECT CBB 3 CBA CBC H16 CONECT CBC 3 CBB CBD H17 CONECT CBD 3 CBC CBE H18 CONECT CBE 3 CBD CBF H19 CONECT CBF 3 CBA CBE H20 CONECT CBI 4 CAT H21 H22 H23 CONECT FBG 1 CAZ CONECT FBH 1 CAZ CONECT NAG 3 C4 CAL NAH CONECT NAH 2 CAI NAG CONECT NAJ 3 C6 H24 H25 CONECT NAP 3 CAO CAQ CAR CONECT NAV 3 CAU CAY NAW CONECT NAW 2 NAV NAX CONECT NAX 2 CAK NAW CONECT OAS 1 CAR CONECT H1 1 C2 CONECT H2 1 CAL CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAN CONECT H6 1 CAN CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 CAT CONECT H12 1 CAT CONECT H13 1 CAU CONECT H14 1 CAY CONECT H15 1 CAY CONECT H16 1 CBB CONECT H17 1 CBC CONECT H18 1 CBD CONECT H19 1 CBE CONECT H20 1 CBF CONECT H21 1 CBI CONECT H22 1 CBI CONECT H23 1 CBI CONECT H24 1 NAJ CONECT H25 1 NAJ END HET 24N 60 HETNAM 24N 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-pheny HETNAM 2 24N l-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1- HETNAM 3 24N yl]piperidin-1-yl]propan-1-one FORMUL 24N C23 H25 F2 N9 O RESIDUE 24O 38 CONECT N 3 CA H H2 CONECT CA 4 N C43 C92 HA CONECT C43 4 CA O45 C47 H43 CONECT O45 2 C43 H45 CONECT C47 4 C43 C49 C55 H47 CONECT C49 4 C47 C51 C H49 CONECT C51 4 C49 C54 H511 H512 CONECT C54 3 C51 C55 O58 CONECT C55 4 C47 C54 H551 H552 CONECT O58 1 C54 CONECT C 3 C49 O OXT CONECT O 1 C CONECT C92 4 CA C95 H921 H922 CONECT C95 4 C92 C97 C98 H95 CONECT C97 4 C95 H971 H972 H973 CONECT C98 4 C95 H981 H982 H983 CONECT H 1 N CONECT HA 1 CA CONECT H43 1 C43 CONECT H45 1 O45 CONECT H47 1 C47 CONECT H49 1 C49 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H95 1 C95 CONECT H971 1 C97 CONECT H972 1 C97 CONECT H973 1 C97 CONECT H981 1 C98 CONECT H982 1 C98 CONECT H983 1 C98 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 24O 38 HETNAM 24O (1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4- HETNAM 2 24O oxocyclopentanecarboxylic acid FORMUL 24O C12 H21 N O4 RESIDUE 24P 41 CONECT CAB 3 CAA CAC HAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAF CAD HAE CONECT CAD 3 CAE CAC HAD CONECT CAC 3 CAB CAD CAG CONECT CAG 4 CAC CAH HAG HAGA CONECT CAH 3 CAG CAM CAI CONECT CAM 3 CAH CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAI 3 CAH CAJ HAI CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAL CAJ OAN CONECT OAN 2 CAK CAO CONECT CAO 4 OAN CAP HAO HAOA CONECT CAP 4 CAO CAQ NAT HAP CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR NAT HAS HASA CONECT NAT 3 CAP CAS HNAT CONECT HAB 1 CAB CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HNAT 1 NAT END HET 24P 41 HETNAM 24P (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine FORMUL 24P C18 H21 N1 O1 RESIDUE 24Q 67 CONECT C10 3 C09 C11 H101 CONECT C17 3 N16 C18 C19 CONECT C20 3 C21 C19 H201 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C18 H221 CONECT C24 3 C26 C23 C27 CONECT C26 3 C24 C25 H261 CONECT C28 3 C27 C29 H281 CONECT C01 4 C02 C06 H011 H012 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 C07 H031 CONECT C04 4 C03 C05 H041 H042 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C01 C05 H061 H062 CONECT C07 4 C03 C08 H071 H072 CONECT C08 3 C07 C09 N13 CONECT C09 3 C10 C08 H091 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 C14 CONECT N13 2 C08 C12 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H161 CONECT C18 3 C17 C22 C23 CONECT C19 3 C17 C20 H191 CONECT C23 4 C24 C18 H231 H232 CONECT C25 3 C26 C29 H251 CONECT C27 3 C24 C28 H271 CONECT C29 3 C28 C25 H291 CONECT C30 3 C21 O31 N32 CONECT O31 1 C30 CONECT N32 3 C30 S33 H1 CONECT S33 4 N32 O34 O35 C36 CONECT O34 1 S33 CONECT O35 1 S33 CONECT C36 4 S33 H361 H362 H363 CONECT H101 1 C10 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H161 1 N16 CONECT H191 1 C19 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H1 1 N32 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H363 1 C36 END HET 24Q 67 HETNAM 24Q 6-(cyclohexylmethyl)-N-[4-(methylsulfonylcarbamoyl)-2-( HETNAM 2 24Q phenylmethyl)phenyl]pyridine-2-carboxamide FORMUL 24Q C28 H31 N3 O4 S1 RESIDUE 24R 53 CONECT C 3 C1 N4 H CONECT C1 3 C C2 C14 CONECT C2 3 C1 N H2 CONECT N 2 C2 C3 CONECT C3 3 N N4 C6 CONECT N4 3 C C3 N5 CONECT N5 2 N4 C7 CONECT C6 3 C3 C7 C8 CONECT C7 3 N5 C6 H7 CONECT C8 3 C6 C9 C11 CONECT C9 3 C8 S H9 CONECT S 2 C9 C10 CONECT C10 3 S C11 C12 CONECT C11 3 C8 C10 H11 CONECT C12 3 C10 N13 O CONECT N13 3 C12 C20 HN13 CONECT O 1 C12 CONECT C14 3 C1 C15 C18 CONECT C15 3 C14 N16 H15 CONECT N16 3 C15 N17 C19 CONECT N17 2 N16 C18 CONECT C18 3 C14 N17 H18 CONECT C19 4 N16 H19 H19A H19B CONECT C20 4 N13 C21 C23 H20 CONECT C21 4 C20 N22 C26 H21 CONECT N22 3 C21 HN22 HN2A CONECT C23 4 C20 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C21 C25 H26 H26A CONECT H 1 C CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H11 1 C11 CONECT HN13 1 N13 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT HN22 1 N22 CONECT HN2A 1 N22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 END HET 24R 53 HETNAM 24R N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol HETNAM 2 24R -4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxa HETNAM 3 24R mide FORMUL 24R C21 H23 N7 O1 S1 RESIDUE 24S 44 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT NAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT NAX 3 CAS OAY OAZ CONECT OAY 1 NAX CONECT OAZ 1 NAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW END HET 24S 44 HETSYN 24S 2-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemic HETSYN 2 24S arbazone; N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydraz HETSYN 3 24S ino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2-[(2 HETSYN 4 24S -nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glu HETSYN 5 24S cosylamine; N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydr HETSYN 6 24S azino}carbonothioyl)-glucosylamine HETNAM 24S N-({(2Z)-2-[(2-nitrophenyl)methylidene]hydrazino}carbon HETNAM 2 24S othioyl)-beta-D-glucopyranosylamine FORMUL 24S C14 H18 N4 O7 S1 RESIDUE 24T 13 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 CM CONECT C5 3 S1 C4 H5 CONECT N 3 C2 HN1 HN2 CONECT CM 4 C4 HM1 HM2 HM3 CONECT H5 1 C5 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 24T 13 HETNAM 24T 2-AMINO-4-METHYLTHIAZOLE FORMUL 24T C4 H6 N2 S1 RESIDUE 24U 47 CONECT C17 4 C33 H17 H17A H17B CONECT C33 4 C17 C15 H33 H33A CONECT C15 4 C33 C14 H15 H15A CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C21 C29 CONECT C21 3 C28 N47 N46 CONECT N47 2 C21 HN47 CONECT N46 3 C21 HN46 HN4A CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H17B 1 C17 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN47 1 N47 CONECT HN46 1 N46 CONECT HN4A 1 N46 CONECT H29 1 C29 CONECT H30 1 C30 END HET 24U 47 HETNAM 24U 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide FORMUL 24U C17 H24 N4 O2 RESIDUE 24V 57 CONECT N1 2 C02 C2 CONECT C10 4 N03 C11 C14 H1 CONECT C13 4 C12 C14 H2 H3 CONECT C17 3 N05 C18 H4 CONECT C20 3 C16 C19 H5 CONECT C21 4 C22 N06 H6 H7 CONECT C22 4 C21 N07 H8 H9 CONECT C24 4 N06 C23 H10 H11 CONECT C02 3 N1 C03 H12 CONECT C03 3 C02 C04 N03 CONECT C04 3 C03 C05 C06 CONECT C05 3 C04 C2 H13 CONECT C06 3 C04 C07 C09 CONECT C07 3 C06 N01 H14 CONECT N01 2 C07 C08 CONECT C08 3 N01 N02 N04 CONECT N02 2 C08 C09 CONECT C09 3 C06 N02 N03 CONECT N03 3 C10 C03 C09 CONECT C11 4 C10 C12 H15 H16 CONECT C12 4 C13 C11 H17 H18 CONECT C14 4 C10 C13 H19 H20 CONECT N04 3 C08 C16 H21 CONECT C16 3 C20 N04 N05 CONECT N05 2 C17 C16 CONECT C18 3 C17 C19 N06 CONECT C19 3 C20 C18 H22 CONECT N06 3 C21 C24 C18 CONECT N07 3 C22 C23 H23 CONECT C23 4 C24 N07 H25 H26 CONECT C2 3 N1 C05 H27 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C13 CONECT H4 1 C17 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C24 CONECT H12 1 C02 CONECT H13 1 C05 CONECT H14 1 C07 CONECT H15 1 C11 CONECT H16 1 C11 CONECT H17 1 C12 CONECT H18 1 C12 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 N04 CONECT H22 1 C19 CONECT H23 1 N07 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H27 1 C2 END HET 24V 57 HETNAM 24V 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4, HETNAM 2 24V 5]pyrrolo[1,2-d]pyrimidin-2-amine FORMUL 24V C23 H26 N8 RESIDUE 24W 23 CONECT CAG 4 NAH CAJ H1 H2 CONECT NAH 3 CAG CAE H3 CONECT CAE 4 NAH CAF H5 H6 CONECT CAF 4 CAE CAK H7 H8 CONECT CAK 3 CAF CAJ CAI CONECT CAJ 3 CAG CAK CAD CONECT CAD 3 CAJ CAB H9 CONECT CAB 3 CAD CAC H10 CONECT CAC 3 CAB CAI H11 CONECT CAI 3 CAK CAC NAA CONECT NAA 3 CAI H12 H13 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 NAH CONECT H5 1 CAE CONECT H6 1 CAE CONECT H7 1 CAF CONECT H8 1 CAF CONECT H9 1 CAD CONECT H10 1 CAB CONECT H11 1 CAC CONECT H12 1 NAA CONECT H13 1 NAA END HET 24W 23 HETNAM 24W 1,2,3,4-tetrahydroisoquinolin-5-amine FORMUL 24W C9 H12 N2 RESIDUE 24X 64 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C4 C14 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N2 CONECT C7 4 N2 C24 H71 H72 CONECT N2 3 C6 C7 HN2 CONECT C8 3 C17 C29 C27 CONECT C17 3 C8 C21 H17 CONECT C21 3 C17 C23 H21 CONECT C23 3 C21 C26 C10 CONECT C26 3 C23 C29 H26 CONECT C29 3 C8 C26 C9 CONECT C9 3 C29 O2 O1 CONECT O2 1 C9 CONECT O1 2 C9 HO1 CONECT C10 3 C23 N3 O4 CONECT N3 3 C10 C11 HN3 CONECT O4 1 C10 CONECT C11 4 N3 C18 H111 H112 CONECT C18 4 C11 C12 C13 H18 CONECT C12 4 C18 H121 H122 H123 CONECT C13 4 C18 H131 H132 H133 CONECT C14 3 C3 N4 N5 CONECT N4 3 C14 HN41 HN42 CONECT N5 2 C14 HN5 CONECT C15 3 C19 C30 H15 CONECT C19 3 C15 C22 C20 CONECT C22 3 C19 C24 H22 CONECT C24 3 C7 C22 C27 CONECT C27 3 C8 C24 C30 CONECT C30 3 C15 C27 H30 CONECT C16 3 C20 H161 H162 CONECT C20 3 C19 C16 H20 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HN2 1 N2 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H15 1 C15 CONECT H30 1 C30 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H26 1 C26 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H18 1 C18 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 END HET 24X 64 HETNAM 24X 2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUT HETNAM 2 24X YLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID FORMUL 24X C27 H29 N5 O3 RESIDUE 24Y 40 CONECT CL 1 C9 CONECT C9 3 CL C8 C10 CONECT C8 3 C9 C7 H1 CONECT C10 3 C9 O N2 CONECT O 1 C10 CONECT N2 3 C10 C11 H15 CONECT C11 3 N2 C7 H2 CONECT C7 3 C8 C11 C6 CONECT C6 3 C7 N3 N1 CONECT N3 2 C6 C12 CONECT C12 3 N3 C13 N4 CONECT C13 3 C12 C18 C14 CONECT C18 3 C13 C17 H4 CONECT C17 3 C18 C16 H5 CONECT C16 3 C17 C15 H6 CONECT C15 3 C16 C14 H7 CONECT C14 3 C13 C15 H8 CONECT N4 2 C12 N1 CONECT N1 3 C6 N4 C5 CONECT C5 3 N1 C1 N CONECT C1 3 C5 C C2 CONECT C 4 C1 H9 H10 H11 CONECT N 2 C5 C4 CONECT C4 3 N C3 H12 CONECT C3 3 C4 C2 H13 CONECT C2 3 C1 C3 H14 CONECT H1 1 C8 CONECT H2 1 C11 CONECT H4 1 C18 CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C14 CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C4 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 N2 END HET 24Y 40 HETNAM 24Y 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4- HETNAM 2 24Y triazol-5-yl]pyridin-2(1H)-one FORMUL 24Y C19 H14 Cl1 N5 O1 RESIDUE 24Z 46 CONECT N01 3 C08 C13 HN01 CONECT N02 3 C12 H102 H202 CONECT N03 2 C15 C16 CONECT N04 3 C10 C19 HN04 CONECT N05 3 C11 O26 O27 CONECT C06 3 C07 C11 H06 CONECT C07 3 C06 C08 C12 CONECT C08 3 N01 C07 C09 CONECT C09 3 C08 C10 H09 CONECT C10 3 N04 C09 C11 CONECT C11 3 N05 C06 C10 CONECT C12 3 N02 C07 O23 CONECT C13 4 N01 C14 H113 H213 CONECT C14 3 C13 C15 C18 CONECT C15 3 N03 C14 H15 CONECT C16 3 N03 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C14 C17 H18 CONECT C19 4 N04 C20 H119 H219 CONECT C20 4 C19 C21 H120 H220 CONECT C21 4 C20 C22 H121 H221 CONECT C22 3 C21 O24 O25 CONECT O23 1 C12 CONECT O24 2 C22 H19 CONECT O25 1 C22 CONECT O26 1 N05 CONECT O27 1 N05 CONECT HN01 1 N01 CONECT H102 1 N02 CONECT H202 1 N02 CONECT HN04 1 N04 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H113 1 C13 CONECT H213 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H119 1 C19 CONECT H219 1 C19 CONECT H120 1 C20 CONECT H220 1 C20 CONECT H121 1 C21 CONECT H221 1 C21 CONECT H19 1 O24 END HET 24Z 46 HETNAM 24Z 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]ph HETNAM 2 24Z enyl}amino)butanoic acid FORMUL 24Z C17 H19 N5 O5 RESIDUE 250 37 CONECT O1 1 S1 CONECT S1 4 O1 O2 O3 C1 CONECT O2 1 S1 CONECT O3 2 S1 HO3 CONECT C1 4 S1 C2 H11 H12 CONECT C2 4 C1 O4 C3 H2 CONECT O4 2 C2 HO4 CONECT C3 4 C2 N1 H31 H32 CONECT N1 3 C3 C7 C4 CONECT C7 4 N1 C6 H71 H72 CONECT C6 4 C7 N2 H61 H62 CONECT N2 3 C6 C5 C8 CONECT C5 4 N2 C4 H51 H52 CONECT C4 4 N1 C5 H41 H42 CONECT C8 4 N2 C9 H81 H82 CONECT C9 4 C8 O5 H91 H92 CONECT O5 2 C9 HO5 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO5 1 O5 END HET 250 37 HETNAM 250 (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop HETNAM 2 250 ane-1-sulfonic acid FORMUL 250 C9 H20 N2 O5 S1 RESIDUE 251 42 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C12 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C12 3 C3 C13 N16 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 C17 CONECT N16 3 C12 C15 C28 CONECT C17 3 C15 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT C28 4 N16 C29 H281 H282 CONECT C29 3 C28 N32 O33 CONECT N32 3 C29 C34 HN32 CONECT O33 1 C29 CONECT C34 3 N32 N35 N36 CONECT N35 2 C34 HN35 CONECT N36 3 C34 H361 H362 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H281 1 C28 CONECT H282 1 C28 CONECT HN32 1 N32 CONECT HN35 1 N35 CONECT H361 1 N36 CONECT H362 1 N36 END HET 251 42 HETNAM 251 N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)a HETNAM 2 251 cetamide FORMUL 251 C19 H18 N4 O1 RESIDUE 252 40 CONECT CAA 4 CAI HAA1 HAA2 HAA3 CONECT CAI 4 CAA CAJ HAI1 HAI2 CONECT CAJ 4 CAI CAK HAJ1 HAJ2 CONECT CAK 4 CAJ CAL HAK1 HAK2 CONECT CAL 4 CAK CAM HAL1 HAL2 CONECT CAM 4 CAL CAN HAM1 HAM2 CONECT CAN 4 CAM CAO HAN1 HAN2 CONECT CAO 4 CAN CAP HAO1 HAO2 CONECT CAP 4 CAO P1P P1R OAD CONECT P1P 4 CAP OAE OAF OAB CONECT OAE 2 P1P HOAE CONECT OAF 2 P1P HOAF CONECT OAB 1 P1P CONECT P1R 4 CAP OAG OAH OAC CONECT OAG 2 P1R HOAG CONECT OAH 1 P1R CONECT OAC 2 P1R HOAC CONECT OAD 2 CAP HOAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HOAE 1 OAE CONECT HOAF 1 OAF CONECT HOAG 1 OAG CONECT HOAC 1 OAC CONECT HOAD 1 OAD END HET 252 40 HETNAM 252 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) FORMUL 252 C9 H22 O7 P2 RESIDUE 253 43 CONECT C1 4 O2 H11 H12 H13A CONECT O2 2 C1 C3 CONECT C3 3 O2 C23 C4 CONECT C23 3 C3 O24 C22 CONECT O24 2 C23 C25 CONECT C25 4 O24 H251 H252 H253 CONECT C22 3 C23 C21 H22 CONECT C21 3 C22 C11 C5 CONECT C11 3 C21 C12 C8 CONECT C12 3 C11 C19 C13 CONECT C19 3 C12 N20 C17 CONECT N20 2 C19 C9 CONECT C17 3 C19 C18 C15 CONECT C18 4 C17 H181 H182 H183 CONECT C15 3 C17 N16 C14 CONECT N16 3 C15 H161 H162 CONECT C14 3 C15 C13 H14 CONECT C13 3 C12 C14 H13 CONECT C8 3 C11 C9 C7 CONECT C9 3 N20 C8 N1 CONECT N1 3 C9 HN11 HN12 CONECT C7 3 C8 N6 H7 CONECT N6 2 C7 C5 CONECT C5 3 C21 N6 C4 CONECT C4 3 C3 C5 H4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13A 1 C1 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H22 1 C22 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H14 1 C14 CONECT H13 1 C13 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H7 1 C7 CONECT H4 1 C4 END HET 253 43 HETNAM 253 10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine- HETNAM 2 253 3,6-diamine FORMUL 253 C19 H18 N4 O2 RESIDUE 254 57 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 C11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C11 C9 CONECT C11 3 C2 C10 H11 CONECT C15 3 C16 C20 C14 CONECT C16 4 C15 C17 C23 C24 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 H181 H182 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 H231 H232 H233 CONECT C24 4 C16 H241 H242 H243 CONECT C25 4 C19 H251 H252 H253 CONECT C26 4 C19 H261 H262 H263 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C10 C8 H9 CONECT C13 3 C14 C22 C12 CONECT C14 3 C15 C13 H14 CONECT C21 3 C20 C22 H21 CONECT C22 3 C13 C21 H22 CONECT C12 3 C7 C13 N1 CONECT N1 2 C12 O3 CONECT O3 2 N1 HO3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H253 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H263 1 C26 CONECT HO2 1 O2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT HO3 1 O3 END HET 254 57 HETSYN 254 SR11254 HETNAM 254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO HETNAM 2 254 -NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 254 C26 H27 N1 O3 RESIDUE 255 55 CONECT O25 1 S31 CONECT S31 4 O25 O26 N24 C20 CONECT O26 1 S31 CONECT N24 3 S31 C30 HN24 CONECT C30 4 N24 C01 C02 C03 CONECT C01 4 C30 H011 H012 H013 CONECT C02 4 C30 H021 H022 H023 CONECT C03 4 C30 H031 H032 H033 CONECT C20 3 S31 C13 C12 CONECT C13 3 C20 C11 H13 CONECT C11 3 C13 C17 H11 CONECT C17 3 C11 C10 C18 CONECT C10 3 C17 C12 H10 CONECT C12 3 C20 C10 H12 CONECT C18 3 C17 C15 C16 CONECT C15 3 C18 N22 H15 CONECT N22 2 C15 C28 CONECT C28 3 N22 C14 C29 CONECT C14 3 C28 C06 H14 CONECT C06 3 C14 C09 H06 CONECT C09 3 C06 C27 H09 CONECT C27 3 C09 C29 N23 CONECT C29 3 C28 C27 C16 CONECT C16 3 C18 C29 H16 CONECT N23 3 C27 C19 HN23 CONECT C19 3 N23 N21 C08 CONECT N21 2 C19 C07 CONECT C07 3 N21 C04 H07 CONECT C04 3 C07 C05 H04 CONECT C05 3 C04 C08 H05 CONECT C08 3 C19 C05 H08 CONECT HN24 1 N24 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H023 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H033 1 C03 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H06 1 C06 CONECT H09 1 C09 CONECT H16 1 C16 CONECT HN23 1 N23 CONECT H07 1 C07 CONECT H04 1 C04 CONECT H05 1 C05 CONECT H08 1 C08 END HET 255 55 HETNAM 255 N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]be HETNAM 2 255 nzenesulfonamide FORMUL 255 C24 H24 N4 O2 S1 RESIDUE 256 22 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 C8 S10 H7 CONECT C8 3 C7 O9 O13 CONECT O9 2 C8 H9 CONECT S10 4 C7 O12 O14 O15 CONECT O12 2 S10 H12 CONECT O13 1 C8 CONECT O14 1 S10 CONECT O15 1 S10 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 O9 CONECT H12 1 O12 END HET 256 22 HETSYN 256 RU79256 HETNAM 256 PHENYL(SULFO)ACETIC ACID FORMUL 256 C8 H8 O5 S1 RESIDUE 258 19 CONECT CAE 3 CAC CAJ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAE CAF OAI CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH CLAA HAG1 HAG2 CONECT CLAA 1 CAG CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG END HET 258 19 HETNAM 258 (2-chloroethoxy)benzene FORMUL 258 C8 H9 Cl1 O1 RESIDUE 259 18 CONECT CAA 4 SAH HAA1 HAA2 HAA3 CONECT SAH 2 CAA CAI CONECT CAI 3 SAH CAD CAE CONECT CAD 3 CAI CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAF NAK CAG CONECT NAK 3 CAJ OAC OAB CONECT OAC 1 NAK CONECT OAB 1 NAK CONECT CAG 3 CAJ CAE HAG CONECT CAE 3 CAI CAG HAE CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAE 1 CAE END HET 259 18 HETNAM 259 1-(methylsulfanyl)-4-nitrobenzene FORMUL 259 C7 H7 N1 O2 S1 RESIDUE 25A 105 CONECT O1P 2 P H1P CONECT P 4 O1P O2P O3P O5' CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' P1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H3 CONECT N1 2 C6 C2 CONECT P1 4 O2' OBP OCP OF' CONECT OBP 2 P1 H11P CONECT OCP 1 P1 CONECT OF' 2 P1 CF' CONECT CF' 4 OF' CE' H151 H152 CONECT CE' 4 CF' OE' CD' H14' CONECT OE' 2 CE' CB' CONECT CB' 4 OE' N19 CC' H11' CONECT N19 3 CB' C18 C14 CONECT C18 3 N19 N17 H18 CONECT N17 2 C18 C15 CONECT C15 3 N17 C14 C16 CONECT C14 3 N19 C15 N13 CONECT N13 2 C14 C12 CONECT C12 3 N13 N11 H12 CONECT N11 2 C12 C16 CONECT C16 3 C15 N11 N16 CONECT N16 3 C16 H161 H162 CONECT CC' 4 CB' OC' CD' H12' CONECT OC' 2 CC' P2 CONECT CD' 4 CE' CC' OD' H13' CONECT OD' 2 CD' H1 CONECT P2 4 OC' OLP OMP OP' CONECT OLP 2 P2 H21P CONECT OMP 1 P2 CONECT OP' 2 P2 CP' CONECT CP' 4 OP' CO' H251 H252 CONECT CO' 4 CP' OO' CN' H24' CONECT OO' 2 CO' CL' CONECT CL' 4 OO' N29 CM' H21' CONECT N29 3 CL' C28 C24 CONECT C28 3 N29 N27 H28 CONECT N27 2 C28 C25 CONECT C25 3 N27 C24 C26 CONECT C24 3 N29 C25 N23 CONECT N23 2 C24 C22 CONECT C22 3 N23 N21 H22 CONECT N21 2 C22 C26 CONECT C26 3 C25 N21 N26 CONECT N26 3 C26 H261 H262 CONECT CM' 4 CL' OM' CN' H22' CONECT OM' 2 CM' H5 CONECT CN' 4 CO' CM' ON' H23' CONECT ON' 2 CN' H4 CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H2 1 O3' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H3 1 C2 CONECT H11P 1 OBP CONECT H151 1 CF' CONECT H152 1 CF' CONECT H14' 1 CE' CONECT H11' 1 CB' CONECT H18 1 C18 CONECT H12 1 C12 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H12' 1 CC' CONECT H13' 1 CD' CONECT H1 1 OD' CONECT H21P 1 OLP CONECT H251 1 CP' CONECT H252 1 CP' CONECT H24' 1 CO' CONECT H21' 1 CL' CONECT H28 1 C28 CONECT H22 1 C22 CONECT H261 1 N26 CONECT H262 1 N26 CONECT H22' 1 CM' CONECT H5 1 OM' CONECT H23' 1 CN' CONECT H4 1 ON' END HET 25A 105 HETNAM 25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADEN HETNAM 2 25A OSINE FORMUL 25A C30 H38 N15 O19 P3 RESIDUE 25B 68 CONECT O38 1 S29 CONECT S29 4 O38 O37 C29 C37 CONECT O37 1 S29 CONECT C29 3 S29 C30 C34 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C29 C33 H34 CONECT C37 4 S29 C10 H37 H37A CONECT C10 4 C37 C11 H10 H10A CONECT C11 4 C10 C20 N12 H11 CONECT C20 4 C11 C21 H20 H20A CONECT C21 4 C20 C23 H21 H21A CONECT C23 4 C21 C24 H23 H23A CONECT C24 4 C23 H24 H24A H24B CONECT N12 3 C11 C13 HN12 CONECT C13 3 N12 O39 C14 CONECT O39 1 C13 CONECT C14 4 C13 C15 C19 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C14 C18 C39 H19 CONECT C39 3 C19 O41 C40 CONECT O41 1 C39 CONECT C40 3 C39 C41 C45 CONECT C41 3 C40 C42 H41 CONECT C45 3 C40 C44 H45 CONECT C44 3 C45 C43 H44 CONECT C43 3 C44 CL22 C42 CONECT CL22 1 C43 CONECT C42 3 C41 C43 H42 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H37A 1 C37 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT HN12 1 N12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H44 1 C44 CONECT H42 1 C42 END HET 25B 68 HETSYN 25B (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl) HETSYN 2 25B hept-1-en-3-yl)cyclohexanecarboxamide HETNAM 25B (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phen HETNAM 2 25B ylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide FORMUL 25B C27 H34 Cl N O4 S RESIDUE 25D 72 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 C37 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C6 CONECT C5 4 C4 H5 H5A H5B CONECT C6 3 C4 N7 C35 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 HN10 CONECT C11 3 N10 C12 C20 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C11 C19 C21 CONECT C21 3 C20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 4 N23 C25 C26 C32 CONECT C25 4 C24 H25 H25A H25B CONECT C26 4 C24 C27 C31 H26 CONECT C27 4 C26 C28 H27 H27A CONECT C28 4 C27 C29 H28 H28A CONECT C29 4 C28 C30 H29 H29A CONECT C30 4 C29 C31 H30 H30A CONECT C31 4 C26 C30 H31 H31A CONECT C32 3 C24 O33 O34 CONECT O33 1 C32 CONECT O34 2 C32 HO34 CONECT C35 3 C6 C36 C37 CONECT C36 4 C35 H36 H36A H36B CONECT C37 3 C2 C35 H37 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT HN7 1 N7 CONECT HN10 1 N10 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT HN23 1 N23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H28 1 C28 CONECT H28A 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT HO34 1 O34 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 CONECT H37 1 C37 END HET 25D 72 HETNAM 25D 2-cyclohexyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a HETNAM 2 25D mino}naphthalen-2-yl)carbonyl]-D-alanine FORMUL 25D C30 H35 N3 O4 RESIDUE 25E 43 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV OAX CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT OAX 2 CAU HOAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAX 1 OAX END HET 25E 43 HETSYN 25E 4-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 25E icarbazone; N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hy HETSYN 3 25E drazino}carbonothioyl)-beta-D-glucosylamine; N-({(2Z)-2 HETSYN 4 25E -[(4-hydroxyphenyl)methylidene]hydrazino}carbonothioyl) HETSYN 5 25E -D-glucosylamine; N-({(2Z)-2-[(4-hydroxyphenyl)methylid HETSYN 6 25E ene]hydrazino}carbonothioyl)-glucosylamine HETNAM 25E N-({(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 25E onothioyl)-beta-D-glucopyranosylamine FORMUL 25E C14 H19 N3 O6 S1 RESIDUE 25F 27 CONECT C 3 BR C1 C5 CONECT N 2 C6 C7 CONECT O 1 C13 CONECT BR 1 C CONECT C1 3 C C2 H1 CONECT N1 3 C6 C13 HN1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C C4 H5 CONECT C6 3 N N1 C3 CONECT C7 3 N C8 C12 CONECT C8 3 C7 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C7 C11 H12 CONECT C13 3 O N1 C8 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 END HET 25F 27 HETNAM 25F 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one FORMUL 25F C14 H9 Br1 N2 O1 RESIDUE 25G 62 CONECT C10 3 C09 C11 H101 CONECT C17 3 N16 C18 C19 CONECT C20 3 C21 C19 H201 CONECT C21 3 C20 C22 C30 CONECT C22 3 C21 C18 H221 CONECT C24 3 C26 C23 C27 CONECT C26 3 C24 C25 H261 CONECT C28 3 C27 C29 H281 CONECT C01 4 C02 C06 H012 H011 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 C07 H031 CONECT C04 4 C03 C05 H042 H041 CONECT C05 4 C04 C06 H051 H052 CONECT C06 4 C01 C05 H061 H062 CONECT C07 4 C03 C08 H071 H072 CONECT C08 3 C07 C09 N13 CONECT C09 3 C10 C08 H091 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 N13 C14 CONECT N13 2 C08 C12 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H161 CONECT C18 3 C17 C22 C23 CONECT C19 3 C17 C20 H191 CONECT C23 4 C24 C18 H232 H231 CONECT C25 3 C26 C29 H251 CONECT C27 3 C24 C28 H271 CONECT C29 3 C28 C25 H291 CONECT C30 3 C21 N31 N32 CONECT N31 3 C30 N34 H1 CONECT N32 2 C30 N33 CONECT N33 2 N32 N34 CONECT N34 2 N31 N33 CONECT H101 1 C10 CONECT H201 1 C20 CONECT H221 1 C22 CONECT H261 1 C26 CONECT H281 1 C28 CONECT H012 1 C01 CONECT H011 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H042 1 C04 CONECT H041 1 C04 CONECT H051 1 C05 CONECT H052 1 C05 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H161 1 N16 CONECT H191 1 C19 CONECT H232 1 C23 CONECT H231 1 C23 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H1 1 N31 END HET 25G 62 HETNAM 25G N-[2-benzyl-4-(1H-tetrazol-5-yl)phenyl]-6-(cyclohexylme HETNAM 2 25G thyl)pyridine-2-carboxamide FORMUL 25G C27 H28 N6 O1 RESIDUE 25H 34 CONECT N1 3 C6 C2 HN1 CONECT C8 3 N7 N9 H8 CONECT C6 3 N1 C5 O6 CONECT N7 2 C8 C5 CONECT C5 3 C6 N7 C4 CONECT C2 3 N1 N3 N2 CONECT OAD 2 PAT HOAD CONECT PAT 4 OAD OAE OAC CAJ CONECT OAE 2 PAT HOAE CONECT OAC 1 PAT CONECT CAJ 4 PAT CAH HAJ HAJA CONECT CAH 4 CAJ OAN HAH HAHA CONECT OAN 2 CAH CAG CONECT CAG 4 OAN CAI HAG HAGA CONECT CAI 4 CAG N9 HAI HAIA CONECT N9 3 C8 CAI C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 HN2 HN2A CONECT O6 1 C6 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAJ 1 CAJ CONECT HAJA 1 CAJ CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HN2 1 N2 CONECT HN2A 1 N2 END HET 25H 34 HETSYN 25H 9-(2-phosphonoethoxyethyl)guanine HETNAM 25H {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]e HETNAM 2 25H thyl}phosphonic acid FORMUL 25H C9 H14 N5 O5 P1 RESIDUE 25I 50 CONECT C10 4 C13 N01 H1 H2 CONECT C13 3 C10 N02 N03 CONECT C15 4 C14 F01 F02 F03 CONECT C17 3 C16 C18 H3 CONECT C20 3 C21 C19 H4 CONECT C21 3 C20 C22 H5 CONECT C22 3 C21 C02 H6 CONECT C01 3 C02 N06 O01 CONECT C02 3 C22 C01 C03 CONECT C03 3 C02 C04 C19 CONECT C04 3 C03 C05 N05 CONECT C05 4 C04 C06 H7 H8 CONECT C06 3 C05 C07 C18 CONECT C07 3 C06 C08 H9 CONECT C08 3 C07 C09 C16 CONECT C09 3 C08 N01 O02 CONECT C11 4 C12 N01 H10 H11 CONECT C12 4 C11 N02 H12 H13 CONECT C14 3 C15 N03 N04 CONECT C16 3 C17 C08 F04 CONECT C18 3 C17 C06 H14 CONECT C19 3 C20 C03 H15 CONECT F01 1 C15 CONECT F02 1 C15 CONECT F03 1 C15 CONECT F04 1 C16 CONECT N01 3 C10 C09 C11 CONECT N02 3 C13 C12 N04 CONECT N03 2 C13 C14 CONECT N04 2 C14 N02 CONECT N05 2 C04 N06 CONECT N06 3 C01 N05 H16 CONECT O01 1 C01 CONECT O02 1 C09 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C22 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C07 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C12 CONECT H14 1 C18 CONECT H15 1 C19 CONECT H16 1 N06 END HET 25I 50 HETSYN 25I SHR3162 HETNAM 25I Fluzoparib FORMUL 25I C22 H16 F4 N6 O2 RESIDUE 25J 51 CONECT C18 3 C17 C19 H15 CONECT C17 3 C18 C4 H14 CONECT C19 3 C18 C21 H16 CONECT C10 3 C11 C9 H4 CONECT C11 3 C10 C12 H5 CONECT C3 3 C2 C6 H2 CONECT C13 3 C8 C12 H6 CONECT C14 3 C15 N3 H7 CONECT C15 3 C14 N4 H8 CONECT C1 3 C2 N1 H1 CONECT C4 3 C17 C2 C20 CONECT C2 3 C3 C1 C4 CONECT C21 3 C19 C20 C22 CONECT C20 3 C4 C21 C23 CONECT C8 3 C13 C9 C7 CONECT C9 3 C10 C8 N2 CONECT C6 3 C3 C5 O1 CONECT C12 3 C11 C13 F1 CONECT C5 3 C6 N1 N5 CONECT C22 3 C21 N6 O2 CONECT C23 4 C20 N6 H18 H19 CONECT C16 4 C7 H10 H11 H9 CONECT C7 4 C8 C16 O1 H3 CONECT N1 2 C1 C5 CONECT N3 2 C14 N2 CONECT N4 2 C15 N2 CONECT N2 3 C9 N3 N4 CONECT N6 3 C22 C23 H17 CONECT N5 3 C5 H12 H13 CONECT O2 1 C22 CONECT O1 2 C6 C7 CONECT F1 1 C12 CONECT H15 1 C18 CONECT H14 1 C17 CONECT H16 1 C19 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H2 1 C3 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H1 1 C1 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H9 1 C16 CONECT H3 1 C7 CONECT H17 1 N6 CONECT H12 1 N5 CONECT H13 1 N5 END HET 25J 51 HETNAM 25J 4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl HETNAM 2 25J )phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1- HETNAM 3 25J one FORMUL 25J C23 H19 F N6 O2 RESIDUE 25K 37 CONECT C10 4 C9 H1 H2 H3 CONECT C9 3 C10 C8 N1 CONECT C8 3 C9 C7 H4 CONECT N1 2 C9 C11 CONECT C11 3 N1 N4 N2 CONECT N4 3 C11 N3 C7 CONECT N3 2 N4 C12 CONECT C12 3 N3 N2 H5 CONECT N2 2 C11 C12 CONECT C7 3 C8 N4 N CONECT N 3 C7 C6 C5 CONECT C6 4 N H6 H7 H8 CONECT C5 4 N C4 H9 H10 CONECT C4 3 C5 C3 C13 CONECT C3 3 C4 C2 H11 CONECT C2 3 C3 C1 H12 CONECT C13 3 C4 C14 H13 CONECT C14 3 C13 C1 H14 CONECT C1 3 C2 C14 C CONECT C 4 C1 H15 H16 H17 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C10 CONECT H4 1 C8 CONECT H5 1 C12 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C6 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C CONECT H16 1 C CONECT H17 1 C END HET 25K 37 HETNAM 25K N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]py HETNAM 2 25K rimidin-7-amine FORMUL 25K C15 H17 N5 RESIDUE 25L 115 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 C5' PCU CONECT NAB 3 CBV HNAB HNAA CONECT NAC 3 CBW HNAC HNAD CONECT OAD 1 PCS CONECT OAE 1 PCT CONECT OAF 1 PCU CONECT OAG 1 PCV CONECT OAH 1 PCW CONECT OAK 2 CCF HOAK CONECT OAL 2 CCG HOAL CONECT OAM 2 PCT HOAM CONECT OAN 2 PCS HOAN CONECT OAO 2 PCS HOAO CONECT OAP 2 PCU HOAP CONECT OAQ 2 PCV HOAQ CONECT OAR 2 PCW HOAR CONECT CAT 3 NBC NBF HAT CONECT CAU 3 NBD NBG HAU CONECT CAW 3 NBI NCQ HAW CONECT CAX 3 NBJ NCR HAX CONECT CAY 4 OBK CCI HAY HAYA CONECT CBA 4 OBM CCJ HBA HBAA CONECT NBC 2 CAT CBV CONECT NBD 2 CAU CBW CONECT NBF 2 CAT CCB CONECT NBG 2 CAU CCC CONECT NBI 2 CAW CBY CONECT NBJ 2 CAX CBZ CONECT OBK 2 CAY PCT CONECT OBM 2 CBA PCV CONECT OBO 2 CCI CCN CONECT OBP 2 CCJ CCO CONECT OBQ 2 CCK PCV CONECT OBR 2 CCL PCU CONECT OBS 2 PCS PCW CONECT OBT 2 PCT PCW CONECT CBV 3 NAB NBC CBY CONECT CBW 3 NAC NBD CBZ CONECT CBY 3 NBI CBV CCB CONECT CBZ 3 NBJ CBW CCC CONECT CCB 3 NBF CBY NCQ CONECT CCC 3 NBG CBZ NCR CONECT CCF 4 OAK CCI CCK HCF CONECT CCG 4 OAL CCJ CCL HCG CONECT CCI 4 CAY OBO CCF HCI CONECT CCJ 4 CBA OBP CCG HCJ CONECT CCK 4 OBQ CCF CCN HCK CONECT CCL 4 OBR CCG CCO HCL CONECT CCN 4 OBO CCK NCQ HCN CONECT CCO 4 OBP CCL NCR HCO CONECT NCQ 3 CAW CCB CCN CONECT NCR 3 CAX CCC CCO CONECT PCS 4 OAD OAN OAO OBS CONECT PCT 4 OAE OAM OBK OBT CONECT PCU 4 O5' OAF OAP OBR CONECT PCV 4 OAG OAQ OBM OBQ CONECT PCW 4 OAH OAR OBS OBT CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT HNAB 1 NAB CONECT HNAA 1 NAB CONECT HNAC 1 NAC CONECT HNAD 1 NAC CONECT HOAK 1 OAK CONECT HOAL 1 OAL CONECT HOAM 1 OAM CONECT HOAN 1 OAN CONECT HOAO 1 OAO CONECT HOAP 1 OAP CONECT HOAQ 1 OAQ CONECT HOAR 1 OAR CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAW 1 CAW CONECT HAX 1 CAX CONECT HAY 1 CAY CONECT HAYA 1 CAY CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HCF 1 CCF CONECT HCG 1 CCG CONECT HCI 1 CCI CONECT HCJ 1 CCJ CONECT HCK 1 CCK CONECT HCL 1 CCL CONECT HCN 1 CCN CONECT HCO 1 CCO END HET 25L 115 HETSYN 25L 2'-5'-oligoadenylate trimer HETNAM 25L [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R) HETNAM 2 25L -5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopuri HETNAM 3 25L n-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosp HETNAM 4 25L horyl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phospho HETNAM 5 25L ryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphory HETNAM 6 25L l] phosphono hydrogen phosphate FORMUL 25L C30 H40 N15 O25 P5 RESIDUE 25N 40 CONECT B03 3 O04 O05 C06 CONECT O04 2 B03 H1 CONECT O05 2 B03 H2 CONECT C06 3 B03 C07 C19 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 C13 CONECT C09 4 C08 C10 C11 C12 CONECT C10 4 C09 H4 H5 H6 CONECT C11 4 C09 H7 H8 H9 CONECT C12 4 C09 H10 H11 H12 CONECT C13 3 C08 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 4 C14 C16 C17 C18 CONECT C16 4 C15 H14 H15 H16 CONECT C17 4 C15 H17 H18 H19 CONECT C18 4 C15 H20 H21 H22 CONECT C19 3 C06 C14 H23 CONECT H1 1 O04 CONECT H2 1 O05 CONECT H3 1 C07 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C17 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 END HET 25N 40 HETNAM 25N (3,5-di-tert-butylphenyl)boronic acid FORMUL 25N C14 H23 B O2 RESIDUE 25O 28 CONECT C4 3 C5 C9 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C7 H2 CONECT C11 3 N2 N3 N4 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 H4 CONECT C9 3 C4 C8 H5 CONECT C10 3 N1 N2 N CONECT N1 2 C10 C1 CONECT N2 2 C11 C10 CONECT C3 3 C4 N C2 CONECT N3 3 C11 H6 H7 CONECT C1 3 N1 C C2 CONECT C 4 C1 H8 H9 H10 CONECT N4 2 C11 N CONECT N 3 C10 C3 N4 CONECT C2 3 C3 C1 H11 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 N3 CONECT H7 1 N3 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C CONECT H11 1 C2 END HET 25O 28 HETNAM 25O 5-methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amin HETNAM 2 25O e FORMUL 25O C12 H11 N5 RESIDUE 25P 50 CONECT CAD 3 CAC CAE HAD CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CLAG CAA CONECT CLAG 1 CAB CONECT CAA 3 CAB CAF HAA CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF OAH CONECT OAH 2 CAE CAI CONECT CAI 3 OAH CAN CAJ CONECT CAN 3 CAI CAM HAN CONECT CAM 3 CAN CAL HAM CONECT CAJ 3 CAI CAK HAJ CONECT CAK 3 CAJ CAL HAK CONECT CAL 3 CAM CAK OAO CONECT OAO 2 CAL CAP CONECT CAP 4 OAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR NAU HAQ CONECT CAR 4 CAQ CAS HAR HARA CONECT CAS 4 CAR CAT HAS HASA CONECT CAT 4 CAS NAU HAT HATA CONECT NAU 3 CAQ CAT CAV CONECT CAV 4 NAU CAW HAV HAVA CONECT CAW 4 CAV CAX HAW HAWA CONECT CAX 4 CAW CAY HAX HAXA CONECT CAY 3 CAX OBA OAZ CONECT OBA 1 CAY CONECT OAZ 1 CAY CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAA 1 CAA CONECT HAF 1 CAF CONECT HAN 1 CAN CONECT HAM 1 CAM CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HAX 1 CAX CONECT HAXA 1 CAX END HET 25P 50 HETNAM 25P 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}pyrrolidi HETNAM 2 25P n-1-yl]butanoate FORMUL 25P C21 H23 Cl1 N1 O4 1- RESIDUE 25Q 40 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 N13 CONECT C5 3 C4 C6 N7 CONECT C6 3 C1 C5 H4 CONECT O23 1 C22 CONECT C22 3 O23 N24 C9 CONECT N24 3 C22 H5 H6 CONECT C9 3 C22 C10 C8 CONECT C10 3 C9 N21 N11 CONECT N21 3 C10 H7 H8 CONECT N11 3 C10 C12 C14 CONECT C12 3 N11 N13 C8 CONECT N13 2 C4 C12 CONECT C8 3 C9 C12 N7 CONECT N7 2 C5 C8 CONECT C14 3 N11 C19 C15 CONECT C19 3 C14 C18 H9 CONECT C18 3 C19 C17 H10 CONECT C17 3 C18 C16 H11 CONECT C16 3 C17 C15 O30 CONECT C15 3 C14 C16 H12 CONECT O30 2 C16 C35 CONECT C35 4 O30 H13 H14 H15 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C6 CONECT H5 1 N24 CONECT H6 1 N24 CONECT H7 1 N21 CONECT H8 1 N21 CONECT H9 1 C19 CONECT H10 1 C18 CONECT H11 1 C17 CONECT H12 1 C15 CONECT H13 1 C35 CONECT H14 1 C35 CONECT H15 1 C35 END HET 25Q 40 HETNAM 25Q 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin HETNAM 2 25Q e-3-carboxamide FORMUL 25Q C18 H15 N5 O2 RESIDUE 25R 16 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 C8 CONECT C6 3 N1 C5 H6 CONECT C7 4 C2 H7 H7A H7B CONECT C8 4 C5 H8 H8A H8B CONECT H3 1 C3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H8B 1 C8 END HET 25R 16 HETNAM 25R 2,5-dimethylpyrazine FORMUL 25R C6 H8 N2 RESIDUE 25S 73 CONECT O1 1 C5 CONECT C5 3 O1 N1 C6 CONECT N1 3 C5 C4 H1 CONECT C4 3 N1 C3 C CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N H2 CONECT N 2 C2 C1 CONECT C1 3 N C HA CONECT C 3 C4 C1 H CONECT C6 4 C5 C24 N2 H6 CONECT C24 4 C6 C25 H241 H242 CONECT C25 3 C24 C28 C26 CONECT C28 3 C25 C29 C27 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C27 H32 CONECT C27 3 C28 C32 N5 CONECT N5 3 C27 C26 H5 CONECT C26 3 C25 N5 H26 CONECT N2 3 C6 C7 HB CONECT C7 3 N2 O C8 CONECT O 1 C7 CONECT C8 3 C7 C23 C9 CONECT C23 3 C8 F2 C22 CONECT F2 1 C23 CONECT C22 3 C23 C11 H22 CONECT C11 3 C22 C10 N3 CONECT C10 3 C11 C9 H10 CONECT C9 3 C8 C10 H9 CONECT N3 3 C11 C21 C12 CONECT C21 4 N3 C20 H211 H212 CONECT C20 4 C21 N4 H201 H202 CONECT N4 3 C20 C13 C14 CONECT C13 4 N4 C12 H131 H132 CONECT C12 4 N3 C13 H121 H122 CONECT C14 3 N4 C19 C15 CONECT C19 3 C14 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 F1 C16 CONECT F1 1 C17 CONECT C16 3 C17 F C15 CONECT F 1 C16 CONECT C15 3 C14 C16 H15 CONECT H1 1 N1 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H 1 C CONECT H2 1 C2 CONECT HA 1 C1 CONECT H241 1 C24 CONECT H242 1 C24 CONECT HB 1 N2 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H5 1 N5 CONECT H9 1 C9 CONECT H22 1 C22 CONECT H10 1 C10 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H19 1 C19 CONECT H15 1 C15 CONECT H18 1 C18 END HET 25S 73 HETNAM 25S (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)pro HETNAM 2 25S pan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fl HETNAM 3 25S uorobenzamide FORMUL 25S C33 H29 F3 N6 O2 RESIDUE 25T 14 CONECT S1 2 C2 C5 CONECT C2 3 S1 N3 N CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 H4 CONECT C5 3 S1 C4 CM CONECT N 3 C2 HN1 HN2 CONECT CM 4 C5 HM1 HM2 HM3 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT HN1 1 N CONECT HN2 1 N CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 25T 14 HETNAM 25T 2-AMINO-5-METHYLTHIAZOLE FORMUL 25T C4 H7 N2 S1 1+ RESIDUE 25U 43 CONECT CAA 4 CAO H1 H2 H3 CONECT CAO 4 CAA C4 H4 H5 CONECT C4 3 CAO N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 NAD N1 CONECT NAD 3 C2 H6 H7 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAE C5 CONECT NAE 3 C6 H8 H9 CONECT C5 3 C4 C6 CAF CONECT CAF 2 C5 CAG CONECT CAG 2 CAF CBB CONECT CBB 4 CAG CAY H10 H11 CONECT CAY 3 CBB CAN CAM CONECT CAN 3 CAY CAX H12 CONECT CAM 3 CAY CAV H13 CONECT CAV 3 CAM CAL H14 CONECT CAL 3 CAV CAX H15 CONECT CAX 3 CAN CAL CAW CONECT CAW 3 CAX CAJ CAK CONECT CAJ 3 CAW NAO H16 CONECT NAO 2 CAJ CAI CONECT CAI 3 NAO NAP H17 CONECT NAP 2 CAI CAK CONECT CAK 3 CAW NAP H18 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAO CONECT H5 1 CAO CONECT H6 1 NAD CONECT H7 1 NAD CONECT H8 1 NAE CONECT H9 1 NAE CONECT H10 1 CBB CONECT H11 1 CBB CONECT H12 1 CAN CONECT H13 1 CAM CONECT H14 1 CAV CONECT H15 1 CAL CONECT H16 1 CAJ CONECT H17 1 CAI CONECT H18 1 CAK END HET 25U 43 HETNAM 25U 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}p HETNAM 2 25U yrimidine-2,4-diamine FORMUL 25U C19 H18 N6 RESIDUE 25V 38 CONECT O1 1 C1 CONECT C1 3 O1 C N CONECT C 4 C1 H1 H2 H3 CONECT N 3 C1 C2 H4 CONECT C2 3 N C17 C3 CONECT C17 3 C2 C16 H5 CONECT C16 3 C17 C15 H6 CONECT C15 3 C16 C4 H7 CONECT C4 3 C15 C3 C5 CONECT C3 3 C2 C4 H8 CONECT C5 3 C4 C14 C6 CONECT C14 3 C5 C13 C9 CONECT C13 3 C14 C12 H9 CONECT C12 3 C13 C11 H10 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H12 CONECT C9 3 C14 C10 N1 CONECT N1 3 C9 O C7 CONECT O 1 N1 CONECT C7 3 N1 C8 C6 CONECT C8 4 C7 H14 H15 H16 CONECT C6 3 C5 C7 H17 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 N CONECT H5 1 C17 CONECT H6 1 C16 CONECT H7 1 C15 CONECT H8 1 C3 CONECT H9 1 C13 CONECT H10 1 C12 CONECT H11 1 C11 CONECT H12 1 C10 CONECT H14 1 C8 CONECT H15 1 C8 CONECT H16 1 C8 CONECT H17 1 C6 END HET 25V 38 HETNAM 25V N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide FORMUL 25V C18 H16 N2 O2 RESIDUE 25W 24 CONECT O1 2 C3 H1 CONECT O2 2 C4 H2 CONECT O3 2 C5 H3 CONECT C5 4 O3 C C4 H4 CONECT C 4 C5 N C1 H5 CONECT N 3 C H6 H7 CONECT C4 4 O2 C5 C3 H9 CONECT C3 4 O1 C4 C2 H10 CONECT C2 4 C3 O C1 H11 CONECT O 2 C2 H12 CONECT C1 4 C C2 H13 H14 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 C5 CONECT H5 1 C CONECT H6 1 N CONECT H7 1 N CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 O CONECT H13 1 C1 CONECT H14 1 C1 END HET 25W 24 HETNAM 25W (1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol FORMUL 25W C6 H13 N1 O4 RESIDUE 25X 23 CONECT O2 1 S CONECT S 4 O2 O1 N2 N1 CONECT O1 1 S CONECT N2 3 S H1 H2 CONECT N1 3 S C3 H3 CONECT C3 4 N1 C1 H4 H5 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 END HET 25X 23 HETNAM 25X 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane FORMUL 25X C3 H5 B10 N2 O2 S1 RESIDUE 25Y 23 CONECT O2 1 S1 CONECT S1 4 O2 O1 N2 N1 CONECT O1 1 S1 CONECT N2 3 S1 H1 H2 CONECT N1 3 S1 C3 H3 CONECT C3 4 N1 C1 H4 H5 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 END HET 25Y 23 HETNAM 25Y 1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane FORMUL 25Y C3 H5 B10 N2 O2 S1 RESIDUE 25Z 37 CONECT C1 3 C2 C6 H1 CONECT F1 1 C7 CONECT N1 2 C10 C11 CONECT O1 1 C8 CONECT S1 2 C9 C10 CONECT C2 3 C1 C3 C7 CONECT F2 1 C7 CONECT N2 3 C10 C12 HN2 CONECT C3 3 C2 C4 H3 CONECT F3 1 C7 CONECT N3 3 C11 HN3 HN3A CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 F1 C2 F2 F3 CONECT C8 3 O1 C4 C9 CONECT C9 3 S1 C8 C11 CONECT C10 3 N1 S1 N2 CONECT C11 3 N1 N3 C9 CONECT C12 3 N2 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT HN3A 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 25Z 37 HETNAM 25Z [4-amino-2-(phenylamino)-1,3-thiazol-5-yl][3-(trifluoro HETNAM 2 25Z methyl)phenyl]methanone FORMUL 25Z C17 H12 F3 N3 O1 S1 RESIDUE 260 15 CONECT BRAC 1 CAG CONECT CAG 4 BRAC CAJ HAG1 HAG2 CONECT CAJ 3 CAG CAH CAI CONECT CAH 3 CAJ FAA CAE CONECT FAA 1 CAH CONECT CAE 3 CAH CAD HAE CONECT CAD 3 CAE CAF HAD CONECT CAF 3 CAD CAI HAF CONECT CAI 3 CAJ CAF FAB CONECT FAB 1 CAI CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF END HET 260 15 HETNAM 260 2-(bromomethyl)-1,3-difluorobenzene FORMUL 260 C7 H5 Br1 F2 RESIDUE 261 20 CONECT CAA 4 CAG HAA1 HAA2 HAA3 CONECT CAG 4 CAA OAH HAG1 HAG2 CONECT OAH 2 CAG CAJ CONECT CAJ 3 OAH CAF CAI CONECT CAF 3 CAJ CAD HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAI HAE CONECT CAI 3 CAJ CAE OAB CONECT OAB 2 CAI HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAB 1 OAB END HET 261 20 HETNAM 261 2-ethoxyphenol FORMUL 261 C8 H10 O2 RESIDUE 262 20 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 O8 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 O12 H7 CONECT O8 2 C5 P9 CONECT P9 4 O8 O10 O11 O14 CONECT O10 2 P9 H10 CONECT O11 2 P9 H11 CONECT O14 1 P9 CONECT O12 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H10 1 O10 CONECT H11 1 O11 END HET 262 20 HETSYN 262 RU78262 HETNAM 262 2-FORMYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 262 C7 H7 O5 P RESIDUE 263 20 CONECT C4 3 C14 C7 H4 CONECT C14 3 C4 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 H6 CONECT C11 3 C6 C7 H11 CONECT C7 3 C4 C11 C8 CONECT C8 4 C7 H81 H82 H83 CONECT C13 4 C14 N1 H131 H132 CONECT N1 2 C13 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 END HET 263 20 HETNAM 263 1-(azidomethyl)-3-methylbenzene FORMUL 263 C8 H9 N3 RESIDUE 264 18 CONECT CAF 3 CAD CAJ HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAF CAG NAI CONECT NAI 3 CAJ CAH HAI CONECT CAH 4 NAI CAB HAH1 HAH2 CONECT CAB 2 CAH NAA CONECT NAA 1 CAB CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAI 1 NAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET 264 18 HETNAM 264 (phenylamino)acetonitrile FORMUL 264 C8 H8 N2 RESIDUE 265 11 CONECT CAE 3 CAC CAG HAE CONECT CAC 3 CAE CAD HAC CONECT CAD 3 CAC SAF HAD CONECT SAF 2 CAD CAG CONECT CAG 3 CAE SAF NAH CONECT NAH 3 CAG OAB OAA CONECT OAB 1 NAH CONECT OAA 1 NAH CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAD 1 CAD END HET 265 11 HETNAM 265 2-nitrothiophene FORMUL 265 C4 H3 N1 O2 S1 RESIDUE 266 19 CONECT CAA 4 CAC HAA1 HAA2 HAA3 CONECT CAC 4 CAA CAE HAC1 HAC2 CONECT CAE 4 CAC SAG HAE1 HAE2 CONECT SAG 2 CAE CAF CONECT CAF 4 SAG CAD HAF1 HAF2 CONECT CAD 4 CAF OAB HAD1 HAD2 CONECT OAB 2 CAD HAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAE1 1 CAE CONECT HAE2 1 CAE CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAB 1 OAB END HET 266 19 HETNAM 266 2-(propylsulfanyl)ethanol FORMUL 266 C5 H12 O1 S1 RESIDUE 267 20 CONECT C4 3 C14 C7 H4 CONECT C14 3 C4 C5 C13 CONECT C5 3 C14 C6 H5 CONECT C6 3 C5 C11 H6 CONECT C11 3 C6 C7 H11 CONECT C7 3 C4 C11 C8 CONECT C8 4 C7 H81 H82 H83 CONECT C13 4 C14 N1 H131 H132 CONECT N1 2 C13 N2 CONECT N2 2 N1 N3 CONECT N3 1 N2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H131 1 C13 CONECT H132 1 C13 END HET 267 20 HETNAM 267 1-(azidomethyl)-3-methylbenzene FORMUL 267 C8 H9 N3 RESIDUE 268 20 CONECT CAE 3 CAC CAJ HAE CONECT CAC 3 CAE CAB HAC CONECT CAB 3 CAC CAD HAB CONECT CAD 3 CAB CAF HAD CONECT CAF 3 CAD CAJ HAF CONECT CAJ 3 CAE CAF OAI CONECT OAI 2 CAJ CAH CONECT CAH 4 OAI CAG HAH1 HAH2 CONECT CAG 4 CAH OAA HAG1 HAG2 CONECT OAA 2 CAG HAA CONECT HAE 1 CAE CONECT HAC 1 CAC CONECT HAB 1 CAB CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH1 1 CAH CONECT HAH2 1 CAH CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAA 1 OAA END HET 268 20 HETNAM 268 2-phenoxyethanol FORMUL 268 C8 H10 O2 RESIDUE 269 22 CONECT CAF 3 CAD CAJ HAF CONECT CAD 3 CAF CAC HAD CONECT CAC 3 CAD CAE HAC CONECT CAE 3 CAC CAG HAE CONECT CAG 3 CAE CAJ HAG CONECT CAJ 3 CAF CAG CAK CONECT CAK 4 CAJ OAA CAI HAK CONECT OAA 2 CAK HAA CONECT CAI 4 CAK CAH HAI1 HAI2 CONECT CAH 4 CAI CLAB HAH1 HAH2 CONECT CLAB 1 CAH CONECT HAF 1 CAF CONECT HAD 1 CAD CONECT HAC 1 CAC CONECT HAE 1 CAE CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAA 1 OAA CONECT HAI1 1 CAI CONECT HAI2 1 CAI CONECT HAH1 1 CAH CONECT HAH2 1 CAH END HET 269 22 HETNAM 269 (1R)-3-chloro-1-phenylpropan-1-ol FORMUL 269 C9 H11 Cl1 O1 RESIDUE 26A 38 CONECT C10 4 N6 H101 H102 H103 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 H91 H92 H93 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT C4 3 C5 N3 N9 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 O4' C2' H1' CONECT O4' 2 C1' C4' CONECT C4' 4 O4' C5' C3' H4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO'3 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT HO'3 1 O3' END HET 26A 38 HETNAM 26A 6N-DIMETHYLADENOSINE FORMUL 26A C12 H17 N5 O4 RESIDUE 26B 72 CONECT N 3 CA C8 HN CONECT CA 4 N C C2 HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT C1 4 C2 H1 H1A H1B CONECT C2 4 CA C1 O3 H2 CONECT O3 2 C2 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 4 C4 H5 H5A H5B CONECT C6 4 C4 H6 H6A H6B CONECT C7 4 C4 H7 H7A H7B CONECT C8 3 N O9 C10 CONECT O9 1 C8 CONECT C10 3 C8 C11 C19 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 C18 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 N20 CONECT N20 3 C19 C21 HN20 CONECT C21 3 N20 O22 N23 CONECT O22 1 C21 CONECT N23 3 C21 C24 HN23 CONECT C24 3 N23 C25 C31 CONECT C25 3 C24 C26 C27 CONECT C26 4 C25 H26 H26A H26B CONECT C27 3 C25 C28 H27 CONECT C28 3 C27 C29 C30 CONECT C29 4 C28 H29 H29A H29B CONECT C30 3 C28 C31 H30 CONECT C31 3 C24 C30 C32 CONECT C32 4 C31 H32 H32A H32B CONECT HN 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H5B 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H7B 1 C7 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT HN20 1 N20 CONECT HN23 1 N23 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 END HET 26B 72 HETNAM 26B O-tert-butyl-N-[(3-{[(2,4,6-trimethylphenyl)carbamoyl]a HETNAM 2 26B mino}naphthalen-2-yl)carbonyl]-L-threonine FORMUL 26B C29 H35 N3 O5 RESIDUE 26C 25 CONECT O17 1 C15 CONECT C15 3 O17 O16 C6 CONECT O16 2 C15 H16 CONECT C6 3 C15 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 C7 CONECT C2 3 C1 C3 H2 CONECT C7 3 C3 C12 C8 CONECT C12 3 C7 F2 C11 CONECT F2 1 C12 CONECT C11 3 C12 C10 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C8 H9 CONECT C8 3 C7 C9 F1 CONECT F1 1 C8 CONECT H16 1 O16 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 END HET 26C 25 HETNAM 26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL 26C C13 H8 F2 O2 RESIDUE 26D 15 CONECT N1 3 C3 HN11 HN12 CONECT C3 3 N1 N3 C5 CONECT N3 2 C3 C2 CONECT C5 3 C3 C6 H5 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 C2 H4 CONECT C2 3 N3 C4 N2 CONECT N2 3 C2 HN21 HN22 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 26D 15 HETNAM 26D PYRIDINE-2,6-DIAMINE FORMUL 26D C5 H7 N3 RESIDUE 26E 22 CONECT O2 1 S1 CONECT S1 4 O2 O1 N2 N1 CONECT O1 1 S1 CONECT N2 3 S1 H1 H2 CONECT N1 3 S1 C3 H3 CONECT C3 4 N1 C7 H4 H5 CONECT B11 4 C7 B6 B2 B10 CONECT B10 4 B11 B6 B5 B9 CONECT B9 4 B5 B10 B4 C8 CONECT C8 4 C7 B3 B9 B4 CONECT H1 1 N2 CONECT H2 1 N2 CONECT H3 1 N1 CONECT H4 1 C3 CONECT H5 1 C3 END HET 26E 22 HETNAM 26E 7-(sulfamoylamino)methyl-7,8-dicarba-nido-undecaborane FORMUL 26E C3 H5 B9 N2 O2 S1 RESIDUE 26F 70 CONECT C1 3 C3 C10 H1 CONECT C2 3 C4 C10 H2 CONECT C3 3 C1 C11 H3 CONECT C4 3 C2 C11 H4 CONECT C5 3 C7 C12 H5 CONECT C6 3 C8 C12 H6 CONECT C7 3 C5 C13 H7 CONECT C8 3 C6 C13 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C1 C2 C25 CONECT C11 3 C3 C4 O35 CONECT C12 3 C5 C6 O36 CONECT C13 3 C7 C8 S42 CONECT C14 3 C9 N27 N29 CONECT C15 3 C9 N28 O37 CONECT C16 3 N27 N28 O38 CONECT C17 3 C21 N31 O32 CONECT C18 4 C19 N29 H18 H18A CONECT C19 4 C18 N30 H19 H19A CONECT C20 4 C21 N29 H20 H20A CONECT C21 4 C17 C20 N30 H21 CONECT C22 4 O35 H22 H22A H22B CONECT C23 4 O37 H23 H23A H23B CONECT C24 4 O38 H24 H24A H24B CONECT C25 4 C10 N31 H25 H25A CONECT C26 4 O36 F39 F40 F41 CONECT N27 2 C14 C16 CONECT N28 2 C15 C16 CONECT N29 3 C14 C18 C20 CONECT N30 3 C19 C21 S42 CONECT N31 3 C17 C25 HN31 CONECT O32 1 C17 CONECT O33 1 S42 CONECT O34 1 S42 CONECT O35 2 C11 C22 CONECT O36 2 C12 C26 CONECT O37 2 C15 C23 CONECT O38 2 C16 C24 CONECT F39 1 C26 CONECT F40 1 C26 CONECT F41 1 C26 CONECT S42 4 C13 N30 O33 O34 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT HN31 1 N31 END HET 26F 70 HETNAM 26F (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl HETNAM 2 26F )-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2- HETNAM 3 26F carboxamide FORMUL 26F C26 H28 F3 N5 O7 S1 RESIDUE 26G 35 CONECT CM2 4 C2A H1 H2 H3 CONECT N4A 3 C4A H4 H5 CONECT C02 4 C6 O31 H6 H7 CONECT C6 4 C02 C5 H8 H9 CONECT C2 3 C01 C30 H10 CONECT C5 3 C6 C4 C28 CONECT C4 3 C5 C01 H11 CONECT C01 3 C2 C4 C7A CONECT C7A 4 C01 C5A H12 H13 CONECT C4A 3 N4A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H14 CONECT C5A 3 C7A C4A C6A CONECT C28 3 C5 C30 H15 CONECT C30 3 C2 C28 H16 CONECT O31 2 C02 H17 CONECT H1 1 CM2 CONECT H2 1 CM2 CONECT H3 1 CM2 CONECT H4 1 N4A CONECT H5 1 N4A CONECT H6 1 C02 CONECT H7 1 C02 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C2 CONECT H11 1 C4 CONECT H12 1 C7A CONECT H13 1 C7A CONECT H14 1 C6A CONECT H15 1 C28 CONECT H16 1 C30 CONECT H17 1 O31 END HET 26G 35 HETNAM 26G 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}eth HETNAM 2 26G anol FORMUL 26G C14 H17 N3 O1 RESIDUE 26J 55 CONECT NBE 3 OAE CAX H1 CONECT OAE 2 NBE H2 CONECT CAX 3 NBE CBB CAJ CONECT CBB 3 CAX SAV CBA CONECT SAV 2 CBB CAY CONECT CAY 3 SAV NAR NBF CONECT NAR 2 CAY CAZ CONECT CAZ 3 NAR OAD CBA CONECT OAD 1 CAZ CONECT CBA 3 CBB CAZ CAK CONECT CAK 3 CBA CAW H3 CONECT CAW 3 CAK CBG CAJ CONECT CBG 4 CAW FAG FAH FAF CONECT FAG 1 CBG CONECT FAH 1 CBG CONECT FAF 1 CBG CONECT CAJ 3 CAX CAW H4 CONECT NBF 3 CAY CAM CAL CONECT CAM 4 NBF CAO H5 H6 CONECT CAO 4 CAM NBH H7 H8 CONECT NBH 3 CAO CAN C30 CONECT CAN 4 NBH CAL H10 H11 CONECT CAL 4 NBF CAN H12 H13 CONECT C30 4 NBH C31 H14 H15 CONECT C31 4 C30 C32 C36 H16 CONECT C32 4 C31 C33 H17 H18 CONECT C33 4 C32 C34 H19 H20 CONECT C34 4 C33 C35 H21 H22 CONECT C35 4 C34 C36 H23 H24 CONECT C36 4 C31 C35 H25 H26 CONECT H1 1 NBE CONECT H2 1 OAE CONECT H3 1 CAK CONECT H4 1 CAJ CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAO CONECT H8 1 CAO CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 C30 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C32 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C35 CONECT H24 1 C35 CONECT H25 1 C36 CONECT H26 1 C36 END HET 26J 55 HETNAM 26J 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifl HETNAM 2 26J uoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form FORMUL 26J C20 H25 F3 N4 O2 S RESIDUE 26K 37 CONECT N1 3 C2 C1 C3 CONECT N3 3 C7 C8 N6 CONECT C4 4 C3 N2 H2 H3 CONECT C5 3 C6 N2 N7 CONECT C6 3 C5 C7 H4 CONECT C7 3 N3 C6 H5 CONECT C8 3 N3 N7 C9 CONECT C10 3 C9 C12 C11 CONECT C13 3 C9 N6 H6 CONECT C2 4 N1 H7 H8 H9 CONECT C1 4 N1 H10 H11 H12 CONECT C3 4 N1 C4 H13 H14 CONECT N2 3 C4 C5 H15 CONECT N7 2 C5 C8 CONECT C9 3 C8 C10 C13 CONECT C12 3 C10 N5 H16 CONECT N5 3 C12 N4 H17 CONECT N4 2 N5 C11 CONECT C11 3 C10 N4 H18 CONECT N6 2 N3 C13 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C13 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C3 CONECT H14 1 C3 CONECT H15 1 N2 CONECT H16 1 C12 CONECT H17 1 N5 CONECT H18 1 C11 END HET 26K 37 HETNAM 26K N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyri HETNAM 2 26K midin-5-yl]ethane-1,2-diamine FORMUL 26K C13 H17 N7 RESIDUE 26L 50 CONECT N1 3 C1 H1 H2 CONECT C1 4 N1 C6 C2 H4 CONECT C6 4 C1 C5 N2 H5 CONECT C5 4 C6 C4 H6 H7 CONECT C4 4 C5 C3 H8 H9 CONECT C3 4 C4 C2 H10 H11 CONECT C2 4 C1 C3 H12 H13 CONECT N2 3 C6 C7 H14 CONECT C7 3 N2 C22 N3 CONECT C22 3 C7 C21 H15 CONECT C21 3 C22 N5 H16 CONECT N5 3 C21 C8 N4 CONECT C8 3 N5 N3 C9 CONECT N3 2 C7 C8 CONECT N4 2 N5 C20 CONECT C20 3 N4 C9 H17 CONECT C9 3 C8 C20 C10 CONECT C10 3 C9 C19 C11 CONECT C19 3 C10 C18 H18 CONECT C18 3 C19 C17 H19 CONECT C17 3 C18 C12 C16 CONECT C12 3 C17 C11 C13 CONECT C11 3 C10 C12 H20 CONECT C16 3 C17 C15 H21 CONECT C15 3 C16 C14 H22 CONECT C14 3 C15 C13 H23 CONECT C13 3 C12 C14 H24 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H4 1 C1 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C5 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 N2 CONECT H15 1 C22 CONECT H16 1 C21 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C18 CONECT H20 1 C11 CONECT H21 1 C16 CONECT H22 1 C15 CONECT H23 1 C14 CONECT H24 1 C13 END HET 26L 50 HETNAM 26L (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin- HETNAM 2 26L 5-yl]cyclohexane-1,2-diamine FORMUL 26L C22 H23 N5 RESIDUE 26M 51 CONECT C17 3 C16 C12 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C14 C12 H5 CONECT C12 3 C17 C13 C9 CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C6 H9 CONECT C6 3 C7 C11 O5 CONECT O5 2 C6 C4 CONECT C4 4 O5 C2 H10 H11 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H12 CONECT C1' 4 N1 O5' C2' H13 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H14 CONECT C6' 4 C5' O6' H15 H16 CONECT O6' 2 C6' H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' H19 CONECT C3' 4 C4' O3' C2' H20 CONECT O3' 2 C3' H21 CONECT C2' 4 C1' C3' O2' H22 CONECT O2' 2 C2' H23 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N1 CONECT H13 1 C1' CONECT H14 1 C5' CONECT H15 1 C6' CONECT H16 1 C6' CONECT H17 1 O6' CONECT H18 1 C4' CONECT H19 1 O4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C2' CONECT H23 1 O2' END HET 26M 51 HETNAM 26M N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine FORMUL 26M C20 H23 N1 O7 RESIDUE 26N 76 CONECT C 3 C1 C4 H CONECT F 1 C18 CONECT N 2 C1 C2 CONECT O 1 C7 CONECT C1 3 C N H1 CONECT F1 1 C18 CONECT N1 3 C4 C5 HN1 CONECT O1 1 C5 CONECT C2 3 N C3 H2 CONECT F2 1 C18 CONECT N2 3 C6 C7 HN2 CONECT C3 3 C2 C4 H3 CONECT F3 1 C24 CONECT N3 3 C11 C12 C22 CONECT C4 3 C N1 C3 CONECT N4 3 C13 C14 C21 CONECT C5 3 N1 O1 C6 CONECT N5 3 C27 C28 HN5 CONECT C6 4 N2 C5 C25 H6 CONECT C7 3 O N2 C8 CONECT C8 3 C7 C9 C24 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 N3 C10 C23 CONECT C12 4 N3 C13 H12 H12A CONECT C13 4 N4 C12 H13 H13A CONECT C14 3 N4 C15 C20 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 C19 CONECT C18 4 F F1 F2 C17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C14 C19 H20 CONECT C21 4 N4 C22 H21 H21A CONECT C22 4 N3 C21 H22 H22A CONECT C23 3 C11 C24 H23 CONECT C24 3 F3 C8 C23 CONECT C25 4 C6 C26 H25 H25A CONECT C26 3 C25 C27 C29 CONECT C27 3 N5 C26 H27 CONECT C28 3 N5 C29 C33 CONECT C29 3 C26 C28 C30 CONECT C30 3 C29 C31 H30 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C28 C32 H33 CONECT H 1 C CONECT H1 1 C1 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 END HET 26N 76 HETNAM 26N Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]pipera HETNAM 2 26N zin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide FORMUL 26N C34 H30 F4 N6 O2 RESIDUE 26O 43 CONECT C1 4 C2 O5 NAL H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT NAL 3 C1 CAM HNAL CONECT CAM 3 NAL NAN SAO CONECT NAN 3 CAM NAP HNAN CONECT SAO 1 CAM CONECT NAP 2 NAN CAQ CONECT CAQ 3 NAP CAR HAQ CONECT CAR 3 CAQ CAS CAW CONECT CAS 3 CAR CAT OAX CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAV HAU CONECT CAV 3 CAU CAW HAV CONECT CAW 3 CAR CAV HAW CONECT OAX 2 CAS HOAX CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 CONECT HNAL 1 NAL CONECT HNAN 1 NAN CONECT HAQ 1 CAQ CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HOAX 1 OAX END HET 26O 43 HETSYN 26O 2-hydroxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosem HETSYN 2 26O icarbazone; N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hy HETSYN 3 26O drazino}carbonothioyl)-beta-D-glucosylamine; N-({(2E)-2 HETSYN 4 26O -[(2-hydroxyphenyl)methylidene]hydrazino}carbonothioyl) HETSYN 5 26O -D-glucosylamine; N-({(2E)-2-[(2-hydroxyphenyl)methylid HETSYN 6 26O ene]hydrazino}carbonothioyl)-glucosylamine HETNAM 26O N-({(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazino}carb HETNAM 2 26O onothioyl)-beta-D-glucopyranosylamine FORMUL 26O C14 H19 N3 O6 S1 RESIDUE 26P 24 CONECT C1 3 O11 O12 C2 CONECT O11 1 C1 CONECT O12 2 C1 HOC CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 HN21 HN22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 3 C5 O6 C7 CONECT O6 1 C6 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 HO CONECT HOC 1 O12 CONECT H2 1 C2 CONECT HN21 1 N2 CONECT HN22 1 N2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO 1 O72 END HET 26P 24 HETNAM 26P 2-AMINO-6-OXOPIMELIC ACID FORMUL 26P C7 H11 N1 O5 RESIDUE 26Q 51 CONECT C17 3 C16 C12 H1 CONECT C16 3 C17 C15 H2 CONECT C15 3 C16 C14 H3 CONECT C14 3 C15 C13 H4 CONECT C13 3 C14 C12 H5 CONECT C12 3 C17 C13 C9 CONECT C9 3 C12 C8 C10 CONECT C8 3 C9 C7 H6 CONECT C7 3 C8 C6 H7 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C6 H9 CONECT C6 3 C7 C11 C5 CONECT C5 3 C6 C4 H10 CONECT C4 3 C5 C2 H11 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H12 CONECT C1' 4 N1 O5' C2' H13 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H14 CONECT C6' 4 C5' O6' H15 H16 CONECT O6' 2 C6' H17 CONECT C4' 4 C5' O4' C3' H18 CONECT O4' 2 C4' H19 CONECT C3' 4 C4' O3' C2' H20 CONECT O3' 2 C3' H21 CONECT C2' 4 C1' C3' O2' H22 CONECT O2' 2 C2' H23 CONECT H1 1 C17 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C13 CONECT H6 1 C8 CONECT H7 1 C7 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C5 CONECT H11 1 C4 CONECT H12 1 N1 CONECT H13 1 C1' CONECT H14 1 C5' CONECT H15 1 C6' CONECT H16 1 C6' CONECT H17 1 O6' CONECT H18 1 C4' CONECT H19 1 O4' CONECT H20 1 C3' CONECT H21 1 O3' CONECT H22 1 C2' CONECT H23 1 O2' END HET 26Q 51 HETNAM 26Q N-[(2E)-3-(biphenyl-4-yl)prop-2-enoyl]-beta-D-glucopyra HETNAM 2 26Q nosylamine FORMUL 26Q C21 H23 N1 O6 RESIDUE 26R 55 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C15 C10 H4 CONECT C15 4 C13 H5 H6 H7 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C7 H11 CONECT C7 3 C8 C12 C6 CONECT C6 4 C7 C4 H12 H13 CONECT C4 4 C6 C5 C2 H14 CONECT C5 4 C4 H15 H16 H17 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H18 CONECT C1' 4 N1 O5' C2' H19 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H20 CONECT C6' 4 C5' O6' H21 H22 CONECT O6' 2 C6' H23 CONECT C4' 4 C5' O4' C3' H24 CONECT O4' 2 C4' H25 CONECT C3' 4 C4' O3' C2' H26 CONECT O3' 2 C3' H27 CONECT C2' 4 C1' C3' O2' H28 CONECT O2' 2 C2' H29 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C4 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C5 CONECT H18 1 N1 CONECT H19 1 C1' CONECT H20 1 C5' CONECT H21 1 C6' CONECT H22 1 C6' CONECT H23 1 O6' CONECT H24 1 C4' CONECT H25 1 O4' CONECT H26 1 C3' CONECT H27 1 O3' CONECT H28 1 C2' CONECT H29 1 O2' END HET 26R 55 HETNAM 26R N-{(2R)-2-methyl-3-[4-(propan-2-yl)phenyl]propanoyl}-be HETNAM 2 26R ta-D-glucopyranosylamine FORMUL 26R C19 H29 N1 O6 RESIDUE 26S 72 CONECT C1 3 C5 C11 H1 CONECT C2 3 C6 C11 H2 CONECT C3 3 C7 C10 H3 CONECT C4 3 C8 C10 H4 CONECT C5 3 C1 C12 H5 CONECT C6 3 C2 C12 H6 CONECT C7 3 C3 C13 H7 CONECT C8 3 C4 C13 H8 CONECT C9 3 C14 C15 H9 CONECT C10 3 C3 C4 C26 CONECT C11 3 C1 C2 C27 CONECT C12 3 C5 C6 O36 CONECT C13 3 C7 C8 S39 CONECT C14 3 C9 N28 N30 CONECT C15 3 C9 N29 O37 CONECT C16 3 N28 N29 O38 CONECT C17 3 C21 N32 O33 CONECT C18 4 C19 N30 H18 H18A CONECT C19 4 C18 N31 H19 H19A CONECT C20 4 C21 N30 H20 H20A CONECT C21 4 C17 C20 N31 H21 CONECT C22 4 C26 H22 H22A H22B CONECT C23 4 O36 H23 H23A H23B CONECT C24 4 O37 H24 H24A H24B CONECT C25 4 O38 H25 H25A H25B CONECT C26 4 C10 C22 H26 H26A CONECT C27 4 C11 N32 H27 H27A CONECT N28 2 C14 C16 CONECT N29 2 C15 C16 CONECT N30 3 C14 C18 C20 CONECT N31 3 C19 C21 S39 CONECT N32 3 C17 C27 HN32 CONECT O33 1 C17 CONECT O34 1 S39 CONECT O35 1 S39 CONECT O36 2 C12 C23 CONECT O37 2 C15 C24 CONECT O38 2 C16 C25 CONECT S39 4 C13 N31 O34 O35 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H22B 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT HN32 1 N32 END HET 26S 72 HETNAM 26S (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl) HETNAM 2 26S sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide FORMUL 26S C27 H33 N5 O6 S1 RESIDUE 26T 22 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 O13 CONECT C03 4 C02 C04 O12 H4 CONECT C04 3 C03 C05 O11 CONECT C05 4 C04 O06 H5 H6 CONECT O06 2 C05 P07 CONECT P07 4 O06 O08 O09 O10 CONECT O08 2 P07 H7 CONECT O09 2 P07 H8 CONECT O10 1 P07 CONECT O11 1 C04 CONECT O12 2 C03 H9 CONECT O13 1 C02 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C05 CONECT H6 1 C05 CONECT H7 1 O08 CONECT H8 1 O09 CONECT H9 1 O12 END HET 26T 22 HETNAM 26T (3R)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate FORMUL 26T C5 H9 O7 P1 RESIDUE 26U 53 CONECT C15 4 C33 C14 H15 H15A CONECT C33 4 C15 C17 H33 H33A CONECT C17 4 C33 C12 C49 H17 CONECT C12 4 C17 H12 H12A H12B CONECT C49 4 C17 H49 H49A H49B CONECT C14 3 C15 O32 N1 CONECT O32 1 C14 CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H49 1 C49 CONECT H49A 1 C49 CONECT H49B 1 C49 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 26U 53 HETNAM 26U N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-proli HETNAM 2 26U namide FORMUL 26U C19 H28 N4 O2 RESIDUE 26V 56 CONECT C12 3 C11 C7 H1 CONECT C11 3 C12 C16 C10 CONECT C16 4 C11 C15 H2 H3 CONECT C15 4 C16 C14 H4 H5 CONECT C14 4 C15 C13 H6 H7 CONECT C13 4 C14 C10 H8 H9 CONECT C10 3 C11 C13 C9 CONECT C9 3 C10 C8 H10 CONECT C8 3 C9 C7 H11 CONECT C7 3 C12 C8 C6 CONECT C6 4 C7 C5 H12 H13 CONECT C5 4 C6 C4 H14 H15 CONECT C4 4 C5 C2 H16 H17 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H18 CONECT C1' 4 N1 O5' C2' H19 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H20 CONECT C6' 4 C5' O6' H21 H22 CONECT O6' 2 C6' H23 CONECT C4' 4 C5' O4' C3' H24 CONECT O4' 2 C4' H25 CONECT C3' 4 C4' O3' C2' H26 CONECT O3' 2 C3' H27 CONECT C2' 4 C1' C3' O2' H28 CONECT O2' 2 C2' H29 CONECT H1 1 C12 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C9 CONECT H11 1 C8 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 N1 CONECT H19 1 C1' CONECT H20 1 C5' CONECT H21 1 C6' CONECT H22 1 C6' CONECT H23 1 O6' CONECT H24 1 C4' CONECT H25 1 O4' CONECT H26 1 C3' CONECT H27 1 O3' CONECT H28 1 C2' CONECT H29 1 O2' END HET 26V 56 HETNAM 26V N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]-beta- HETNAM 2 26V D-glucopyranosylamine FORMUL 26V C20 H29 N1 O6 RESIDUE 26W 52 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C10 H4 H5 CONECT C10 3 C13 C11 C9 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C7 H7 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C7 3 C12 C8 C5 CONECT C5 4 C7 C6 C4 H10 CONECT C6 4 C5 H11 H12 H13 CONECT C4 4 C5 C2 H14 H15 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H16 CONECT C1' 4 N1 O5' C2' H17 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H18 CONECT C6' 4 C5' O6' H19 H20 CONECT O6' 2 C6' H21 CONECT C4' 4 C5' O4' C3' H22 CONECT O4' 2 C4' H23 CONECT C3' 4 C4' O3' C2' H24 CONECT O3' 2 C3' H25 CONECT C2' 4 C1' C3' O2' H26 CONECT O2' 2 C2' H27 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C13 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 N1 CONECT H17 1 C1' CONECT H18 1 C5' CONECT H19 1 C6' CONECT H20 1 C6' CONECT H21 1 O6' CONECT H22 1 C4' CONECT H23 1 O4' CONECT H24 1 C3' CONECT H25 1 O3' CONECT H26 1 C2' CONECT H27 1 O2' END HET 26W 52 HETNAM 26W N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosy HETNAM 2 26W lamine FORMUL 26W C18 H27 N1 O6 RESIDUE 26X 63 CONECT C1 4 C2 C H1 H2 CONECT C2 3 C1 N O CONECT C3 4 C4 N H3 H4 CONECT N6 2 C24 C25 CONECT C7 3 C8 C22 C6 CONECT C8 3 C7 C9 N2 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 C11 H5 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 N3 CONECT C14 3 C9 C13 H8 CONECT C15 3 C16 O1 N3 CONECT C16 3 C15 N5 C17 CONECT C19 4 C20 C21 N4 H9 CONECT C20 4 C19 C21 H10 H11 CONECT C21 4 C19 C20 H12 H13 CONECT C22 3 C7 C26 C23 CONECT C24 3 N6 C23 H14 CONECT O1 1 C15 CONECT N5 2 C16 C18 CONECT C18 3 N5 N4 H15 CONECT N4 3 C19 C18 C17 CONECT C17 3 C16 N4 H16 CONECT N3 3 C13 C15 H17 CONECT C26 3 C22 C25 H18 CONECT C25 3 N6 C26 H19 CONECT C23 3 C22 C24 H20 CONECT C6 3 C7 N1 H21 CONECT N2 2 C8 N1 CONECT N1 3 C6 N2 C4 CONECT C4 4 C3 N1 C5 H22 CONECT C5 4 C4 N H23 H24 CONECT N 3 C2 C3 C5 CONECT O 1 C2 CONECT C 4 C1 H25 H26 H27 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C24 CONECT H15 1 C18 CONECT H16 1 C17 CONECT H17 1 N3 CONECT H18 1 C26 CONECT H19 1 C25 CONECT H20 1 C23 CONECT H21 1 C6 CONECT H22 1 C4 CONECT H23 1 C5 CONECT H24 1 C5 CONECT H25 1 C CONECT H26 1 C CONECT H27 1 C END HET 26X 63 HETNAM 26X 1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-p HETNAM 2 26X yridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide FORMUL 26X C27 H27 N7 O2 RESIDUE 26Y 50 CONECT C14 4 C13 H1 H2 H3 CONECT C13 4 C14 C15 C10 H4 CONECT C15 4 C13 H5 H6 H7 CONECT C10 3 C13 C9 C11 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H9 CONECT C11 3 C10 C12 H10 CONECT C12 3 C11 C7 H11 CONECT C7 3 C8 C12 C6 CONECT C6 3 C7 C4 H12 CONECT C4 3 C6 C2 H13 CONECT C2 3 C4 O3 N1 CONECT O3 1 C2 CONECT N1 3 C2 C1' H14 CONECT C1' 4 N1 O5' C2' H15 CONECT O5' 2 C1' C5' CONECT C5' 4 O5' C6' C4' H16 CONECT C6' 4 C5' O6' H17 H18 CONECT O6' 2 C6' H19 CONECT C4' 4 C5' O4' C3' H20 CONECT O4' 2 C4' H21 CONECT C3' 4 C4' O3' C2' H22 CONECT O3' 2 C3' H23 CONECT C2' 4 C1' C3' O2' H24 CONECT O2' 2 C2' H25 CONECT H1 1 C14 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C9 CONECT H9 1 C8 CONECT H10 1 C11 CONECT H11 1 C12 CONECT H12 1 C6 CONECT H13 1 C4 CONECT H14 1 N1 CONECT H15 1 C1' CONECT H16 1 C5' CONECT H17 1 C6' CONECT H18 1 C6' CONECT H19 1 O6' CONECT H20 1 C4' CONECT H21 1 O4' CONECT H22 1 C3' CONECT H23 1 O3' CONECT H24 1 C2' CONECT H25 1 O2' END HET 26Y 50 HETNAM 26Y N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-g HETNAM 2 26Y lucopyranosylamine FORMUL 26Y C18 H25 N1 O6 RESIDUE 26Z 41 CONECT N01 2 C07 C08 CONECT N02 3 C08 C09 HN02 CONECT N03 3 C07 HN03 HN0A CONECT N04 3 C15 HN04 HN0B CONECT N05 3 S26 HN05 HN0C CONECT C06 3 C07 C10 S25 CONECT C07 3 N01 N03 C06 CONECT C08 3 N01 N02 S25 CONECT C09 3 N02 C17 C21 CONECT C10 3 C06 C11 O22 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 N04 C14 C16 CONECT C16 3 C11 C15 H16 CONECT C17 3 C09 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 S26 CONECT C20 3 C19 C21 H20 CONECT C21 3 C09 C20 H21 CONECT O22 1 C10 CONECT O23 1 S26 CONECT O24 1 S26 CONECT S25 2 C06 C08 CONECT S26 4 N05 C19 O23 O24 CONECT HN02 1 N02 CONECT HN03 1 N03 CONECT HN0A 1 N03 CONECT HN04 1 N04 CONECT HN0B 1 N04 CONECT HN05 1 N05 CONECT HN0C 1 N05 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 END HET 26Z 41 HETNAM 26Z 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}b HETNAM 2 26Z enzenesulfonamide FORMUL 26Z C16 H15 N5 O3 S2 RESIDUE 270 17 CONECT N1 2 C1 C2 CONECT C1 4 N1 N3 N2 H1 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C2 C6 N3 CONECT N3 2 C1 C7 CONECT N2 3 C1 H21 H22 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H21 1 N2 CONECT H22 1 N2 END HET 270 17 HETSYN 270 ZK-800270 HETNAM 270 2H-BENZOIMIDAZOL-2-YLAMINE FORMUL 270 C7 H7 N3 RESIDUE 271 20 CONECT N03 3 C04 C23 H03 CONECT C04 4 N03 H041 H042 H043 CONECT C23 4 N03 C24 H231 H232 CONECT C24 3 C23 C25 C29 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C24 C28 H29 CONECT H03 1 N03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H043 1 C04 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 271 20 HETNAM 271 N-methyl-1-phenylmethanamine FORMUL 271 C8 H11 N RESIDUE 272 27 CONECT C1 3 C2 C6 O24 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O10 2 C3 N11 CONECT N11 2 O10 C12 CONECT C12 3 C4 N11 C13 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O23 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 O22 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O22 2 C16 H22 CONECT O23 2 C14 H23 CONECT O24 2 C1 H24 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H22 1 O22 CONECT H23 1 O23 CONECT H24 1 O24 END HET 272 27 HETNAM 272 4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL FORMUL 272 C13 H9 N1 O4 RESIDUE 273 20 CONECT C1 4 C2 C5 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C1 C4 C6 H5 CONECT C6 3 C5 N7 N8 CONECT N7 3 C6 H71 H72 CONECT N8 2 C6 H8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H71 1 N7 CONECT H72 1 N7 CONECT H8 1 N8 END HET 273 20 HETNAM 273 cyclopentanecarboximidamide FORMUL 273 C6 H12 N2 RESIDUE 274 69 CONECT C22 3 O4 C19 N4 CONECT O4 1 C22 CONECT C19 3 C22 C18 C20 CONECT C18 3 C19 C21 C17 CONECT C21 4 C18 H211 H212 H213 CONECT C20 3 C19 C23 N3 CONECT C23 4 C20 H231 H232 H233 CONECT N3 3 C20 C17 H3 CONECT C17 3 C18 N3 C16 CONECT C16 3 C17 C14 H16 CONECT C14 3 C16 C12 C15 CONECT C12 3 C14 C9 C13 CONECT C9 3 C12 C8 H9 CONECT C15 3 C14 O3 N2 CONECT O3 1 C15 CONECT N2 3 C15 C13 H2 CONECT C13 3 C12 N2 C11 CONECT C11 3 C13 C10 H11 CONECT C10 3 C11 C8 H10 CONECT C8 3 C9 C10 S1 CONECT S1 4 C8 O1 O2 N1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 C7 C3 CONECT C7 4 N1 H7C1 H7C2 H7C3 CONECT C3 3 N1 C1 C6 CONECT C1 3 C3 C2 H1 CONECT C2 3 C1 CL1 C4 CONECT CL1 1 C2 CONECT C4 3 C2 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C3 C5 H6 CONECT C24 4 C27 N4 H241 H242 CONECT C27 4 C24 N5 H271 H272 CONECT N5 3 C27 C28 C26 CONECT C28 4 N5 H281 H282 H283 CONECT C26 4 N5 C25 H261 H262 CONECT C25 4 C26 N4 H251 H252 CONECT N4 3 C22 C24 C25 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H3 1 N3 CONECT H16 1 C16 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H7C3 1 C7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H283 1 C28 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H251 1 C25 CONECT H252 1 C25 END HET 274 69 HETSYN 274 MET KINASE INHIBITOR HETNAM 274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4-METHYLPI HETNAM 2 274 PERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL}METHYLENE)-N-METH HETNAM 3 274 YL-2-OXOINDOLINE-5-SULFONAMIDE FORMUL 274 C28 H30 Cl1 N5 O4 S1 RESIDUE 275 20 CONECT C1 4 C2 H11 H12 H13 CONECT C2 3 C1 C3 N8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 C7 CONECT N6 3 C5 H61 H62 CONECT C7 3 C5 N8 H7 CONECT N8 3 C2 C7 C9 CONECT C9 4 N8 H91 H92 H93 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H7 1 C7 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 END HET 275 20 HETNAM 275 5-amino-1,2-dimethylpyridinium FORMUL 275 C7 H11 N2 1+ RESIDUE 276 47 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O17 CONECT C10 3 C4 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 HN12 CONECT C13 4 N12 H131 H132 H133 CONECT O17 2 C6 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 N27 CONECT C21 3 C20 C22 N29 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT N27 3 C20 C28 HN27 CONECT C28 3 N27 N29 N32 CONECT N29 2 C21 C28 CONECT N32 3 C28 C33 HN32 CONECT C33 3 N32 C34 C38 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 C36 C43 CONECT C36 3 C35 C37 CL44 CONECT C37 3 C36 C38 H37 CONECT C38 3 C33 C37 H38 CONECT C43 4 C35 F45 F46 F47 CONECT CL44 1 C36 CONECT F45 1 C43 CONECT F46 1 C43 CONECT F47 1 C43 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN12 1 N12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HN27 1 N27 CONECT HN32 1 N32 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H38 1 C38 END HET 276 47 HETNAM 276 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-be HETNAM 2 276 nzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide FORMUL 276 C21 H15 Cl1 F3 N5 O2 RESIDUE 277 53 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 H21 H22 CONECT C3 4 C2 C4 C15 H3 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 C1 C5 N20 H6 CONECT C15 4 C3 C17 C35 H15 CONECT C17 4 C15 C18 N33 H17 CONECT C18 3 C17 N19 O32 CONECT N19 3 C18 C42 C45 CONECT N20 3 C6 C22 C23 CONECT C22 3 N20 C27 O31 CONECT C23 4 N20 H231 H232 H233 CONECT C27 4 C22 H271 H272 H273 CONECT O31 1 C22 CONECT O32 1 C18 CONECT N33 3 C17 H331 H332 CONECT C35 4 C15 H351 H352 H353 CONECT C42 4 N19 C43 H421 H422 CONECT C43 4 C42 C44 F52 H43 CONECT C44 4 C43 C45 H441 H442 CONECT C45 4 N19 C44 H451 H452 CONECT F52 1 C43 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H331 1 N33 CONECT H332 1 N33 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H353 1 C35 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 END HET 277 53 HETNAM 277 N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN- HETNAM 2 277 1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMID HETNAM 3 277 E FORMUL 277 C17 H30 F1 N3 O2 RESIDUE 278 18 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N2 C5 C7 CONECT C7 4 C6 N8 H71 H72 CONECT N8 3 C7 H81 H82 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H81 1 N8 CONECT H82 1 N8 END HET 278 18 HETNAM 278 1-(1-methyl-1H-pyrrol-2-yl)methanamine FORMUL 278 C6 H10 N2 RESIDUE 279 50 CONECT C1 3 C2 C5 H1 CONECT C2 3 C1 C7 H2 CONECT C3 3 C5 C9 H3 CONECT C4 3 C6 N22 H4 CONECT C5 3 C1 C3 C13 CONECT C6 3 C4 C8 C14 CONECT C7 3 C2 C9 C15 CONECT C8 3 C6 C10 C16 CONECT C9 3 C3 C7 N23 CONECT C10 3 C8 C12 N22 CONECT C11 3 N20 N21 H11 CONECT C12 3 C10 N21 N23 CONECT C13 3 C5 N25 O26 CONECT C14 3 C6 N24 O27 CONECT C15 4 C7 H151 H152 H153 CONECT C16 4 C8 H161 H162 H163 CONECT C17 4 C19 H171 H172 H173 CONECT C18 4 O28 H181 H182 H183 CONECT C19 4 C17 N24 H191 H192 CONECT N20 2 C11 N22 CONECT N21 2 C11 C12 CONECT N22 3 C4 C10 N20 CONECT N23 3 C9 C12 H23 CONECT N24 3 C14 C19 H24 CONECT N25 3 C13 O28 H25 CONECT O26 1 C13 CONECT O27 1 C14 CONECT O28 2 C18 N25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H11 1 C11 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H23 1 N23 CONECT H24 1 N24 CONECT H25 1 N25 END HET 279 50 HETNAM 279 N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}- HETNAM 2 279 5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide FORMUL 279 C19 H22 N6 O3 RESIDUE 27A 38 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 N1 CONECT C4 3 C3 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C8 N1 H7 H7A CONECT C8 4 C7 N2 H8 H8A CONECT C9 4 C10 N2 H9 H9A CONECT C10 4 C9 N1 H10 H10A CONECT C11 4 N2 H11 H11A H11B CONECT C12 4 C4 N3 H12 H12A CONECT C13 3 N5 S1 N4 CONECT N5 3 C13 HN5 HN5A CONECT S1 1 C13 CONECT N4 2 C13 N3 CONECT N3 2 C12 N4 CONECT N1 3 C3 C7 C10 CONECT N2 3 C8 C9 C11 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 27A 38 HETNAM 27A (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothi HETNAM 2 27A oamide FORMUL 27A C13 H19 N5 S1 RESIDUE 27B 21 CONECT O14 1 C12 CONECT C12 3 O14 O13 C11 CONECT O13 2 C12 H1 CONECT C11 3 C12 C2 C10 CONECT C2 3 C11 BR1 C3 CONECT BR1 1 C2 CONECT C10 3 C11 C9 H2 CONECT C9 3 C10 C8 H3 CONECT C8 3 C9 C3 C7 CONECT C3 3 C2 C8 C4 CONECT C7 3 C8 C6 H4 CONECT C6 3 C7 C5 H5 CONECT C5 3 C6 C4 H6 CONECT C4 3 C3 C5 H7 CONECT H1 1 O13 CONECT H2 1 C10 CONECT H3 1 C9 CONECT H4 1 C7 CONECT H5 1 C6 CONECT H6 1 C5 CONECT H7 1 C4 END HET 27B 21 HETNAM 27B 1-bromonaphthalene-2-carboxylic acid FORMUL 27B C11 H7 Br1 O2 RESIDUE 27C 36 CONECT O1 2 C1 HO1 CONECT P 4 O5 OP1 OP2 OP3 CONECT C1 4 O1 C2 O4 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C1 C4 CONECT C5 4 C4 O5 H51 H52 CONECT O5 2 P C5 CONECT C1C 4 C2C OP3 H1C H1CA CONECT C2C 4 C1C C3C H2C H2CA CONECT C3C 4 C2C C4C H3C H3CA CONECT C4C 4 C3C H4C H4CA H4CB CONECT OP1 2 P HOP1 CONECT OP2 1 P CONECT OP3 2 P C1C CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H1C 1 C1C CONECT H1CA 1 C1C CONECT H2C 1 C2C CONECT H2CA 1 C2C CONECT H3C 1 C3C CONECT H3CA 1 C3C CONECT H4C 1 C4C CONECT H4CA 1 C4C CONECT H4CB 1 C4C CONECT HOP1 1 OP1 END HET 27C 36 HETSYN 27C Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynic HETSYN 2 27C otinamide mononucleotide, bound form; 5-O-[(S)-butoxy(h HETSYN 3 27C ydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinose; HETSYN 4 27C 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-D- HETSYN 5 27C arabinose; 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy- HETSYN 6 27C 2-fluoro-arabinose HETNAM 27C 5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-al HETNAM 2 27C pha-D-arabinofuranose FORMUL 27C C9 H18 F O7 P RESIDUE 27D 50 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 C03 N CONECT C03 3 C02 C04 H4 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 H6 CONECT C06 3 C05 C07 N CONECT C07 4 C06 C08 H7 H8 CONECT C08 3 C07 O N01 CONECT O 1 C08 CONECT N01 3 C08 C09 C12 CONECT C09 3 N01 C10 H9 CONECT C10 3 C09 C11 H10 CONECT C11 3 C10 C12 C CONECT C12 3 N01 C11 C13 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C15 H12 CONECT C15 3 C14 C16 C CONECT C16 3 C15 C17 C22 CONECT C17 3 C16 N02 H13 CONECT N02 3 C17 C18 C19 CONECT C18 4 N02 H14 H15 H16 CONECT C19 3 N02 N03 C22 CONECT N03 2 C19 C20 CONECT C20 3 N03 N04 H17 CONECT N04 2 C20 C21 CONECT C21 3 N04 N05 C22 CONECT N05 3 C21 H18 H19 CONECT C22 3 C16 C19 C21 CONECT C 3 C11 C15 F CONECT F 1 C CONECT N 2 C02 C06 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C03 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C07 CONECT H8 1 C07 CONECT H9 1 C09 CONECT H10 1 C10 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 N05 CONECT H19 1 N05 END HET 27D 50 HETNAM 27D 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl) HETNAM 2 27D -4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethano HETNAM 3 27D ne FORMUL 27D C23 H19 F1 N6 O1 RESIDUE 27E 21 CONECT OAU 1 CAA CONECT CAA 3 OAU CAB CAE CONECT CAB 4 CAA CLT CAC CAG CONECT CLT 1 CAB CONECT CAC 4 CAB CLS CAH CAD CONECT CLS 1 CAC CONECT CAH 4 CAC CLN CAG CAI CONECT CLN 1 CAH CONECT CAG 4 CAB CAH CLO CAF CONECT CLO 1 CAG CONECT CAF 4 CAG CLP CAE CAJ CONECT CLP 1 CAF CONECT CAE 4 CAA CAF CLQ CAD CONECT CLQ 1 CAE CONECT CAD 4 CAC CAE CLR CAJ CONECT CLR 1 CAD CONECT CAJ 4 CAF CAD CLK CAI CONECT CLK 1 CAJ CONECT CAI 4 CAH CAJ CLM CLL CONECT CLM 1 CAI CONECT CLL 1 CAI END HET 27E 21 HETSYN 27E (1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctah HETSYN 2 27E ydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one HETNAM 27E chlordecone FORMUL 27E C10 Cl10 O1 RESIDUE 27F 28 CONECT CAB 3 OAA CAK N CONECT OAA 1 CAB CONECT CAK 3 CAB CAJ CAF CONECT CAJ 3 CAK CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAH 3 CAI CAG HAH CONECT CAG 3 CAH CAF HAG CONECT CAF 3 CAK CAG N1 CONECT CAD 3 CAL N N1 CONECT CAL 3 CAD CAQ CAM CONECT CAQ 3 CAL CAP HAQ CONECT CAP 3 CAQ CAO HAP CONECT CAO 3 CAP CAR CAN CONECT CAR 2 CAO NAS CONECT NAS 1 CAR CONECT CAN 3 CAO CAM HAN CONECT N 3 CAB CAD H CONECT CAM 3 CAL CAN HAM CONECT N1 2 CAF CAD CONECT H 1 N CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAM 1 CAM CONECT HAQ 1 CAQ CONECT HAN 1 CAN CONECT HAP 1 CAP END HET 27F 28 HETNAM 27F 4-(4-OXO-1,4-DIHYDROQUINAZOLIN-2-YL)BENZONITRILE FORMUL 27F C15 H9 N3 O1 RESIDUE 27G 43 CONECT CAA 4 CAM H1 H2 H3 CONECT CAM 4 CAA CAN H4 H5 CONECT CAN 4 CAM CAO H6 H7 CONECT CAO 4 CAN OAQ H8 H9 CONECT OAQ 2 CAO CAS CONECT CAS 3 OAQ OAB CAV CONECT OAB 1 CAS CONECT CAV 3 CAS CAK CAW CONECT CAK 3 CAV CAG H10 CONECT CAG 3 CAK CAH H11 CONECT CAH 3 CAG CAL H12 CONECT CAL 3 CAH CAW H13 CONECT CAW 3 CAV CAL CAT CONECT CAT 3 CAW OAC OAR CONECT OAC 1 CAT CONECT OAR 2 CAT CAP CONECT CAP 4 OAR CAU H14 H15 CONECT CAU 3 CAP CAI CAJ CONECT CAI 3 CAU CAE H16 CONECT CAE 3 CAI CAD H17 CONECT CAD 3 CAE CAF H18 CONECT CAF 3 CAD CAJ H19 CONECT CAJ 3 CAU CAF H20 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAO CONECT H9 1 CAO CONECT H10 1 CAK CONECT H11 1 CAG CONECT H12 1 CAH CONECT H13 1 CAL CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 CAI CONECT H17 1 CAE CONECT H18 1 CAD CONECT H19 1 CAF CONECT H20 1 CAJ END HET 27G 43 HETNAM 27G benzyl butyl benzene-1,2-dicarboxylate FORMUL 27G C19 H20 O4 RESIDUE 27H 56 CONECT CAB 4 CAV H1 H2 H3 CONECT CAV 4 CAB CAC CAZ H4 CONECT CAC 4 CAV H5 H6 H7 CONECT CAZ 4 CAV CAX OAG CAO CONECT CAX 4 CAZ CAY CAW H8 CONECT OAG 2 CAZ H9 CONECT CAO 4 CAZ CAN H10 H11 CONECT CAN 4 CAO CAY H12 H13 CONECT CAY 4 CAX CAN CAD CAM CONECT CAD 4 CAY H14 H15 H16 CONECT CAM 4 CAY CAH H17 H18 CONECT CAH 3 CAM CAR H19 CONECT CAR 3 CAH CAA CAP CONECT CAA 4 CAR H20 H21 H22 CONECT CAP 4 CAR CAW H23 H24 CONECT CAW 4 CAX CAP OAQ H25 CONECT OAQ 2 CAW CAS CONECT CAS 3 OAQ OAE CAU CONECT OAE 1 CAS CONECT CAU 3 CAS CAK CAL CONECT CAK 3 CAU CAI H26 CONECT CAI 3 CAK CAT H27 CONECT CAT 3 CAI OAF CAJ CONECT OAF 2 CAT H28 CONECT CAJ 3 CAT CAL H29 CONECT CAL 3 CAU CAJ H30 CONECT H1 1 CAB CONECT H2 1 CAB CONECT H3 1 CAB CONECT H4 1 CAV CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAX CONECT H9 1 OAG CONECT H10 1 CAO CONECT H11 1 CAO CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 CAD CONECT H15 1 CAD CONECT H16 1 CAD CONECT H17 1 CAM CONECT H18 1 CAM CONECT H19 1 CAH CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAP CONECT H24 1 CAP CONECT H25 1 CAW CONECT H26 1 CAK CONECT H27 1 CAI CONECT H28 1 OAF CONECT H29 1 CAJ CONECT H30 1 CAL END HET 27H 56 HETSYN 27H (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl) HETSYN 2 27H -1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoa HETSYN 3 27H te HETNAM 27H ferutinine FORMUL 27H C22 H30 O4 RESIDUE 27I 49 CONECT N1 3 N2 C4 C1 CONECT O1 1 C9 CONECT C9 3 O1 N7 C6 CONECT N7 3 C9 C10 H1 CONECT C10 3 N7 N9 N8 CONECT N9 3 C10 H2 H3 CONECT N8 2 C10 H4 CONECT C6 3 C9 N3 C7 CONECT N3 2 C6 C5 CONECT C7 3 C6 N6 N4 CONECT N6 3 C7 H5 H6 CONECT N4 2 C7 C8 CONECT C8 3 N4 C5 N5 CONECT C5 3 N3 C8 C3 CONECT C3 3 C5 C2 C1 CONECT C2 3 C3 N2 H7 CONECT N2 2 N1 C2 CONECT C4 4 N1 H8 H9 H10 CONECT C1 3 N1 C3 H11 CONECT N5 3 C8 C16 C11 CONECT C16 4 N5 C15 H12 H13 CONECT C15 4 C16 C14 H14 H15 CONECT C14 4 C15 C13 H16 H22 CONECT C13 4 C14 C12 H17 H23 CONECT C12 4 C13 C11 H18 H19 CONECT C11 4 N5 C12 H20 H21 CONECT H1 1 N7 CONECT H2 1 N9 CONECT H3 1 N9 CONECT H4 1 N8 CONECT H5 1 N6 CONECT H6 1 N6 CONECT H7 1 C2 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C1 CONECT H12 1 C16 CONECT H13 1 C16 CONECT H14 1 C15 CONECT H15 1 C15 CONECT H16 1 C14 CONECT H17 1 C13 CONECT H18 1 C12 CONECT H19 1 C12 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C14 CONECT H23 1 C13 END HET 27I 49 HETNAM 27I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyr HETNAM 2 27I azol-4-yl)pyrazine-2-carboxamide FORMUL 27I C16 H23 N9 O1 RESIDUE 27J 49 CONECT CAO 4 CAK CAW H1 H2 CONECT CAK 4 CAO CAM H3 H4 CONECT CAM 4 CAK CAV H5 H6 CONECT CAV 4 CAM CAA OAP H7 CONECT CAA 4 CAV H8 H9 H10 CONECT OAP 2 CAV CAQ CONECT CAQ 3 OAP OAB CAU CONECT OAB 1 CAQ CONECT CAU 3 CAQ CAS CAT CONECT CAS 3 CAU OAD CAF CONECT OAD 2 CAS H11 CONECT CAF 3 CAS CAR H12 CONECT CAR 3 CAF OAC CAG CONECT OAC 2 CAR H13 CONECT CAG 3 CAR CAT H14 CONECT CAT 3 CAU CAG CAL CONECT CAL 4 CAT CAI H15 H16 CONECT CAI 4 CAL CAH H17 H18 CONECT CAH 4 CAI CAJ H19 H20 CONECT CAJ 4 CAH CAN H21 H22 CONECT CAN 4 CAJ CAW H23 H24 CONECT CAW 4 CAO CAN OAE H25 CONECT OAE 2 CAW H26 CONECT H1 1 CAO CONECT H2 1 CAO CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAV CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 OAD CONECT H12 1 CAF CONECT H13 1 OAC CONECT H14 1 CAG CONECT H15 1 CAL CONECT H16 1 CAL CONECT H17 1 CAI CONECT H18 1 CAI CONECT H19 1 CAH CONECT H20 1 CAH CONECT H21 1 CAJ CONECT H22 1 CAJ CONECT H23 1 CAN CONECT H24 1 CAN CONECT H25 1 CAW CONECT H26 1 OAE END HET 27J 49 HETSYN 27J (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11 HETSYN 2 27J ,12-decahydro-1H-2-benzoxacyclotetradecin-1-one HETNAM 27J alpha-zearalanol FORMUL 27J C18 H26 O5 RESIDUE 27K 28 CONECT CAA 4 CAH H1 H2 H3 CONECT CAH 4 CAA CAI H4 H5 CONECT CAI 4 CAH CAJ H6 H7 CONECT CAJ 4 CAI OAK H8 H9 CONECT OAK 2 CAJ CAL CONECT CAL 3 OAK OAB CAN CONECT OAB 1 CAL CONECT CAN 3 CAL CAF CAG CONECT CAF 3 CAN CAD H10 CONECT CAD 3 CAF CAM H11 CONECT CAM 3 CAD OAC CAE CONECT OAC 2 CAM H12 CONECT CAE 3 CAM CAG H13 CONECT CAG 3 CAN CAE H14 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAJ CONECT H10 1 CAF CONECT H11 1 CAD CONECT H12 1 OAC CONECT H13 1 CAE CONECT H14 1 CAG END HET 27K 28 HETNAM 27K butyl 4-hydroxybenzoate FORMUL 27K C11 H14 O3 RESIDUE 27L 37 CONECT CAA 4 CAN H1 H2 H3 CONECT CAN 4 CAA CAB CAC CAK CONECT CAB 4 CAN H4 H5 H6 CONECT CAC 4 CAN H7 H8 H9 CONECT CAK 4 CAN CAO H10 H11 CONECT CAO 4 CAK CAD CAE CAM CONECT CAD 4 CAO H12 H13 H14 CONECT CAE 4 CAO H15 H16 H17 CONECT CAM 3 CAO CAI CAJ CONECT CAI 3 CAM CAG H18 CONECT CAG 3 CAI CAL H19 CONECT CAL 3 CAG OAF CAH CONECT OAF 2 CAL H20 CONECT CAH 3 CAL CAJ H21 CONECT CAJ 3 CAM CAH H22 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAB CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAC CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAD CONECT H13 1 CAD CONECT H14 1 CAD CONECT H15 1 CAE CONECT H16 1 CAE CONECT H17 1 CAE CONECT H18 1 CAI CONECT H19 1 CAG CONECT H20 1 OAF CONECT H21 1 CAH CONECT H22 1 CAJ END HET 27L 37 HETNAM 27L 4-(2,4,4-trimethylpentan-2-yl)phenol FORMUL 27L C14 H22 O1 RESIDUE 27M 28 CONECT OAD 2 CAO H1 CONECT CAO 3 OAD CAJ CAQ CONECT CAJ 3 CAO CAM H2 CONECT CAM 3 CAJ OAB CAF CONECT OAB 2 CAM H3 CONECT CAF 3 CAM CAH H4 CONECT CAH 3 CAF CAQ H5 CONECT CAQ 3 CAO CAH CAL CONECT CAL 3 CAQ OAA CAR CONECT OAA 1 CAL CONECT CAR 3 CAL CAI CAP CONECT CAI 3 CAR CAG H6 CONECT CAG 3 CAI CAN H7 CONECT CAN 3 CAG OAC CAK CONECT OAC 2 CAN H8 CONECT CAK 3 CAN CAP H9 CONECT CAP 3 CAR CAK OAE CONECT OAE 2 CAP H10 CONECT H1 1 OAD CONECT H2 1 CAJ CONECT H3 1 OAB CONECT H4 1 CAF CONECT H5 1 CAH CONECT H6 1 CAI CONECT H7 1 CAG CONECT H8 1 OAC CONECT H9 1 CAK CONECT H10 1 OAE END HET 27M 28 HETNAM 27M bis(2,4-dihydroxyphenyl)methanone FORMUL 27M C13 H10 O5 RESIDUE 27N 30 CONECT CAJ 3 CAF CAP H1 CONECT CAF 3 CAJ CAN H2 CONECT CAN 3 CAF OAA CAG CONECT OAA 2 CAN H3 CONECT CAG 3 CAN CAK H4 CONECT CAK 3 CAG CAP H5 CONECT CAP 3 CAJ CAK CAR CONECT CAR 4 CAP CAS CAQ H6 CONECT CAS 4 CAR CLD CLE CLC CONECT CLD 1 CAS CONECT CLE 1 CAS CONECT CLC 1 CAS CONECT CAQ 3 CAR CAL CAM CONECT CAL 3 CAQ CAH H7 CONECT CAH 3 CAL CAO H8 CONECT CAO 3 CAH OAB CAI CONECT OAB 2 CAO H9 CONECT CAI 3 CAO CAM H10 CONECT CAM 3 CAQ CAI H11 CONECT H1 1 CAJ CONECT H2 1 CAF CONECT H3 1 OAA CONECT H4 1 CAG CONECT H5 1 CAK CONECT H6 1 CAR CONECT H7 1 CAL CONECT H8 1 CAH CONECT H9 1 OAB CONECT H10 1 CAI CONECT H11 1 CAM END HET 27N 30 HETNAM 27N 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol FORMUL 27N C14 H11 Cl3 O2 RESIDUE 27O 43 CONECT C4 3 C5 C3 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 C13 CONECT C7 4 C6 C8 C12 H3 CONECT C8 4 C7 C9 H4 H21 CONECT C10 4 C11 C9 H5 H6 CONECT C13 3 C6 C18 C14 CONECT C15 3 C16 C14 H7 CONECT C17 3 C18 C16 H8 CONECT O1 1 C2 CONECT C2 3 O1 O C1 CONECT O 2 C2 H9 CONECT C1 4 C2 C C3 H10 CONECT C 4 C1 H11 H12 H13 CONECT C3 3 C4 C1 C18 CONECT C18 3 C13 C17 C3 CONECT C16 3 C15 C17 H14 CONECT C14 3 C13 C15 H15 CONECT C12 4 C7 C11 H16 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C9 4 C8 C10 H20 H22 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 O CONECT H10 1 C1 CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C CONECT H14 1 C16 CONECT H15 1 C14 CONECT H16 1 C12 CONECT H17 1 C12 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C9 CONECT H21 1 C8 CONECT H22 1 C9 END HET 27O 43 HETSYN 27O (R)-Vedaprofen HETNAM 27O (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid FORMUL 27O C19 H22 O2 RESIDUE 27P 44 CONECT CAR 4 CAS NAA HAR HARA CONECT CAS 4 CAR CAU HAS HASA CONECT CAU 4 CAS CAT HAU HAUA CONECT CAT 4 CAU NAA HAT HATA CONECT NAA 3 CAR CAT CAB CONECT CAB 4 NAA CAC HAB HABA CONECT CAC 4 CAB OAD HAC HACA CONECT OAD 2 CAC CAE CONECT CAE 3 OAD CAJ CAF CONECT CAJ 3 CAE CAI HAJ CONECT CAI 3 CAJ CAH HAI CONECT CAF 3 CAE CAG HAF CONECT CAG 3 CAF CAH HAG CONECT CAH 3 CAI CAG CAK CONECT CAK 4 CAH CAL HAK HAKA CONECT CAL 3 CAK CAM CAQ CONECT CAM 3 CAL CAN HAM CONECT CAN 3 CAM CAO HAN CONECT CAO 3 CAN CAP HAO CONECT CAP 3 CAO CAQ HAP CONECT CAQ 3 CAL CAP HAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAK 1 CAK CONECT HAKA 1 CAK CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAQ 1 CAQ END HET 27P 44 HETNAM 27P 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine FORMUL 27P C19 H23 N1 O1 RESIDUE 27Q 59 CONECT OAH 2 PAX H1 CONECT PAX 4 OAH OAI OAF OAS CONECT OAI 2 PAX H2 CONECT OAF 1 PAX CONECT OAS 2 PAX CAP CONECT CAP 4 OAS CAW H3 H4 CONECT CAW 4 CAP CAB CAC CAV CONECT CAB 4 CAW H5 H6 H7 CONECT CAC 4 CAW H8 H9 H10 CONECT CAV 4 CAW OAG CAU H11 CONECT OAG 2 CAV H12 CONECT CAU 3 CAV OAE NAR CONECT OAE 1 CAU CONECT NAR 3 CAU CAN H13 CONECT CAN 4 NAR CAO H14 H15 CONECT CAO 4 CAN CAT H16 H17 CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT CAM H18 CONECT CAM 4 NAQ CAL H19 H20 CONECT CAL 4 CAM CAK H21 H22 CONECT CAK 4 CAL CAJ H23 H24 CONECT CAJ 4 CAK CAA H25 H26 CONECT CAA 4 CAJ CAY H27 H28 CONECT CAY 4 CAA CAZ H29 H30 CONECT CAZ 4 CAY H31 H32 H33 CONECT H1 1 OAH CONECT H2 1 OAI CONECT H3 1 CAP CONECT H4 1 CAP CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAV CONECT H12 1 OAG CONECT H13 1 NAR CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAQ CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAK CONECT H24 1 CAK CONECT H25 1 CAJ CONECT H26 1 CAJ CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAY CONECT H30 1 CAY CONECT H31 1 CAZ CONECT H32 1 CAZ CONECT H33 1 CAZ END HET 27Q 59 HETNAM 27Q N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphono HETNAM 2 27Q oxy)butanoyl]-beta-alaninamide FORMUL 27Q C16 H33 N2 O7 P1 RESIDUE 27R 32 CONECT C4 3 C5 BR C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C7 3 C8 C14 C CONECT C8 3 C7 C9 H3 CONECT C10 3 C11 C9 H4 CONECT C13 3 O2 O1 C12 CONECT O2 1 C13 CONECT O1 2 C13 H5 CONECT C12 4 C13 C11 H6 H7 CONECT C11 3 C10 C12 C14 CONECT C9 3 C8 C10 H8 CONECT C14 3 C7 C11 N CONECT N 3 C14 H9 H10 CONECT C 3 C7 O C1 CONECT O 1 C CONECT C1 3 C6 C C2 CONECT BR 1 C4 CONECT C3 3 C4 C2 H11 CONECT C2 3 C1 C3 H12 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C8 CONECT H4 1 C10 CONECT H5 1 O1 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C9 CONECT H9 1 N CONECT H10 1 N CONECT H11 1 C3 CONECT H12 1 C2 END HET 27R 32 HETSYN 27R Bromfenac HETNAM 27R [2-amino-3-(4-bromobenzoyl)phenyl]acetic acid FORMUL 27R C15 H12 Br1 N1 O3 RESIDUE 27S 48 CONECT OAG 1 CAT CONECT CAT 3 OAG NAM CAY CONECT NAM 2 CAT CAS CONECT CAS 3 NAM NAD SAP CONECT NAD 3 CAS H2 H1 CONECT SAP 2 CAS CAY CONECT CAY 4 CAT SAP CAX CAI CONECT CAX 4 CAY NAN CAW H3 CONECT NAN 3 CAX CAQ H4 CONECT CAQ 3 NAN OAE CAC CONECT OAE 1 CAQ CONECT CAC 4 CAQ H5 H6 H7 CONECT CAI 3 CAY CAU H8 CONECT CAU 3 CAI CAR CAL CONECT CAR 3 CAU OAH OAF CONECT OAH 2 CAR H9 CONECT OAF 1 CAR CONECT CAL 4 CAU CAW H10 H11 CONECT CAW 4 CAX CAL OAO H12 CONECT OAO 2 CAW CAV CONECT CAV 4 OAO CAK CAJ H13 CONECT CAK 4 CAV CAB H14 H15 CONECT CAB 4 CAK H16 H17 H18 CONECT CAJ 4 CAV CAA H19 H20 CONECT CAA 4 CAJ H21 H22 H23 CONECT H2 1 NAD CONECT H3 1 CAX CONECT H4 1 NAN CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAI CONECT H9 1 OAH CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAW CONECT H13 1 CAV CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA CONECT H1 1 NAD END HET 27S 48 HETNAM 27S (5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3- HETNAM 2 27S yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxyli HETNAM 3 27S c acid FORMUL 27S C16 H23 N3 O5 S1 RESIDUE 27U 54 CONECT C3 3 O1 C2 N1 CONECT O1 1 C3 CONECT C2 4 C3 C1 H2 H2A CONECT C1 4 C2 C17 H1 H1A CONECT C17 3 C1 C18 C22 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT N1 3 C3 C7 C4 CONECT C7 4 N1 C8 C6 H7 CONECT C8 3 C7 O2 N2 CONECT O2 1 C8 CONECT C6 4 C7 C5 H6 H6A CONECT C5 4 C6 C4 H5 H5A CONECT C4 4 N1 C5 H4 H4A CONECT N2 3 C8 C9 HN2 CONECT C9 4 N2 C10 H9 H9A CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C16 C12 CONECT C16 3 C13 N3 N4 CONECT N3 2 C16 HN3 CONECT N4 3 C16 HN4 HN4A CONECT C12 3 C13 C11 H12 CONECT C11 3 C10 C12 H11 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN2 1 N2 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H12 1 C12 CONECT H11 1 C11 END HET 27U 54 HETNAM 27U N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-proli HETNAM 2 27U namide FORMUL 27U C22 H26 N4 O2 RESIDUE 27V 48 CONECT OAG 1 CAT CONECT CAT 3 OAG NAM CAY CONECT NAM 3 CAT CAS H1 CONECT CAS 3 NAM NAD SAP CONECT NAD 2 CAS H2 CONECT SAP 2 CAS CAY CONECT CAY 4 CAT SAP CAX CAI CONECT CAX 4 CAY NAN CAW H3 CONECT NAN 3 CAX CAQ H4 CONECT CAQ 3 NAN OAE CAC CONECT OAE 1 CAQ CONECT CAC 4 CAQ H5 H6 H7 CONECT CAI 3 CAY CAU H8 CONECT CAU 3 CAI CAR CAL CONECT CAR 3 CAU OAH OAF CONECT OAH 1 CAR CONECT OAF 2 CAR H9 CONECT CAL 4 CAU CAW H10 H11 CONECT CAW 4 CAX CAL OAO H12 CONECT OAO 2 CAW CAV CONECT CAV 4 OAO CAK CAJ H13 CONECT CAK 4 CAV CAB H14 H15 CONECT CAB 4 CAK H16 H17 H18 CONECT CAJ 4 CAV CAA H19 H20 CONECT CAA 4 CAJ H21 H22 H23 CONECT H1 1 NAM CONECT H2 1 NAD CONECT H3 1 CAX CONECT H4 1 NAN CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAC CONECT H8 1 CAI CONECT H9 1 OAF CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAW CONECT H13 1 CAV CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAB CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAJ CONECT H20 1 CAJ CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 CAA END HET 27V 48 HETNAM 27V (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan HETNAM 2 27V -3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic HETNAM 3 27V acid FORMUL 27V C16 H23 N3 O5 S1 RESIDUE 27W 35 CONECT N3 3 C11 H33 H2 CONECT C11 4 N3 C12 C16 H34 CONECT C12 4 C11 C13 H35 H36 CONECT C13 4 C12 C15 C14 H37 CONECT C15 4 C13 H38 H39 H40 CONECT C14 4 C13 H41 H42 H43 CONECT C16 4 C11 O6 C17 H44 CONECT O6 2 C16 H45 CONECT C17 4 C16 C23 C18 H46 CONECT C23 4 C17 H47 H48 H49 CONECT C18 4 C17 C44 H50 H51 CONECT C44 4 C18 H52 H53 H54 CONECT H33 1 N3 CONECT H34 1 C11 CONECT H35 1 C12 CONECT H36 1 C12 CONECT H37 1 C13 CONECT H38 1 C15 CONECT H39 1 C15 CONECT H40 1 C15 CONECT H41 1 C14 CONECT H42 1 C14 CONECT H43 1 C14 CONECT H44 1 C16 CONECT H45 1 O6 CONECT H46 1 C17 CONECT H47 1 C23 CONECT H48 1 C23 CONECT H49 1 C23 CONECT H50 1 C18 CONECT H51 1 C18 CONECT H52 1 C44 CONECT H53 1 C44 CONECT H54 1 C44 CONECT H2 1 N3 END HET 27W 35 HETNAM 27W (3R,4S,5S)-5-amino-3,7-dimethyloctan-4-ol FORMUL 27W C10 H23 N1 O1 RESIDUE 27X 32 CONECT C01 3 C02 C06 N15 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 N16 CONECT C04 3 C03 C05 N07 CONECT C05 3 C04 C06 C09 CONECT C06 3 C01 C05 N12 CONECT N07 3 C04 C08 C13 CONECT C08 3 N07 C09 O10 CONECT C09 3 C05 C08 C11 CONECT O10 1 C08 CONECT C11 3 C09 C14 H11 CONECT N12 2 C06 C14 CONECT C13 4 N07 H131 H132 H133 CONECT C14 3 C11 N12 C17 CONECT N15 3 C01 H151 H152 CONECT N16 3 C03 H161 H162 CONECT C17 3 C14 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 C20 CONECT C20 4 O19 H201 H202 H203 CONECT H02 1 C02 CONECT H151 1 N15 CONECT H152 1 N15 CONECT H161 1 N16 CONECT H162 1 N16 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H11 1 C11 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H203 1 C20 END HET 27X 32 HETNAM 27X AMMOSAMIDE 272 FORMUL 27X C13 H12 N4 O3 RESIDUE 27Y 13 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C08 CONECT C03 3 C02 C04 H2 CONECT C04 3 C03 BR C06 CONECT BR 1 C04 CONECT C06 3 C04 N07 H4 CONECT N07 3 C06 C08 H3 CONECT C08 3 C02 N07 O09 CONECT O09 1 C08 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H4 1 C06 CONECT H3 1 N07 END HET 27Y 13 HETNAM 27Y 5-bromo-3-hydroxypyridin-2(1H)-one FORMUL 27Y C5 H4 Br1 N1 O2 RESIDUE 27Z 31 CONECT C1 3 C12 O21 N22 CONECT N1 2 C13 C14 CONECT O1 1 S2 CONECT S1 2 C12 C14 CONECT N2 3 C13 HN2 HN2A CONECT O2 1 S2 CONECT S2 4 O1 O2 N4 C18 CONECT N3 3 C14 C15 HN3 CONECT N4 3 S2 HN4 HN4A CONECT C12 3 C1 S1 C13 CONECT C13 3 N1 N2 C12 CONECT C14 3 N1 S1 N3 CONECT C15 3 N3 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 S2 C17 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT O21 1 C1 CONECT N22 3 C1 HN22 HN2B CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HN4A 1 N4 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HN22 1 N22 CONECT HN2B 1 N22 END HET 27Z 31 HETNAM 27Z 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-car HETNAM 2 27Z boxamide FORMUL 27Z C10 H11 N5 O3 S2 RESIDUE 280 14 CONECT C1 4 N2 H11 H12 H13 CONECT N2 3 C1 C3 C6 CONECT C3 3 N2 N4 H3 CONECT N4 2 C3 C5 CONECT C5 3 N4 C6 H5 CONECT C6 3 N2 C5 C7 CONECT C7 3 C6 O8 H7 CONECT O8 1 C7 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 C7 END HET 280 14 HETNAM 280 1-methyl-1H-imidazole-5-carbaldehyde FORMUL 280 C5 H6 N2 O1 RESIDUE 281 58 CONECT C35 3 N42 C36 C34 CONECT N42 2 C35 S41 CONECT S41 2 N42 N40 CONECT N40 2 S41 C36 CONECT C36 3 C35 N40 C37 CONECT C37 3 C36 C38 H37 CONECT C38 3 C37 C39 H38 CONECT C39 3 C38 C34 H39 CONECT C34 3 C35 C39 S32 CONECT S32 4 C34 O33 O32 N31 CONECT O33 1 S32 CONECT O32 1 S32 CONECT N31 3 S32 C27 HN31 CONECT C27 4 N31 C28 P24 H27 CONECT C28 4 C27 C30 C29 H28 CONECT C30 4 C28 H301 H302 H303 CONECT C29 4 C28 H291 H292 H293 CONECT P24 4 C27 O25 O26 C15 CONECT O25 2 P24 HO25 CONECT O26 1 P24 CONECT C15 4 P24 C1 H151 H152 CONECT C1 4 C15 C2 C3 H1 CONECT C2 3 C1 O14 O13 CONECT O14 1 C2 CONECT O13 2 C2 HO13 CONECT C3 3 C1 C8 C4 CONECT C8 3 C3 C7 H8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C8 C6 C9 CONECT C9 4 C7 N10 H91 H92 CONECT N10 3 C9 H101 H102 CONECT H37 1 C37 CONECT H38 1 C38 CONECT H39 1 C39 CONECT HN31 1 N31 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT HO25 1 O25 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H1 1 C1 CONECT HO13 1 O13 CONECT H8 1 C8 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H101 1 N10 CONECT H102 1 N10 END HET 281 58 HETNAM 281 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(S)-{(1R)-1-[(2,1,3-B HETNAM 2 281 ENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDR HETNAM 3 281 OXY)PHOSPHORYL]PROPANOIC ACID FORMUL 281 C20 H25 N4 O6 P1 S2 RESIDUE 282 15 CONECT C1 4 O2 H11 H12 H13 CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 H6 CONECT N7 2 C6 C8 CONECT C8 3 C3 N7 H8 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 END HET 282 15 HETNAM 282 3-methoxypyridine FORMUL 282 C6 H7 N1 O1 RESIDUE 283 37 CONECT C 3 C1 C4 H CONECT C1 3 C C9 H1 CONECT C2 3 C3 C9 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C C3 O CONECT O 2 C4 C5 CONECT C5 4 O C8 H51 H52 CONECT C6 4 C7 H61 H62 H63 CONECT C7 2 C6 C8 CONECT C8 2 C5 C7 CONECT C9 3 C1 C2 S CONECT O1 1 S CONECT O2 1 S CONECT S 4 C9 O1 O2 N CONECT C10 4 N C13 H101 H102 CONECT N 3 S C10 C11 CONECT C11 4 N C12 H111 H112 CONECT C12 4 C11 S1 C13 H12 CONECT S1 2 C12 HS1 CONECT C13 4 C10 C12 H131 H132 CONECT H 1 C CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H12 1 C12 CONECT HS1 1 S1 CONECT H131 1 C13 CONECT H132 1 C13 END HET 283 37 HETNAM 283 (3S)-1-{[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}PYRROLIDIN HETNAM 2 283 E-3-THIOL FORMUL 283 C14 H17 N1 O3 S2 RESIDUE 284 20 CONECT N1 3 C2 C6 H1 CONECT C2 4 N1 C3 H21 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C7 C5 H4 CONECT C7 4 C4 H71 H72 H73 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 N7 CONECT N7 3 C6 H71A H72A CONECT H1 1 N1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H5 1 C5 CONECT H71A 1 N7 CONECT H72A 1 N7 END HET 284 20 HETNAM 284 (4S)-4-methyl-1,4,5,6-tetrahydropyridin-2-amine FORMUL 284 C6 H12 N2 RESIDUE 285 21 CONECT N1 3 C2 C5 H1 CONECT C2 4 N1 C2M C3 H2 CONECT C2M 4 C2 H2M1 H2M2 H2M3 CONECT C3 4 C2 C3M O4 H3 CONECT C3M 4 C3 H3M1 H3M2 H3M3 CONECT O4 2 C3 C5 CONECT C5 4 N1 O4 C5M H5 CONECT C5M 4 C5 H5M1 H5M2 H5M3 CONECT H1 1 N1 CONECT H2 1 C2 CONECT H2M1 1 C2M CONECT H2M2 1 C2M CONECT H2M3 1 C2M CONECT H3 1 C3 CONECT H3M1 1 C3M CONECT H3M2 1 C3M CONECT H3M3 1 C3M CONECT H5 1 C5 CONECT H5M1 1 C5M CONECT H5M2 1 C5M CONECT H5M3 1 C5M END HET 285 21 HETNAM 285 (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine FORMUL 285 C6 H13 N1 O1 RESIDUE 286 19 CONECT C1N 4 N1 H1N1 H1N2 H1N3 CONECT N1 3 C1N C2 C6 CONECT C2 3 N1 C3 C21 CONECT C3 3 C2 C4 H3 CONECT C21 3 C2 C22 H21 CONECT C22 3 C21 H221 H222 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT H1N1 1 C1N CONECT H1N2 1 C1N CONECT H1N3 1 C1N CONECT H3 1 C3 CONECT H21 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 286 19 HETNAM 286 2-ethenyl-1-methylpyridinium FORMUL 286 C8 H10 N1 1+ RESIDUE 287 60 CONECT C1 3 C2 C3 H1 CONECT C2 3 C1 C5 H2 CONECT C3 3 C1 C6 H3 CONECT C4 3 C7 C10 H4 CONECT C5 3 C2 C12 H5 CONECT C6 3 C3 C12 H6 CONECT C7 3 C4 C13 H7 CONECT C8 3 C10 C15 H8 CONECT C9 3 C11 N28 H9 CONECT C10 3 C4 C8 C19 CONECT C11 3 C9 C14 C20 CONECT C12 3 C5 C6 C25 CONECT C13 3 C7 C15 C21 CONECT C14 3 C11 C16 C22 CONECT C15 3 C8 C13 N29 CONECT C16 3 C14 C18 N28 CONECT C17 3 N26 N27 H17 CONECT C18 3 C16 N27 N29 CONECT C19 3 C10 N31 O32 CONECT C20 3 C11 N30 O33 CONECT C21 4 C13 H211 H212 H213 CONECT C22 4 C14 H221 H222 H223 CONECT C23 4 C25 H231 H232 H233 CONECT C24 4 O34 H241 H242 H243 CONECT C25 4 C12 C23 N30 H25 CONECT N26 2 C17 N28 CONECT N27 2 C17 C18 CONECT N28 3 C9 C16 N26 CONECT N29 3 C15 C18 H29 CONECT N30 3 C20 C25 H30 CONECT N31 3 C19 O34 H31 CONECT O32 1 C19 CONECT O33 1 C20 CONECT O34 2 C24 N31 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H17 1 C17 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H233 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H25 1 C25 CONECT H29 1 N29 CONECT H30 1 N30 CONECT H31 1 N31 END HET 287 60 HETNAM 287 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl HETNAM 2 287 -N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6- HETNAM 3 287 carboxamide FORMUL 287 C25 H26 N6 O3 RESIDUE 288 49 CONECT C1 3 C2 C3 C4 CONECT C2 3 C1 N5 C6 CONECT C3 3 C1 C7 H3 CONECT C4 3 C1 C8 H4 CONECT N5 3 C2 C7 HN5 CONECT C6 3 C2 C9 H6 CONECT C7 3 C3 N5 C10 CONECT C8 3 C4 C9 CL11 CONECT C9 3 C6 C8 H9 CONECT C10 3 C7 N12 O13 CONECT CL11 1 C8 CONECT N12 3 C10 C14 H12 CONECT O13 1 C10 CONECT C14 4 N12 C15 H141 H142 CONECT C15 4 C14 N16 O17 H15 CONECT N16 3 C15 C18 C19 CONECT O17 2 C15 H17 CONECT C18 4 N16 C20 C21 H18 CONECT C19 4 N16 C22 H191 H192 CONECT C20 4 C18 C23 H201 H202 CONECT C21 4 C18 C24 H211 H212 CONECT C22 4 C19 O25 H221 H222 CONECT C23 4 C20 C24 H231 H232 CONECT C24 4 C21 C23 H241 H242 CONECT O25 2 C22 H25 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H12 1 N12 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H15 1 C15 CONECT H17 1 O17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H25 1 O25 END HET 288 49 HETNAM 288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HY HETNAM 2 288 DROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE FORMUL 288 C18 H24 Cl1 N3 O3 RESIDUE 289 28 CONECT O7 2 C7 HO7 CONECT C7 4 O7 C6 H71 H72 CONECT C6 4 C7 O6 C5 H6 CONECT O6 2 C6 HO6 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO7 1 O7 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET 289 28 HETSYN 289 D-glycero-alpha-D-manno-heptose; D-glycero-D-manno-hept HETSYN 2 289 ose; D-glycero-manno-heptose HETNAM 289 D-glycero-alpha-D-manno-heptopyranose FORMUL 289 C7 H14 O7 RESIDUE 28A 27 CONECT O01 2 C02 H1 CONECT C02 3 O01 C03 C15 CONECT C03 3 C02 C04 H2 CONECT C04 4 C03 C05 H3 H4 CONECT C05 3 C04 C06 N14 CONECT C06 3 C05 C07 C13 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 O09 C11 CONECT O09 2 C08 C10 CONECT C10 4 O09 H6 H7 H8 CONECT C11 3 C08 C12 H9 CONECT C12 3 C11 C13 H10 CONECT C13 3 C06 C12 H11 CONECT N14 2 C05 C15 CONECT C15 3 C02 N14 O16 CONECT O16 1 C15 CONECT H1 1 O01 CONECT H2 1 C03 CONECT H3 1 C04 CONECT H4 1 C04 CONECT H5 1 C07 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 END HET 28A 27 HETNAM 28A 3-hydroxy-6-(3-methoxyphenyl)pyridin-2(5H)-one FORMUL 28A C12 H11 N1 O3 RESIDUE 28B 24 CONECT O01 1 C02 CONECT C02 3 O01 C03 N16 CONECT C03 3 C02 O04 C05 CONECT O04 2 C03 H1 CONECT C05 3 C03 C06 H2 CONECT C06 3 C05 C07 C15 CONECT C07 3 C06 C08 C14 CONECT C08 3 C07 C09 H3 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 C14 CONECT C12 2 C11 N13 CONECT N13 1 C12 CONECT C14 3 C07 C11 H6 CONECT C15 3 C06 N16 H7 CONECT N16 3 C02 C15 H8 CONECT H1 1 O04 CONECT H2 1 C05 CONECT H3 1 C08 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 N16 END HET 28B 24 HETNAM 28B 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile FORMUL 28B C12 H8 N2 O2 RESIDUE 28C 35 CONECT CAA 4 CAP H1 H2 H3 CONECT CAP 3 CAA CAH NAM CONECT CAH 3 CAP CAR H4 CONECT NAM 2 CAP NAT CONECT NAT 3 NAM CAG CAS CONECT CAG 3 NAT NAK H5 CONECT NAK 2 CAG NAL CONECT NAL 2 NAK CAS CONECT CAS 3 NAT NAL CAR CONECT CAR 3 CAH CAS NAN CONECT NAN 3 CAR CAI H6 CONECT CAI 4 NAN CAJ H7 H8 CONECT CAJ 4 CAI CAQ H9 H10 CONECT CAQ 3 CAJ CAE CAF CONECT CAE 3 CAQ CAC H11 CONECT CAC 3 CAE CAO H12 CONECT CAO 3 CAC OAB CAD CONECT OAB 2 CAO H13 CONECT CAD 3 CAO CAF H14 CONECT CAF 3 CAQ CAD H15 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 NAN CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAJ CONECT H10 1 CAJ CONECT H11 1 CAE CONECT H12 1 CAC CONECT H13 1 OAB CONECT H14 1 CAD CONECT H15 1 CAF END HET 28C 35 HETNAM 28C 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)ami HETNAM 2 28C no]ethyl}phenol FORMUL 28C C14 H15 N5 O1 RESIDUE 28D 48 CONECT C01 3 C02 N04 C09 CONECT C02 2 C01 N03 CONECT N03 1 C02 CONECT N04 3 C01 C05 N08 CONECT C05 3 N04 N06 H051 CONECT N06 2 C05 C07 CONECT C07 3 N06 N08 H071 CONECT N08 2 N04 C07 CONECT C09 3 C01 C10 H091 CONECT C10 3 C09 C11 C30 CONECT C11 3 C10 C12 H111 CONECT C12 3 C11 C13 H121 CONECT C13 3 C12 N14 C29 CONECT N14 3 C13 N15 H141 CONECT N15 2 N14 C16 CONECT C16 3 N15 C17 C29 CONECT C17 3 C16 C18 C28 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 O20 C22 CONECT O20 2 C19 C21 CONECT C21 4 O20 H213 H211 H212 CONECT C22 3 C19 O23 C25 CONECT O23 2 C22 C24 CONECT C24 4 O23 H243 H241 H242 CONECT C25 3 C22 O26 C28 CONECT O26 2 C25 C27 CONECT C27 4 O26 H273 H272 H271 CONECT C28 3 C17 C25 H281 CONECT C29 3 C13 C16 C30 CONECT C30 3 C10 C29 H301 CONECT H051 1 C05 CONECT H071 1 C07 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H121 1 C12 CONECT H141 1 N14 CONECT H181 1 C18 CONECT H213 1 C21 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H243 1 C24 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H273 1 C27 CONECT H272 1 C27 CONECT H271 1 C27 CONECT H281 1 C28 CONECT H301 1 C30 END HET 28D 48 HETNAM 28D (2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyph HETNAM 2 28D enyl)-1H-indazol-5-yl]prop-2-enenitrile FORMUL 28D C21 H18 N6 O3 RESIDUE 28E 35 CONECT OAB 2 CAT H1 CONECT CAT 3 OAB CAK CAN CONECT CAK 3 CAT CAY H2 CONECT CAY 3 CAK OAG CBD CONECT OAG 2 CAY H3 CONECT CBD 3 CAY CAP CBC CONECT CAP 4 CBD CBE H4 H5 CONECT CAN 3 CAT CBC H6 CONECT CBC 3 CBD CAN OAR CONECT OAR 2 CBC CBF CONECT CBF 4 OAR CBE CBA H7 CONECT CBE 4 CAP CBF OAQ H8 CONECT OAQ 2 CBE H9 CONECT CBA 3 CBF CAO CAJ CONECT CAO 3 CBA CAV H10 CONECT CAV 3 CAO OAD CAU CONECT OAD 2 CAV H11 CONECT CAU 3 CAV OAC CAI CONECT OAC 2 CAU H12 CONECT CAI 3 CAU CAJ H13 CONECT CAJ 3 CBA CAI H14 CONECT H1 1 OAB CONECT H2 1 CAK CONECT H3 1 OAG CONECT H4 1 CAP CONECT H5 1 CAP CONECT H6 1 CAN CONECT H7 1 CBF CONECT H8 1 CBE CONECT H9 1 OAQ CONECT H10 1 CAO CONECT H11 1 OAD CONECT H12 1 OAC CONECT H13 1 CAI CONECT H14 1 CAJ END HET 28E 35 HETSYN 28E Epicatechin HETNAM 28E (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene HETNAM 2 28E -3,5,7-triol FORMUL 28E C15 H14 O6 RESIDUE 28F 48 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 N3 H4 H5 CONECT O5 1 C4 CONECT N6 3 C7 C4 H6 CONECT C7 3 N6 N8 S15 CONECT C9 3 C10 C14 N8 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 C23 CONECT C12 3 C11 N13 O16 CONECT C14 3 C9 N13 S15 CONECT C19 4 C20 C18 H8 H9 CONECT C20 4 C19 O21 H10 H11 CONECT C22 4 C18 O21 H12 H13 CONECT C24 3 N25 C23 H14 CONECT N25 2 C24 C26 CONECT N3 3 C2 C4 H15 CONECT C4 3 O5 N6 N3 CONECT N8 2 C7 C9 CONECT N13 2 C12 C14 CONECT S15 2 C7 C14 CONECT O16 2 C12 C17 CONECT C17 4 O16 C18 H16 H17 CONECT C18 4 C19 C22 C17 H18 CONECT O21 2 C20 C22 CONECT C23 3 C11 C24 C28 CONECT C26 3 N25 N27 H19 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H20 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N6 CONECT H7 1 C10 CONECT H8 1 C19 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 N3 CONECT H16 1 C17 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C26 CONECT H20 1 C28 END HET 28F 48 HETNAM 28F 1-ethyl-3-{6-(pyrimidin-5-yl)-5-[(3R)-tetrahydrofuran-3 HETNAM 2 28F -ylmethoxy][1,3]thiazolo[5,4-b]pyridin-2-yl}urea FORMUL 28F C18 H20 N6 O3 S1 RESIDUE 28G 55 CONECT C1 3 C2 H1 H2 CONECT C2 3 C1 C3 H3 CONECT C3 4 C2 N4 H4 H5 CONECT C8 3 N9 N7 S16 CONECT C10 3 C11 C15 N9 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 C26 CONECT C13 3 C12 O17 N14 CONECT C15 3 C10 N14 S16 CONECT O17 2 C13 C18 CONECT C19 4 C18 N20 H7 H8 CONECT C21 4 C22 N20 H9 H10 CONECT C22 4 C21 O23 H11 H12 CONECT C24 4 C25 O23 H13 H14 CONECT C27 3 C28 C26 H15 CONECT C31 3 C26 N30 H16 CONECT C28 3 C27 C29 H17 CONECT C29 3 C28 N30 H18 CONECT C26 3 C12 C27 C31 CONECT C5 3 N7 N4 O6 CONECT C25 4 C24 N20 H19 H20 CONECT C18 4 O17 C19 H21 H22 CONECT N30 2 C31 C29 CONECT N9 2 C8 C10 CONECT N14 2 C13 C15 CONECT N20 3 C19 C21 C25 CONECT N7 3 C8 C5 H24 CONECT N4 3 C3 C5 H25 CONECT O6 1 C5 CONECT O23 2 C22 C24 CONECT S16 2 C8 C15 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C11 CONECT H7 1 C19 CONECT H8 1 C19 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C27 CONECT H16 1 C31 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H24 1 N7 CONECT H25 1 N4 END HET 28G 55 HETNAM 28G 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]th HETNAM 2 28G iazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea FORMUL 28G C21 H24 N6 O3 S1 RESIDUE 28H 24 CONECT CCB 4 CCA H1 H2 H3 CONECT CCA 4 CCB CCC CBZ H4 CONECT CCC 4 CCA H5 H6 H7 CONECT CBZ 4 CCA OCF CBY H8 CONECT OCF 2 CBZ H9 CONECT CBY 4 CBZ CCE CBX H10 CONECT CCE 4 CBY H11 H12 H13 CONECT CBX 3 CBY OCD OXT CONECT OCD 1 CBX CONECT H1 1 CCB CONECT H2 1 CCB CONECT H3 1 CCB CONECT H4 1 CCA CONECT H5 1 CCC CONECT H6 1 CCC CONECT H7 1 CCC CONECT H8 1 CBZ CONECT H9 1 OCF CONECT H10 1 CBY CONECT H11 1 CCE CONECT H12 1 CCE CONECT H13 1 CCE CONECT OXT 2 CBX HXT CONECT HXT 1 OXT END HET 28H 24 HETNAM 28H (2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid FORMUL 28H C7 H14 O3 RESIDUE 28I 46 CONECT C1 3 C2 N1 N4 CONECT C2 3 C1 N2 C5 CONECT N6 2 C7 H1 CONECT C7 3 N6 N5 N7 CONECT C9 3 C8 O2 H2 CONECT C10 3 C5 O2 H3 CONECT C11 4 C12 N4 H4 H5 CONECT C12 4 C11 C13 H6 H7 CONECT C14 4 C15 C13 H8 H9 CONECT N3 3 C4 H10 H11 CONECT C4 3 N3 C3 N1 CONECT O1 1 C6 CONECT C6 3 O1 N5 C3 CONECT N5 3 C7 C6 H12 CONECT N7 3 C7 H13 H14 CONECT C3 3 C4 C6 N2 CONECT N1 2 C1 C4 CONECT N2 2 C2 C3 CONECT C5 3 C2 C10 C8 CONECT C8 3 C9 C5 H15 CONECT O2 2 C9 C10 CONECT N4 3 C1 C11 C16 CONECT C16 4 N4 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C13 4 C12 C14 H20 H21 CONECT H1 1 N6 CONECT H2 1 C9 CONECT H3 1 C10 CONECT H4 1 C11 CONECT H5 1 C11 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C14 CONECT H9 1 C14 CONECT H10 1 N3 CONECT H11 1 N3 CONECT H12 1 N5 CONECT H13 1 N7 CONECT H14 1 N7 CONECT H15 1 C8 CONECT H16 1 C16 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C13 CONECT H21 1 C13 END HET 28I 46 HETNAM 28I 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl) HETNAM 2 28I pyrazine-2-carboxamide FORMUL 28I C16 H21 N7 O2 RESIDUE 28J 22 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG2 CG1 H22 CONECT CG2 4 CB H23 H24 H25 CONECT CG1 4 CB CD1 H26 H27 CONECT CD1 4 CG1 H28 H29 H30 CONECT C 3 CA O OXT CONECT O 1 C CONECT H 1 N CONECT HA 1 CA CONECT H22 1 CB CONECT H23 1 CG2 CONECT H24 1 CG2 CONECT H25 1 CG2 CONECT H26 1 CG1 CONECT H27 1 CG1 CONECT H28 1 CD1 CONECT H29 1 CD1 CONECT H30 1 CD1 CONECT H2 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 28J 22 HETNAM 28J D-alloisoleucine FORMUL 28J C6 H13 N O2 RESIDUE 28K 21 CONECT CAH 4 CBP CAG H40 O1 CONECT CBP 4 CAH H41 H42 H43 CONECT CAG 4 CAH OBO CBN CAF CONECT OBO 2 CAG CBN CONECT CBN 4 CAG OBO H44 H45 CONECT CAF 3 CAG CAE H46 CONECT CAE 3 CAF CAD H47 CONECT CAD 3 CAE OBM OXT CONECT OBM 1 CAD CONECT H40 1 CAH CONECT H41 1 CBP CONECT H42 1 CBP CONECT H43 1 CBP CONECT H44 1 CBN CONECT H45 1 CBN CONECT H46 1 CAF CONECT H47 1 CAE CONECT OXT 2 CAD HXT CONECT HXT 1 OXT CONECT O1 2 CAH H1 CONECT H1 1 O1 END HET 28K 21 HETNAM 28K (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2- HETNAM 2 28K enoic acid FORMUL 28K C7 H10 O4 RESIDUE 28L 65 CONECT C1 4 S2 H1 H2 H3 CONECT S2 4 C1 N3 O35 O36 CONECT N3 3 S2 C4 H4 CONECT C4 3 N3 C5 C7 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C9 H6 CONECT C7 3 C4 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C6 C8 C10 CONECT C10 3 C9 C11 C13 CONECT C11 3 C10 N12 H9 CONECT N12 2 C11 C15 CONECT C13 3 C10 C14 H10 CONECT C14 3 C13 C15 C32 CONECT C15 3 N12 C14 C16 CONECT C16 3 C15 C17 C26 CONECT C17 3 C16 C18 C24 CONECT C18 3 C17 C19 H11 CONECT C19 4 C18 C20 H12 H13 CONECT C20 3 C19 O21 N23 CONECT O21 2 C20 C22 CONECT C22 4 O21 H14 H15 H16 CONECT N23 2 C20 C24 CONECT C24 3 C17 N23 O25 CONECT O25 1 C24 CONECT C26 3 C16 C27 H17 CONECT C27 3 C26 C28 C32 CONECT C28 4 C27 C29 C30 C31 CONECT C29 4 C28 H18 H19 H20 CONECT C30 4 C28 H21 H22 H23 CONECT C31 4 C28 H24 H25 H26 CONECT C32 3 C14 C27 O33 CONECT O33 2 C32 C34 CONECT C34 4 O33 H27 H28 H29 CONECT O35 1 S2 CONECT O36 1 S2 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C13 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C19 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C26 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C31 CONECT H26 1 C31 CONECT H27 1 C34 CONECT H28 1 C34 CONECT H29 1 C34 END HET 28L 65 HETNAM 28L N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dih HETNAM 2 28L ydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamid HETNAM 3 28L e FORMUL 28L C27 H29 N3 O5 S1 RESIDUE 28M 66 CONECT C1 3 C2 C6 C28 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C24 CONECT C4 3 C3 C5 O22 CONECT C5 3 C4 C6 C10 CONECT C6 3 C1 C5 N7 CONECT N7 2 C6 C8 CONECT C8 3 N7 C9 H2 CONECT C9 3 C8 C10 N11 CONECT C10 3 C5 C9 H3 CONECT N11 3 C9 C12 C15 CONECT C12 4 N11 C13 H4 H5 CONECT C13 4 C12 C14 H6 H7 CONECT C14 4 C13 C15 C16 H8 CONECT C15 4 N11 C14 H9 H10 CONECT C16 4 C14 N17 H11 H12 CONECT N17 3 C16 S18 H13 CONECT S18 4 N17 O19 O20 C21 CONECT O19 1 S18 CONECT O20 1 S18 CONECT C21 4 S18 H14 H15 H16 CONECT O22 2 C4 C23 CONECT C23 4 O22 H17 H18 H19 CONECT C24 4 C3 C25 C26 C27 CONECT C25 4 C24 H20 H21 H22 CONECT C26 4 C24 H23 H24 H25 CONECT C27 4 C24 H26 H27 H28 CONECT C28 3 C1 C29 C35 CONECT C29 3 C28 O30 N31 CONECT O30 1 C29 CONECT N31 3 C29 C33 H29 CONECT C33 3 N31 C34 H30 CONECT C34 3 C33 C35 H31 CONECT C35 3 C28 C34 H32 CONECT H1 1 C2 CONECT H2 1 C8 CONECT H3 1 C10 CONECT H4 1 C12 CONECT H5 1 C12 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 N17 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C21 CONECT H17 1 C23 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C25 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C26 CONECT H24 1 C26 CONECT H25 1 C26 CONECT H26 1 C27 CONECT H27 1 C27 CONECT H28 1 C27 CONECT H29 1 N31 CONECT H30 1 C33 CONECT H31 1 C34 CONECT H32 1 C35 END HET 28M 66 HETNAM 28M N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydro HETNAM 2 28M pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)metha HETNAM 3 28M nesulfonamide FORMUL 28M C25 H32 N4 O4 S1 RESIDUE 28N 20 CONECT C4 3 C5 C3 H4 CONECT C5 3 C4 O6 C14 CONECT C7 4 C8 O6 H7 H7A CONECT C8 3 C7 N9 N13 CONECT C15 3 C14 C2 H15 CONECT O12 1 C11 CONECT C11 3 O12 O10 N13 CONECT O10 2 C11 N9 CONECT N9 2 C8 O10 CONECT N13 3 C8 C11 C14 CONECT O6 2 C5 C7 CONECT C14 3 C5 C15 N13 CONECT C2 3 C15 BR1 C3 CONECT BR1 1 C2 CONECT C3 3 C4 C2 H3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H15 1 C15 CONECT H3 1 C3 END HET 28N 20 HETNAM 28N 8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-on HETNAM 2 28N e FORMUL 28N C9 H5 Br1 N2 O3 RESIDUE 28O 38 CONECT C1 3 C2 C6 C13 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 O11 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H3 CONECT C7 4 C5 C8 C9 C10 CONECT C8 4 C7 H4 H5 H6 CONECT C9 4 C7 H7 H8 H9 CONECT C10 4 C7 H10 H11 H12 CONECT O11 2 C4 C12 CONECT C12 4 O11 H13 H14 H15 CONECT C13 3 C1 C14 C20 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C18 H17 CONECT C18 3 N16 C19 H16 CONECT C19 3 C18 C20 H18 CONECT C20 3 C13 C19 H19 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C6 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H17 1 N16 CONECT H16 1 C18 CONECT H18 1 C19 CONECT H19 1 C20 END HET 28O 38 HETNAM 28O 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one FORMUL 28O C16 H19 N1 O2 RESIDUE 28P 49 CONECT CAQ 3 CAR CAP HAQ CONECT CAR 3 CAQ CAS HAR CONECT CAS 3 CAR CAT HAS CONECT CAT 3 CAS CAU HAT CONECT CAU 3 CAT CAP HAU CONECT CAP 3 CAQ CAU CAO CONECT CAO 4 CAP CAN HAO HAOA CONECT CAN 3 CAO CAV CAM CONECT CAV 3 CAN CAW HAV CONECT CAW 3 CAV CAK HAW CONECT CAM 3 CAN CAL HAM CONECT CAL 3 CAM CAK HAL CONECT CAK 3 CAW CAL OAJ CONECT OAJ 2 CAK CAI CONECT CAI 4 OAJ CAH HAI HAIA CONECT CAH 4 CAI CAG HAH HAHA CONECT CAG 4 CAH N1 HAG HAGA CONECT N1 3 CAG CAX CAB CONECT CAX 4 N1 HAX HAXA HAXB CONECT CAB 4 N1 CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 3 CAC OAF OAE CONECT OAF 1 CAD CONECT OAE 2 CAD HOAE CONECT HAQ 1 CAQ CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAT 1 CAT CONECT HAU 1 CAU CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAV 1 CAV CONECT HAW 1 CAW CONECT HAM 1 CAM CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HAIA 1 CAI CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAX 1 CAX CONECT HAXA 1 CAX CONECT HAXB 1 CAX CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HOAE 1 OAE END HET 28P 49 HETNAM 28P N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine FORMUL 28P C20 H25 N1 O3 RESIDUE 28Q 62 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C30 CONECT C3 3 C2 C4 O28 CONECT C4 3 C3 C5 C15 CONECT C5 3 C4 C6 H2 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C13 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 N11 H5 CONECT N11 3 C10 C13 H6 CONECT C13 3 C7 N11 O14 CONECT O14 1 C13 CONECT C15 4 C4 C16 H7 H8 CONECT C16 4 C15 C17 H9 H10 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 N23 CONECT C21 3 C20 C22 H13 CONECT C22 3 C17 C21 H14 CONECT N23 3 C20 S24 H15 CONECT S24 4 N23 O25 O26 C27 CONECT O25 1 S24 CONECT O26 1 S24 CONECT C27 4 S24 H16 H17 H18 CONECT O28 2 C3 C29 CONECT C29 4 O28 H19 H20 H21 CONECT C30 4 C2 C31 C32 C33 CONECT C31 4 C30 H22 H23 H24 CONECT C32 4 C30 H25 H26 H27 CONECT C33 4 C30 H28 H29 H30 CONECT H1 1 C1 CONECT H2 1 C5 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N11 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C19 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 N23 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C32 CONECT H26 1 C32 CONECT H27 1 C32 CONECT H28 1 C33 CONECT H29 1 C33 CONECT H30 1 C33 END HET 28Q 62 HETNAM 28Q N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyr HETNAM 2 28Q idin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide FORMUL 28Q C25 H30 N2 O4 S1 RESIDUE 28R 58 CONECT C1 3 C2 C6 C27 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 O21 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H2 CONECT C7 3 C5 N8 O11 CONECT N8 2 C7 C9 CONECT C9 3 N8 C10 C15 CONECT C10 3 C9 O11 C12 CONECT O11 2 C7 C10 CONECT C12 3 C10 C13 H3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 N16 CONECT C15 3 C9 C14 H5 CONECT N16 3 C14 S17 H6 CONECT S17 4 N16 O18 O19 C20 CONECT O18 1 S17 CONECT O19 1 S17 CONECT C20 4 S17 H7 H8 H9 CONECT O21 2 C4 C22 CONECT C22 4 O21 H10 H11 H12 CONECT C23 4 C3 C24 C25 C26 CONECT C24 4 C23 H13 H14 H15 CONECT C25 4 C23 H16 H17 H18 CONECT C26 4 C23 H19 H20 H21 CONECT C27 3 C1 C28 C34 CONECT C28 3 C27 O29 N30 CONECT O29 1 C28 CONECT N30 3 C28 C32 H22 CONECT C32 3 N30 C33 H23 CONECT C33 3 C32 C34 H24 CONECT C34 3 C27 C33 H25 CONECT H1 1 C2 CONECT H2 1 C6 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 N16 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C24 CONECT H14 1 C24 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 N30 CONECT H23 1 C32 CONECT H24 1 C33 CONECT H25 1 C34 END HET 28R 58 HETNAM 28R N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi HETNAM 2 28R n-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide FORMUL 28R C24 H25 N3 O5 S1 RESIDUE 28S 25 CONECT C1 3 BR1 C2 C6 CONECT N1 2 C7 C8 CONECT BR1 1 C1 CONECT C2 3 C1 C3 H2 CONECT N2 2 C4 C8 CONECT C3 3 C2 C4 H3 CONECT N3 3 C7 C9 HN3 CONECT C4 3 N2 C3 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 N1 N3 C5 CONECT C8 3 N1 N2 H8 CONECT C9 4 N3 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 28S 25 HETSYN 28S SMER28 HETNAM 28S 6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine FORMUL 28S C11 H10 Br1 N3 RESIDUE 28T 39 CONECT OAA 1 CAN CONECT CAN 3 OAA OAD CAR CONECT OAD 2 CAN H1 CONECT CAR 4 CAN CAK NAS H2 CONECT CAK 4 CAR CAF H3 H4 CONECT CAF 4 CAK CAL H5 H6 CONECT CAL 4 CAF NAS H7 H8 CONECT NAS 3 CAR CAL CAP CONECT CAP 3 NAS OAC CAI CONECT OAC 1 CAP CONECT CAI 4 CAP CAH H9 H10 CONECT CAH 4 CAI C H11 H12 CONECT C 3 CAH O CA CONECT O 1 C CONECT CA 4 C CB N H13 CONECT CB 4 CA CG H14 H15 CONECT CG 4 CB CD H16 H17 CONECT CD 4 CG N H18 H19 CONECT N 3 CA CD H20 CONECT H1 1 OAD CONECT H2 1 CAR CONECT H3 1 CAK CONECT H4 1 CAK CONECT H5 1 CAF CONECT H6 1 CAF CONECT H7 1 CAL CONECT H8 1 CAL CONECT H9 1 CAI CONECT H10 1 CAI CONECT H11 1 CAH CONECT H12 1 CAH CONECT H13 1 CA CONECT H14 1 CB CONECT H15 1 CB CONECT H16 1 CG CONECT H17 1 CG CONECT H18 1 CD CONECT H19 1 CD CONECT H20 1 N END HET 28T 39 HETNAM 28T 1-{4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl}-L-proline FORMUL 28T C13 H20 N2 O4 RESIDUE 28U 42 CONECT C4 4 C3 H1 H2 H3 CONECT C5 4 C6 C3 H4 H5 CONECT C6 4 C5 C7 H6 H7 CONECT C7 3 C6 C8 H8 CONECT C8 3 C7 C10 C9 CONECT C10 4 C8 H11 H12 H13 CONECT C13 3 C15 C12 C14 CONECT C15 4 C13 H15 H16 H17 CONECT O16 2 C3 H18 CONECT C3 4 C4 C5 O16 C2 CONECT C2 3 C3 C1 H19 CONECT C1 3 C2 H20 H21 CONECT C9 4 C8 C11 H22 H23 CONECT C11 4 C9 C12 H24 H25 CONECT C12 3 C13 C11 H26 CONECT C14 4 C13 H28 H29 H30 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C7 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C10 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 O16 CONECT H19 1 C2 CONECT H20 1 C1 CONECT H21 1 C1 CONECT H22 1 C9 CONECT H23 1 C9 CONECT H24 1 C11 CONECT H25 1 C11 CONECT H26 1 C12 CONECT H28 1 C14 CONECT H29 1 C14 CONECT H30 1 C14 END HET 28U 42 HETSYN 28U trans-Nerolidol HETNAM 28U (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol FORMUL 28U C15 H26 O1 RESIDUE 28V 59 CONECT S1 4 O2 O3 N4 C33 CONECT O2 1 S1 CONECT O3 1 S1 CONECT N4 3 S1 C5 H1 CONECT C5 3 N4 C6 C10 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 H3 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H4 CONECT C10 3 C5 C9 H5 CONECT C11 3 C8 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 O31 CONECT C15 3 C14 C16 C27 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H9 CONECT C19 3 C17 C20 C26 CONECT C20 3 C19 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 N24 H10 CONECT N24 2 N22 C25 CONECT C25 3 N24 C26 H11 CONECT C26 3 C19 C25 H12 CONECT C27 4 C15 C28 C29 C30 CONECT C28 4 C27 H13 H14 H15 CONECT C29 4 C27 H16 H17 H18 CONECT C30 4 C27 H19 H20 H21 CONECT O31 2 C14 C32 CONECT C32 4 O31 H22 H23 H24 CONECT C33 4 S1 H25 H26 H27 CONECT H1 1 N4 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C16 CONECT H9 1 C18 CONECT H10 1 N22 CONECT H11 1 C25 CONECT H12 1 C26 CONECT H13 1 C28 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C32 CONECT H23 1 C32 CONECT H24 1 C32 CONECT H25 1 C33 CONECT H26 1 C33 CONECT H27 1 C33 END HET 28V 59 HETNAM 28V N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydr HETNAM 2 28V opyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamid HETNAM 3 28V e FORMUL 28V C24 H27 N3 O4 S1 RESIDUE 28W 63 CONECT CAL 3 CAJ CBB H1 CONECT CAJ 3 CAL CAI H2 CONECT CAI 3 CAJ CAK H3 CONECT CAK 3 CAI CAM H4 CONECT CAM 3 CAK CBB H5 CONECT CBB 3 CAL CAM CAQ CONECT CAQ 4 CBB NAU H6 H7 CONECT NAU 3 CAQ CAZ H8 CONECT CAZ 3 NAU OAE CBI CONECT OAE 1 CAZ CONECT CBI 4 CAZ N CBD H9 CONECT N 3 CBI CA H10 CONECT CA 4 N CB C H12 CONECT CB 4 CA CG H13 H14 CONECT CG 4 CB CD2 CD1 H15 CONECT CD2 4 CG H16 H17 H18 CONECT CD1 4 CG H19 H20 H21 CONECT C 3 CA O NAT CONECT O 1 C CONECT NAT 3 C OAG H22 CONECT OAG 2 NAT H23 CONECT CBD 3 CBI CBF CBC CONECT CBF 3 CBD CAO CBE CONECT CAO 3 CBF CAN H24 CONECT CAN 3 CAO CBA H25 CONECT CBA 3 CAN CLH CAP CONECT CLH 1 CBA CONECT CAP 3 CBA CBE H26 CONECT CBE 3 CBF CAP NAW CONECT NAW 3 CBE CBC H27 CONECT CBC 3 CBD NAW CAX CONECT CAX 3 CBC OAC NAS CONECT OAC 1 CAX CONECT NAS 3 CAX OAF H28 CONECT OAF 2 NAS H29 CONECT H1 1 CAL CONECT H2 1 CAJ CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAQ CONECT H7 1 CAQ CONECT H8 1 NAU CONECT H9 1 CBI CONECT H10 1 N CONECT H12 1 CA CONECT H13 1 CB CONECT H14 1 CB CONECT H15 1 CG CONECT H16 1 CD2 CONECT H17 1 CD2 CONECT H18 1 CD2 CONECT H19 1 CD1 CONECT H20 1 CD1 CONECT H21 1 CD1 CONECT H22 1 NAT CONECT H23 1 OAG CONECT H24 1 CAO CONECT H25 1 CAN CONECT H26 1 CAP CONECT H27 1 NAW CONECT H28 1 NAS CONECT H29 1 OAF END HET 28W 63 HETNAM 28W 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-met HETNAM 2 28W hyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydr HETNAM 3 28W oxy-1H-indole-2-carboxamide FORMUL 28W C24 H28 Cl1 N5 O5 RESIDUE 28X 36 CONECT C 3 CA O OXT CONECT CA 4 C N CB HA CONECT N 3 CA H2 H CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB P59 CONECT P59 4 OG1 O60 O69 O61 CONECT O60 1 P59 CONECT O69 2 P59 H58 CONECT CG2 4 CB HG21 HG22 HG23 CONECT O 1 C CONECT O61 2 P59 C62 CONECT C62 4 O61 C63 H64 H65 CONECT C63 4 C62 C64 H66 H67 CONECT C64 4 C63 O66 C67 H68 CONECT O66 2 C64 H69 CONECT C67 4 C64 O68 H70 H71 CONECT O68 2 C67 H72 CONECT HA 1 CA CONECT H2 1 N CONECT HB 1 CB CONECT H58 1 O69 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT H64 1 C62 CONECT H65 1 C62 CONECT H66 1 C63 CONECT H67 1 C63 CONECT H68 1 C64 CONECT H69 1 O66 CONECT H70 1 C67 CONECT H71 1 C67 CONECT H72 1 O68 CONECT H 1 N CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 28X 36 HETNAM 28X O-[(R)-{[(3R)-3,4-dihydroxybutyl]oxy}(hydroxy)phosphory HETNAM 2 28X l]-L-threonine FORMUL 28X C8 H18 N1 O8 P1 RESIDUE 28Y 18 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 O6 CONECT C8 3 N7 N9 H1 CONECT N1 3 C6 C2 H2 CONECT N2 2 CAB C2 CONECT N3 3 C4 CAD C2 CONECT O6 1 C6 CONECT N7 3 C5 C8 H3 CONECT N9 2 C4 C8 CONECT CAD 3 N3 CAB H5 CONECT CAB 3 N2 CAD H6 CONECT C2 3 N1 N2 N3 CONECT H1 1 C8 CONECT H2 1 N1 CONECT H3 1 N7 CONECT H5 1 CAD CONECT H6 1 CAB END HET 28Y 18 HETSYN 28Y N2,3-ethenoguanine HETNAM 28Y 3H-imidazo[2,1-b]purin-4(5H)-one FORMUL 28Y C7 H5 N5 O1 RESIDUE 28Z 67 CONECT O4 1 C4 CONECT C4 3 O4 C4A N3 CONECT C4A 3 C4 C8A N5 CONECT N3 3 C4 C2 H4 CONECT C8A 3 C4A N8 N1 CONECT N5 2 C4A C6 CONECT C2 3 N3 N1 N2 CONECT N8 2 C8A C7 CONECT N1 2 C8A C2 CONECT C6 3 N5 C7 C9 CONECT N2 3 C2 H2 H3 CONECT C7 3 N8 C6 H1 CONECT C9 4 C6 N10 H5 H6 CONECT N10 3 C9 CBH H7 CONECT CBH 3 N10 CAL CAK CONECT CAL 3 CBH CAN H10 CONECT CAK 3 CBH CAM H8 CONECT CAN 3 CAL CBI H11 CONECT CAM 3 CAK CBI H9 CONECT CBI 3 CAN CAM CBF CONECT CBF 3 CBI OAF NBA CONECT OAF 1 CBF CONECT NBA 3 CBF CBO H12 CONECT CBO 4 NBA CBD CAS H13 CONECT CBD 3 CBO OAI OAD CONECT OAI 1 CBD CONECT CAS 4 CBO CAQ H15 H16 CONECT CAQ 4 CAS CBE H17 H18 CONECT CBE 3 CAQ OAE N CONECT OAE 1 CBE CONECT OAD 2 CBD H14 CONECT N 3 CBE CA H19 CONECT CA 4 N C CB H20 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT CB 4 CA CG H22 H23 CONECT CG 4 CB CD H24 H25 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD H26 CONECT O 2 C H21 CONECT H4 1 N3 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H1 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H10 1 CAL CONECT H8 1 CAK CONECT H11 1 CAN CONECT H9 1 CAM CONECT H12 1 NBA CONECT H13 1 CBO CONECT H15 1 CAS CONECT H16 1 CAS CONECT H17 1 CAQ CONECT H18 1 CAQ CONECT H14 1 OAD CONECT H19 1 N CONECT H20 1 CA CONECT H22 1 CB CONECT H23 1 CB CONECT H24 1 CG CONECT H25 1 CG CONECT H26 1 OE2 CONECT H21 1 O END HET 28Z 67 HETNAM 28Z N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a HETNAM 2 28Z mino}benzoyl)-L-gamma-glutamyl-L-glutamic acid FORMUL 28Z C24 H26 N8 O9 RESIDUE 290 17 CONECT C4 3 C5 N3 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 C5 N1 C61 CONECT C8 3 N9 N7 H8 CONECT N1 2 C6 C2 CONECT N3 3 C4 C2 HN3 CONECT O2 1 C2 CONECT C2 3 N1 N3 O2 CONECT C61 4 C6 H61 H61A H61B CONECT N9 3 C4 C8 HN9 CONECT N7 2 C5 C8 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H61 1 C61 CONECT H61A 1 C61 CONECT H61B 1 C61 CONECT HN9 1 N9 END HET 290 17 HETNAM 290 6-methyl-3,9-dihydro-2H-purin-2-one FORMUL 290 C6 H6 N4 O1 RESIDUE 291 39 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H71 H72 CONECT O1 2 C1 C9 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 C8 CONECT C8 3 O7 N1 O8 CONECT N1 3 C8 HN1 HN1A CONECT O8 1 C8 CONECT C9 4 O1 C10 H9 H9A CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 H11 H11A CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 END HET 291 39 HETSYN 291 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-he HETSYN 2 291 ptoside; prop-2-en-1-yl 7-O-carbamoyl-L-glycero-D-manno HETSYN 3 291 -heptoside; prop-2-en-1-yl 7-O-carbamoyl-L-glycero-mann HETSYN 4 291 o-heptoside HETNAM 291 prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-he HETNAM 2 291 ptopyranoside FORMUL 291 C11 H19 N1 O8 RESIDUE 292 39 CONECT C1 4 C2 C3 H1C1 H1C2 CONECT C2 4 C1 C3 H2C1 H2C2 CONECT C3 4 C1 C2 C4 H3 CONECT C4 3 C3 C5 N8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 N7 N9 CONECT N7 3 C6 N8 H7 CONECT N8 2 C4 N7 CONECT N9 3 C6 C10 H9 CONECT C10 3 N9 C11 O22 CONECT C11 4 C10 C12 H111 H112 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 C19 CONECT C15 3 C14 C16 C18 CONECT C16 3 C15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT C18 3 C15 C21 H18 CONECT C19 3 C14 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C18 C20 H21 CONECT O22 1 C10 CONECT H1C1 1 C1 CONECT H1C2 1 C1 CONECT H2C1 1 C2 CONECT H2C2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H9 1 N9 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 END HET 292 39 HETSYN 292 PNU-292137 INHIBITOR HETNAM 292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMI HETNAM 2 292 DE FORMUL 292 C18 H17 N3 O1 RESIDUE 293 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 O6 H6 CONECT C7 4 C6 O7 H71 H72 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT O7 2 C7 HO7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT HO7 1 O7 END HET 293 27 HETSYN 293 (2S,4R,5S,6R)-6-((S)-1,2-dihydroxyethyl)tetrahydro-2H-p HETSYN 2 293 yran-2,4,5-triol; 2-deoxy-L-glycero-D-manno-heptose; 2- HETSYN 3 293 deoxy-beta-L-galacto-heptose; 2-deoxy-L-galacto-heptose HETSYN 4 293 ; 2-deoxy-galacto-heptose HETNAM 293 2-deoxy-beta-L-galacto-heptopyranose FORMUL 293 C7 H14 O6 RESIDUE 294 48 CONECT C10 4 C5 C9 H10 H10A CONECT C14 3 C15 C19 S11 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 O20 CONECT C18 3 C17 C19 H18 CONECT C19 3 C14 C18 H19 CONECT C21 3 C22 C26 O20 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 C21 C25 H26 CONECT C27 4 C24 F28 F29 F30 CONECT O1 2 N2 HO1 CONECT N2 3 O1 C3 HN2 CONECT C3 3 N2 O4 C5 CONECT O4 1 C3 CONECT C5 4 C10 C3 C6 S11 CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 4 C10 O8 H9 H9A CONECT S11 4 C14 C5 O12 O13 CONECT O12 1 S11 CONECT O13 1 S11 CONECT O20 2 C17 C21 CONECT F28 1 C27 CONECT F29 1 C27 CONECT F30 1 C27 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H26 1 C26 CONECT HO1 1 O1 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 END HET 294 48 HETNAM 294 N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulf HETNAM 2 294 onyl)tetrahydro-2H-pyran-4-carboxamide FORMUL 294 C19 H18 F3 N1 O6 S1 RESIDUE 295 23 CONECT C1 3 C C2 H1 CONECT C 3 C1 C5 H CONECT C5 3 C C4 F1 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 C6 CONECT C6 4 C2 O4 C7 H6 CONECT O4 2 C6 HO4 CONECT C7 4 C6 C8 O3 H7 CONECT C8 3 C7 O1 O CONECT O1 1 C8 CONECT O 2 C8 HO CONECT O3 2 C7 HO3 CONECT F1 1 C5 CONECT H1 1 C1 CONECT H 1 C CONECT H4 1 C4 CONECT H3 1 C3 CONECT H6 1 C6 CONECT HO4 1 O4 CONECT H7 1 C7 CONECT HO 1 O CONECT HO3 1 O3 END HET 295 23 HETNAM 295 (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid FORMUL 295 C9 H9 F O4 RESIDUE 296 27 CONECT C1 4 O2 H1 H1A H1B CONECT O2 2 C1 C3 CONECT C3 3 O2 C4 C6 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C8 H5 CONECT C6 3 C3 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C5 C7 C9 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 HN10 HN1A CONECT C11 4 C9 C12 F1 F2 CONECT C12 3 C11 O13 O14 CONECT O13 1 C12 CONECT O14 2 C12 HO14 CONECT F1 1 C11 CONECT F2 1 C11 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT HN1A 1 N10 CONECT HO14 1 O14 END HET 296 27 HETNAM 296 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic HETNAM 2 296 acid FORMUL 296 C10 H11 F2 N O3 RESIDUE 297 42 CONECT N1 3 C2 HN1 HN1A CONECT C2 4 N1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 C3 C5 H4 H4A CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 N14 H13 H13A CONECT N14 3 C13 HN14 HN1B CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT HN14 1 N14 CONECT HN1B 1 N14 END HET 297 42 HETNAM 297 dodecane-1,12-diamine FORMUL 297 C12 H28 N2 RESIDUE 298 34 CONECT C1 4 C2 H1 H1A H1B CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N5 H4 CONECT N5 2 C4 C6 CONECT C6 4 N5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 N10 H9 H9A CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 4 C13 H14 H14A H14B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 END HET 298 34 HETNAM 298 N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylid HETNAM 2 298 ene]butane-1,4-diamine FORMUL 298 C12 H20 N2 RESIDUE 299 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C11 CONECT C5 3 C4 C6 O13 CONECT C6 3 C1 C5 C12 CONECT C7 4 C2 H71 H72 H73 CONECT C11 3 C4 O20 H11 CONECT C12 3 C6 O22 H12 CONECT O13 2 C5 P14 CONECT P14 4 O13 O15 O16 O17 CONECT O15 2 P14 H15 CONECT O16 2 P14 H16 CONECT O17 1 P14 CONECT O20 1 C11 CONECT O22 1 C12 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 O15 CONECT H16 1 O16 END HET 299 25 HETSYN 299 RU78299 HETNAM 299 2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE FORMUL 299 C9 H9 O6 P RESIDUE 29A 49 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 F21 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 F22 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 O8 H7 H7A CONECT O8 2 C7 C9 CONECT C9 3 O8 C10 N14 CONECT C10 3 C9 C11 CL23 CONECT C11 3 C10 N12 O24 CONECT N12 3 C11 C13 C15 CONECT C13 3 N12 N14 H13 CONECT N14 2 C9 C13 CONECT C15 3 N12 C16 C20 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C26 CONECT C20 3 C15 C19 H20 CONECT F21 1 C2 CONECT F22 1 C4 CONECT CL23 1 C10 CONECT O24 1 C11 CONECT C25 4 C16 H25 H25A H25B CONECT C26 3 C19 O27 N28 CONECT O27 1 C26 CONECT N28 3 C26 C29 HN28 CONECT C29 4 N28 C30 H29 H29A CONECT C30 4 C29 O31 H30 H30A CONECT O31 2 C30 HO31 CONECT HN28 1 N28 CONECT HO31 1 O31 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 END HET 29A 49 HETNAM 29A 3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin- HETNAM 2 29A 1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide FORMUL 29A C21 H18 Cl1 F2 N3 O4 RESIDUE 29B 28 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 F18 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 3 C5 C8 C11 CONECT C8 3 C7 N9 C12 CONECT N9 2 C8 N10 CONECT N10 3 N9 C11 HN10 CONECT C11 3 C7 N10 H11 CONECT C12 3 C8 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H16 CONECT C17 3 C12 C16 H17 CONECT F18 1 C2 CONECT HN10 1 N10 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 END HET 29B 28 HETNAM 29B 4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine FORMUL 29B C14 H10 F1 N3 RESIDUE 29C 83 CONECT O4 1 C4 CONECT C4 3 O4 C4A N3 CONECT C4A 3 C4 C8A N5 CONECT N3 3 C4 C2 H4 CONECT C8A 3 C4A N8 N1 CONECT N5 2 C4A C6 CONECT C2 3 N3 N1 N2 CONECT N8 2 C8A C7 CONECT N1 2 C8A C2 CONECT C6 3 N5 C7 C9 CONECT N2 3 C2 H2 H3 CONECT C7 3 N8 C6 H1 CONECT C9 4 C6 N10 H5 H6 CONECT N10 3 C9 CBP H7 CONECT CBP 3 N10 CAN CAO CONECT CAN 3 CBP CAP H10 CONECT CAO 3 CBP CAQ H8 CONECT CAP 3 CAN CBQ H11 CONECT CAQ 3 CAO CBQ H9 CONECT CBQ 3 CAP CAQ CBN CONECT CBN 3 CBQ OAH NBG CONECT OAH 1 CBN CONECT NBG 3 CBN CBX H12 CONECT CBX 4 NBG CBK CAX H13 CONECT CBK 3 CBX OAE OAL CONECT OAE 1 CBK CONECT CAX 4 CBX CAU H15 H16 CONECT CAU 4 CAX CBM H17 H18 CONECT CBM 3 CAU OAG NBF CONECT OAG 1 CBM CONECT OAL 2 CBK H14 CONECT NBF 3 CBM CBW H19 CONECT CBW 4 NBF CBJ CAW H20 CONECT CBJ 3 CBW OAK OAD CONECT OAK 1 CBJ CONECT CAW 4 CBW CAT H22 H23 CONECT CAT 4 CAW CBL H24 H25 CONECT CBL 3 CAT OAF N CONECT OAF 1 CBL CONECT OAD 2 CBJ H21 CONECT N 3 CBL CA H26 CONECT CA 4 N C CB H27 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H29 H30 CONECT CG 4 CB CD H31 H32 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H33 CONECT OXT 2 C H28 CONECT H4 1 N3 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H1 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H10 1 CAN CONECT H8 1 CAO CONECT H11 1 CAP CONECT H9 1 CAQ CONECT H12 1 NBG CONECT H13 1 CBX CONECT H15 1 CAX CONECT H16 1 CAX CONECT H17 1 CAU CONECT H18 1 CAU CONECT H14 1 OAL CONECT H19 1 NBF CONECT H20 1 CBW CONECT H22 1 CAW CONECT H23 1 CAW CONECT H24 1 CAT CONECT H25 1 CAT CONECT H21 1 OAD CONECT H26 1 N CONECT H27 1 CA CONECT H29 1 CB CONECT H30 1 CB CONECT H31 1 CG CONECT H32 1 CG CONECT H33 1 OE1 CONECT H28 1 OXT END HET 29C 83 HETNAM 29C N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a HETNAM 2 29C mino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gluta HETNAM 3 29C mic acid FORMUL 29C C29 H33 N9 O12 RESIDUE 29D 99 CONECT O4 1 C4 CONECT C4 3 O4 C4A N3 CONECT C4A 3 C4 C8A N5 CONECT N3 3 C4 C2 H4 CONECT C8A 3 C4A N8 N1 CONECT N5 2 C4A C6 CONECT C2 3 N3 N1 N2 CONECT N8 2 C8A C7 CONECT N1 2 C8A C2 CONECT C6 3 N5 C7 C9 CONECT N2 3 C2 H2 H3 CONECT C7 3 N8 C6 H1 CONECT C9 4 C6 N10 H5 H6 CONECT N10 3 C9 CBX H7 CONECT CBX 3 N10 CAQ CAR CONECT CAQ 3 CBX CAS H10 CONECT CAR 3 CBX CAT H8 CONECT CAS 3 CAQ CBY H11 CONECT CAT 3 CAR CBY H9 CONECT CBY 3 CAS CAT CBV CONECT CBV 3 CBY OAJ NBM CONECT OAJ 1 CBV CONECT NBM 3 CBV CCG H12 CONECT CCG 4 NBM CBR CBC H13 CONECT CBR 3 CCG OAO OAF CONECT OAO 1 CBR CONECT CBC 4 CCG CAY H15 H16 CONECT CAY 4 CBC CBU H17 H18 CONECT CBU 3 CAY OAI NBL CONECT OAI 1 CBU CONECT OAF 2 CBR H14 CONECT NBL 3 CBU CCF H19 CONECT CCF 4 NBL CBQ CBB H20 CONECT CBQ 3 CCF OAN OAE CONECT OAN 1 CBQ CONECT CBB 4 CCF CAX H22 H23 CONECT CAX 4 CBB CBT H24 H25 CONECT CBT 3 CAX OAH NBK CONECT OAH 1 CBT CONECT OAE 2 CBQ H21 CONECT NBK 3 CBT CCE H26 CONECT CCE 4 NBK CBP CBA H27 CONECT CBP 3 CCE OAM OAD CONECT OAM 1 CBP CONECT CBA 4 CCE CAW H29 H30 CONECT CAW 4 CBA CBS H31 H32 CONECT CBS 3 CAW OAG N CONECT OAG 1 CBS CONECT OAD 2 CBP H28 CONECT N 3 CBS CA H33 CONECT CA 4 N C CB H34 CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG H36 H37 CONECT CG 4 CB CD H38 H39 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H40 CONECT OXT 2 C H35 CONECT H4 1 N3 CONECT H2 1 N2 CONECT H3 1 N2 CONECT H1 1 C7 CONECT H5 1 C9 CONECT H6 1 C9 CONECT H7 1 N10 CONECT H10 1 CAQ CONECT H8 1 CAR CONECT H11 1 CAS CONECT H9 1 CAT CONECT H12 1 NBM CONECT H13 1 CCG CONECT H15 1 CBC CONECT H16 1 CBC CONECT H17 1 CAY CONECT H18 1 CAY CONECT H14 1 OAF CONECT H19 1 NBL CONECT H20 1 CCF CONECT H22 1 CBB CONECT H23 1 CBB CONECT H24 1 CAX CONECT H25 1 CAX CONECT H21 1 OAE CONECT H26 1 NBK CONECT H27 1 CCE CONECT H29 1 CBA CONECT H30 1 CBA CONECT H31 1 CAW CONECT H32 1 CAW CONECT H28 1 OAD CONECT H33 1 N CONECT H34 1 CA CONECT H36 1 CB CONECT H37 1 CB CONECT H38 1 CG CONECT H39 1 CG CONECT H40 1 OE1 CONECT H35 1 OXT END HET 29D 99 HETNAM 29D N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]a HETNAM 2 29D mino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma HETNAM 3 29D -glutamyl-L-glutamic acid FORMUL 29D C34 H40 N10 O15 RESIDUE 29E 40 CONECT C 4 N H1 H2 H3 CONECT N 3 C C1 H4 CONECT C1 4 N C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 C14 O H10 CONECT C14 3 C3 S C15 CONECT S 2 C14 C17 CONECT C17 3 S C16 H11 CONECT C16 3 C17 C15 H12 CONECT C15 3 C14 C16 H13 CONECT O 2 C3 C4 CONECT C4 3 O C13 C5 CONECT C13 3 C4 C12 C8 CONECT C12 3 C13 C11 H14 CONECT C11 3 C12 C10 H15 CONECT C10 3 C11 C9 H16 CONECT C9 3 C10 C8 H17 CONECT C8 3 C13 C9 C7 CONECT C7 3 C8 C6 H18 CONECT C6 3 C7 C5 H19 CONECT C5 3 C4 C6 H20 CONECT H1 1 C CONECT H2 1 C CONECT H3 1 C CONECT H4 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C17 CONECT H12 1 C16 CONECT H13 1 C15 CONECT H14 1 C12 CONECT H15 1 C11 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C7 CONECT H19 1 C6 CONECT H20 1 C5 END HET 29E 40 HETSYN 29E Duloxetine HETNAM 29E (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)p HETNAM 2 29E ropan-1-amine FORMUL 29E C18 H19 N O S RESIDUE 29F 39 CONECT C 4 C1 H HA HB CONECT N 3 C10 C11 HN CONECT O 1 C11 CONECT C1 4 C C2 C3 C4 CONECT N1 2 C10 C17 CONECT C2 4 C1 H2 H2A H2B CONECT C3 4 C1 H3 H3A H3B CONECT C4 3 C1 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C10 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 3 N N1 C7 CONECT C11 3 N O C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 N1 C12 C16 CONECT H 1 C CONECT HA 1 C CONECT HB 1 C CONECT HN 1 N CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 29F 39 HETNAM 29F 2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one FORMUL 29F C18 H18 N2 O1 RESIDUE 29G 18 CONECT NAB 3 CAJ H1 H2 CONECT CAJ 3 NAB NAG C5 CONECT NAG 2 CAJ CAI CONECT C5 3 CAJ C6 C4 CONECT C6 3 C5 N1 H3 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H4 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAH CONECT NAH 2 C4 CAI CONECT CAI 3 NAG NAH NAA CONECT NAA 3 CAI H5 H6 CONECT H1 1 NAB CONECT H2 1 NAB CONECT H3 1 C6 CONECT H4 1 C2 CONECT H5 1 NAA CONECT H6 1 NAA END HET 29G 18 HETNAM 29G pyrimido[4,5-d]pyrimidine-2,4-diamine FORMUL 29G C6 H6 N6 RESIDUE 29H 17 CONECT NAH 3 CAJ CAI H1 CONECT CAJ 3 NAH OAB C5 CONECT OAB 1 CAJ CONECT C5 3 CAJ C6 C4 CONECT C6 3 C5 N1 H2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H3 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAG CONECT NAG 2 C4 CAI CONECT CAI 3 NAH NAG NAA CONECT NAA 3 CAI H4 H5 CONECT H1 1 NAH CONECT H2 1 C6 CONECT H3 1 C2 CONECT H4 1 NAA CONECT H5 1 NAA END HET 29H 17 HETNAM 29H 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one FORMUL 29H C6 H5 N5 O1 RESIDUE 29I 75 CONECT C11 3 C12 C10 H1 CONECT C14 3 C9 C13 H2 CONECT C9 3 C14 C8 C10 CONECT C13 3 C14 C12 O1 CONECT C8 3 C9 N2 N1 CONECT C5 3 N2 C6 C4 CONECT C1 3 C2 O N CONECT N2 3 C8 C5 C15 CONECT C12 3 C11 C13 BR CONECT C19 3 C18 C20 C24 CONECT C3 3 C4 C2 H3 CONECT C6 3 C5 N1 C7 CONECT C18 4 C19 O3 H4 H5 CONECT C21 3 C20 C22 H6 CONECT C20 3 C19 C21 H7 CONECT C10 3 C11 C9 H8 CONECT C16 4 N3 C15 H9 H10 CONECT C17 3 O2 O3 N3 CONECT C24 3 C19 C23 H11 CONECT C28 3 C27 C30 O4 CONECT C29 4 O4 H12 H13 H14 CONECT C27 3 C28 C26 H15 CONECT C25 3 C26 C15 C32 CONECT C23 3 C24 C22 H16 CONECT C26 3 C27 C25 H17 CONECT O2 1 C17 CONECT O3 2 C18 C17 CONECT C22 3 C21 C23 H18 CONECT N3 3 C16 C17 H19 CONECT C15 4 N2 C16 C25 H20 CONECT C32 3 C25 C30 H21 CONECT C30 3 C28 C32 O5 CONECT O5 2 C30 C31 CONECT C31 4 O5 H22 H23 H24 CONECT O4 2 C28 C29 CONECT C4 3 C5 C3 H25 CONECT O1 2 C13 H26 CONECT BR 1 C12 CONECT N1 2 C8 C6 CONECT C7 3 C6 C2 H27 CONECT C2 3 C1 C3 C7 CONECT O 1 C1 CONECT N 3 C1 C H28 CONECT C 4 N H29 H30 H31 CONECT H1 1 C11 CONECT H2 1 C14 CONECT H3 1 C3 CONECT H4 1 C18 CONECT H5 1 C18 CONECT H6 1 C21 CONECT H7 1 C20 CONECT H8 1 C10 CONECT H9 1 C16 CONECT H10 1 C16 CONECT H11 1 C24 CONECT H12 1 C29 CONECT H13 1 C29 CONECT H14 1 C29 CONECT H15 1 C27 CONECT H16 1 C23 CONECT H17 1 C26 CONECT H18 1 C22 CONECT H19 1 N3 CONECT H20 1 C15 CONECT H21 1 C32 CONECT H22 1 C31 CONECT H23 1 C31 CONECT H24 1 C31 CONECT H25 1 C4 CONECT H26 1 O1 CONECT H27 1 C7 CONECT H28 1 N CONECT H29 1 C CONECT H30 1 C CONECT H31 1 C END HET 29I 75 HETNAM 29I (phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phen HETNAM 2 29I yl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimeth HETNAM 3 29I oxyphenyl)ethyl]carbamate FORMUL 29I C33 H31 Br1 N4 O6 RESIDUE 29J 44 CONECT O1 2 C5 H1 CONECT C5 4 O1 C C4 C6 CONECT C 4 C5 C1 H2 H3 CONECT C4 4 C5 C3 H4 H5 CONECT C3 4 C4 C2 H6 H7 CONECT C2 4 C3 C1 H8 H9 CONECT C1 4 C C2 H10 H11 CONECT C6 4 C5 C13 C7 H12 CONECT C13 4 C6 N H13 H14 CONECT N 3 C13 C15 C14 CONECT C15 4 N H16 H17 H18 CONECT C14 4 N H19 H20 H21 CONECT C7 3 C6 C12 C8 CONECT C12 3 C7 C11 H22 CONECT C11 3 C12 C10 H23 CONECT C10 3 C11 O C9 CONECT O 2 C10 H24 CONECT C9 3 C10 C8 H25 CONECT C8 3 C7 C9 H26 CONECT H1 1 O1 CONECT H2 1 C CONECT H3 1 C CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C6 CONECT H13 1 C13 CONECT H14 1 C13 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C14 CONECT H20 1 C14 CONECT H21 1 C14 CONECT H22 1 C12 CONECT H23 1 C11 CONECT H24 1 O CONECT H25 1 C9 CONECT H26 1 C8 END HET 29J 44 HETNAM 29J 4-[(1R)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl] HETNAM 2 29J phenol FORMUL 29J C16 H25 N1 O2 RESIDUE 29K 63 CONECT C10 3 C02 C09 C11 CONECT C13 3 C12 C14 N21 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H1 CONECT C20 3 C15 C19 H2 CONECT C22 4 N21 C23 H3 H4 CONECT C24 4 C23 C25 H5 H6 CONECT C28 3 N27 C29 C33 CONECT O01 1 C02 CONECT C02 3 C10 O01 N03 CONECT N03 3 C02 C04 H7 CONECT C04 4 N03 C05 C09 H8 CONECT C05 4 C04 C06 H9 H10 CONECT C06 4 C05 C07 C08 H11 CONECT C07 4 C06 H12 H13 H14 CONECT C08 4 C06 H15 H16 H17 CONECT C09 3 C10 C04 C14 CONECT C11 3 C10 C12 C33 CONECT C12 3 C13 C11 N27 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 C17 N21 CONECT C18 3 C17 C19 H18 CONECT C19 3 C20 C18 H19 CONECT N21 3 C13 C22 C16 CONECT C23 4 C22 C24 H20 H21 CONECT C25 4 C24 N26 H22 H23 CONECT N26 3 C25 H24 H25 CONECT N27 3 C28 C12 H27 CONECT C29 3 C28 C30 H28 CONECT C30 3 C29 C31 H29 CONECT C31 3 C30 C32 H30 CONECT C32 3 C31 C33 H31 CONECT C33 3 C28 C11 C32 CONECT H1 1 C17 CONECT H2 1 C20 CONECT H3 1 C22 CONECT H4 1 C22 CONECT H5 1 C24 CONECT H6 1 C24 CONECT H7 1 N03 CONECT H8 1 C04 CONECT H9 1 C05 CONECT H10 1 C05 CONECT H11 1 C06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C07 CONECT H15 1 C08 CONECT H16 1 C08 CONECT H17 1 C08 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 N26 CONECT H25 1 N26 CONECT H27 1 N27 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C31 CONECT H31 1 C32 END HET 29K 63 HETNAM 29K (7S)-12-(4-aminobutyl)-7-(2-methylpropyl)-6,7,12,13-tet HETNAM 2 29K rahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one FORMUL 29K C28 H30 N4 O1 RESIDUE 29L 43 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C23 CONECT C4 3 C3 C5 C21 CONECT C5 3 C4 C6 H3 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 N9 H4 CONECT N9 3 C8 N10 C18 CONECT N10 2 N9 C11 CONECT C11 3 C7 N10 C12 CONECT C12 3 C11 C13 C17 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 N15 H6 CONECT N15 2 C14 C16 CONECT C16 3 N15 C17 H7 CONECT C17 3 C12 C16 H8 CONECT C18 4 N9 C19 H9 H10 CONECT C19 4 C18 O20 H11 H12 CONECT O20 2 C19 H13 CONECT C21 4 C4 C22 H14 H15 CONECT C22 4 C21 C23 H16 H17 CONECT C23 3 C3 C22 N24 CONECT N24 2 C23 O25 CONECT O25 2 N24 H18 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C5 CONECT H4 1 C8 CONECT H5 1 C13 CONECT H6 1 C14 CONECT H7 1 C16 CONECT H8 1 C17 CONECT H9 1 C18 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 O20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 O25 END HET 29L 43 HETNAM 29L 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]- HETNAM 2 29L 3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol FORMUL 29L C19 H18 N4 O2 RESIDUE 29M 68 CONECT C 3 C1 C7 C25 CONECT F 1 C11 CONECT N 3 C3 C4 H1 CONECT O 2 C13 C14 CONECT S 4 O1 N2 O2 C24 CONECT C1 3 C C2 H2 CONECT N1 3 C15 C16 C17 CONECT O1 1 S CONECT C2 3 C1 N2 C3 CONECT N2 3 S C2 H4 CONECT O2 1 S CONECT C3 3 N C2 C6 CONECT C4 3 N C5 C15 CONECT C5 3 C4 C6 C8 CONECT C6 3 C3 C5 C7 CONECT C7 3 C C6 H5 CONECT C8 3 C5 C9 C13 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 F C10 C12 CONECT C12 3 C11 C13 H8 CONECT C13 3 O C8 C12 CONECT C14 4 O H9 H10 H11 CONECT C15 4 N1 C4 H12 H13 CONECT C16 4 N1 H14 H15 H16 CONECT C17 4 N1 C18 H17 H18 CONECT C18 3 C17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT C24 4 S H24 H25 H26 CONECT C25 4 C C26 C27 H27 CONECT C26 4 C25 H28 H29 H30 CONECT C27 4 C25 H31 H32 H33 CONECT H1 1 N CONECT H2 1 C1 CONECT H4 1 N2 CONECT H5 1 C7 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C12 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 C15 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C24 CONECT H26 1 C24 CONECT H27 1 C25 CONECT H28 1 C26 CONECT H29 1 C26 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H32 1 C27 CONECT H33 1 C27 END HET 29M 68 HETNAM 29M N-[2-{[benzyl(methyl)amino]methyl}-3-(4-fluoro-2-methox HETNAM 2 29M yphenyl)-5-(propan-2-yl)-1H-indol-7-yl]methanesulfonami HETNAM 3 29M de FORMUL 29M C28 H32 F1 N3 O3 S1 RESIDUE 29N 39 CONECT N1 3 C2 C6 C7 CONECT C2 4 N1 N3 H1 H2 CONECT N3 3 C2 C4 C13 CONECT C4 4 N3 N5 H3 H4 CONECT N5 3 C4 C6 C10 CONECT C6 4 N1 N5 H5 H6 CONECT C7 3 N1 C8 O9 CONECT C8 4 C7 C16 H7 H8 CONECT O9 1 C7 CONECT C10 3 N5 C11 O12 CONECT C11 4 C10 C19 H9 H10 CONECT O12 1 C10 CONECT C13 3 N3 C14 O15 CONECT C14 4 C13 C25 H11 H12 CONECT O15 1 C13 CONECT C16 4 C8 H13 H14 H15 CONECT C19 4 C11 H16 H17 H18 CONECT C25 4 C14 H19 H20 H21 CONECT H1 1 C2 CONECT H2 1 C2 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C8 CONECT H8 1 C8 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C25 CONECT H20 1 C25 CONECT H21 1 C25 END HET 29N 39 HETSYN 29N 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-o HETSYN 2 29N ne, bound form HETNAM 29N 1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one FORMUL 29N C12 H21 N3 O3 RESIDUE 29O 33 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 N3 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 N2 CONECT C6 3 C1 C5 H3 CONECT N1 3 C1 C8 H4 CONECT N2 3 C5 C7 H5 CONECT C7 3 N2 O2 C10 CONECT C8 3 N1 C9 O1 CONECT C9 4 C8 H6 H7 BR1 CONECT O1 1 C8 CONECT O2 1 C7 CONECT C10 4 C7 H9 H10 BR2 CONECT N3 3 C3 C11 H12 CONECT C11 3 N3 O3 C12 CONECT O3 1 C11 CONECT C12 4 C11 H13 H14 BR3 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 N1 CONECT H5 1 N2 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H12 1 N3 CONECT H13 1 C12 CONECT H14 1 C12 CONECT BR1 1 C9 CONECT BR2 1 C10 CONECT BR3 1 C12 END HET 29O 33 HETNAM 29O N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide) FORMUL 29O C12 H12 Br3 N3 O3 RESIDUE 29P 55 CONECT O4A 1 C9A CONECT C9A 3 O4A O3A C8A CONECT O3A 2 C9A H1 CONECT C8A 4 C9A C7A H2 H3 CONECT C7A 4 C8A C3A H4 H5 CONECT C3A 3 C7A C2A C4A CONECT C2A 3 C3A C5A C1A CONECT C5A 4 C2A C6A H6 H7 CONECT C6A 3 C5A O1A O2A CONECT O1A 2 C6A H8 CONECT O2A 1 C6A CONECT C1A 3 C2A CHA NA CONECT CHA 4 C1A H9 H10 H11 CONECT NA 3 C1A C4A H12 CONECT C4A 3 C3A NA CHB CONECT CHB 4 C4A C1B H13 H14 CONECT C1B 4 CHB C2B NB H15 CONECT C2B 3 C1B C5B C3B CONECT C5B 4 C2B C6B H16 H17 CONECT C6B 3 C5B O1B O2B CONECT O1B 1 C6B CONECT O2B 2 C6B H18 CONECT NB 3 C1B C4B H19 CONECT C4B 3 NB O5B C3B CONECT O5B 1 C4B CONECT C3B 3 C2B C4B C7B CONECT C7B 4 C3B C8B H20 H21 CONECT C8B 4 C7B C9B H22 H23 CONECT C9B 3 C8B O3B O4B CONECT O3B 2 C9B H24 CONECT O4B 1 C9B CONECT H1 1 O3A CONECT H2 1 C8A CONECT H3 1 C8A CONECT H4 1 C7A CONECT H5 1 C7A CONECT H6 1 C5A CONECT H7 1 C5A CONECT H8 1 O1A CONECT H9 1 CHA CONECT H10 1 CHA CONECT H11 1 CHA CONECT H12 1 NA CONECT H13 1 CHB CONECT H14 1 CHB CONECT H15 1 C1B CONECT H16 1 C5B CONECT H17 1 C5B CONECT H18 1 O2B CONECT H19 1 NB CONECT H20 1 C7B CONECT H21 1 C7B CONECT H22 1 C8B CONECT H23 1 C8B CONECT H24 1 O3B END HET 29P 55 HETSYN 29P Dipyrromethanone HETNAM 29P 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-meth HETNAM 2 29P yl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-d HETNAM 3 29P ihydro-1H-pyrrol-3-yl]propanoic acid FORMUL 29P C20 H24 N2 O9 RESIDUE 29Q 33 CONECT CL 1 C13 CONECT C13 3 CL C12 C14 CONECT C12 3 C13 C11 H1 CONECT C11 3 C12 C10 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C10 H4 CONECT C10 3 C11 C15 C CONECT C 4 C10 O C5 N CONECT O 2 C H5 CONECT C5 3 C C6 C4 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 H9 CONECT C4 3 C5 C9 C1 CONECT C1 3 C4 N N1 CONECT N 3 C C1 C3 CONECT C3 4 N C2 H10 H12 CONECT C2 4 C3 N1 H11 H13 CONECT N1 2 C1 C2 CONECT H1 1 C12 CONECT H2 1 C11 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 O CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C3 CONECT H11 1 C2 CONECT H12 1 C3 CONECT H13 1 C2 END HET 29Q 33 HETNAM 29Q (5R)-5-(4-chlorophenyl)-2,5-dihydro-3H-imidazo[2,1-a]is HETNAM 2 29Q oindol-5-ol FORMUL 29Q C16 H13 Cl1 N2 O1 RESIDUE 29R 50 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 C31 HN2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 O6 CONECT O6 1 C6 CONECT N7 3 C5 C8 CM7 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C11 CONECT C11 4 N9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 C15 H14 H14A CONECT C15 3 C14 O16 O17 CONECT O16 1 C15 CONECT O17 2 C15 H17 CONECT C31 4 N2 C32 H31 H31A CONECT C32 4 C31 C33 H32 H32A CONECT C33 4 C32 C34 H33 H33A CONECT C34 4 C33 C35 H34 H34A CONECT C35 3 C34 O36 O37 CONECT O36 1 C35 CONECT O37 2 C35 H37 CONECT CM7 4 N7 HM7 HM7A HM7B CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H31 1 C31 CONECT H31A 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H34 1 C34 CONECT H34A 1 C34 CONECT HM7 1 CM7 CONECT HM7A 1 CM7 CONECT HM7B 1 CM7 CONECT H17 1 O17 CONECT H37 1 O37 END HET 29R 50 HETNAM 29R 2,9-N,N-DI(4-CARBOXYBUTYL)-7-N-METHYLGUANINE FORMUL 29R C16 H24 N5 O5 1+ RESIDUE 29S 69 CONECT CAE 4 CAD NAF H1 H2 CONECT CAD 4 CAE CAC H3 H4 CONECT CAC 4 CAD CAB H5 H6 CONECT CAB 4 CAC CAA H7 H8 CONECT CAA 4 CAB CAG H9 H10 CONECT CAG 4 CAA NAF H11 H12 CONECT NAF 3 CAE CAG CAH CONECT CAH 4 NAF CAI H14 H15 CONECT CAI 4 CAH OAJ H16 H17 CONECT OAJ 2 CAI CAK CONECT CAK 3 OAJ CAL CAP CONECT CAL 3 CAK CAM H18 CONECT CAM 3 CAL CAN H19 CONECT CAP 3 CAK CAO H20 CONECT CAO 3 CAP CAN H21 CONECT CAN 3 CAM CAO CAQ CONECT CAQ 4 CAN NAR H22 H23 CONECT NAR 3 CAQ CAS CAV CONECT CAS 3 NAR CBD CAT CONECT CBD 3 CAS CBE H24 CONECT CBE 3 CBD CBF H25 CONECT CBF 3 CBE OBI CBG CONECT OBI 2 CBF H26 CONECT CBG 3 CBF CAT H27 CONECT CAT 3 CAS CBG CAU CONECT CAU 3 CAT CBH CAV CONECT CBH 4 CAU H28 H29 H30 CONECT CAV 3 NAR CAU CAW CONECT CAW 3 CAV CAX CBB CONECT CAX 3 CAW CAY H31 CONECT CAY 3 CAX CAZ H32 CONECT CAZ 3 CAY OBC CBA CONECT OBC 2 CAZ H33 CONECT CBA 3 CAZ CBB H34 CONECT CBB 3 CAW CBA H35 CONECT H1 1 CAE CONECT H2 1 CAE CONECT H3 1 CAD CONECT H4 1 CAD CONECT H5 1 CAC CONECT H6 1 CAC CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 CAG CONECT H12 1 CAG CONECT H14 1 CAH CONECT H15 1 CAH CONECT H16 1 CAI CONECT H17 1 CAI CONECT H18 1 CAL CONECT H19 1 CAM CONECT H20 1 CAP CONECT H21 1 CAO CONECT H22 1 CAQ CONECT H23 1 CAQ CONECT H24 1 CBD CONECT H25 1 CBE CONECT H26 1 OBI CONECT H27 1 CBG CONECT H28 1 CBH CONECT H29 1 CBH CONECT H30 1 CBH CONECT H31 1 CAX CONECT H32 1 CAY CONECT H33 1 OBC CONECT H34 1 CBA CONECT H35 1 CBB END HET 29S 69 HETSYN 29S 1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl) HETSYN 2 29S -3-methyl-1H-indol-5-ol HETNAM 29S Bazedoxifene FORMUL 29S C30 H34 N2 O3 RESIDUE 29T 45 CONECT C10 3 C14 C0V H1 CONECT C11 3 C14 N0W H2 CONECT C14 3 C10 C11 C16 CONECT C16 2 C14 N19 CONECT C00 3 C01 C05 H3 CONECT C01 3 C00 C02 H4 CONECT C02 3 C01 C03 H5 CONECT C03 3 C02 C04 H6 CONECT C04 3 C03 C05 O0A CONECT C05 3 C00 C04 O0B CONECT O0A 2 C04 C0C CONECT C0C 3 O0A C0V C0Z CONECT C0V 3 C10 C0C N0W CONECT N0W 3 C11 C0V C0X CONECT C0X 3 N0W C0Y H7 CONECT C0Y 3 C0X C0Z H8 CONECT C0Z 3 C0C C0Y H9 CONECT N19 1 C16 CONECT O0B 2 C05 C0D CONECT C0D 4 O0B C0E H10 H11 CONECT C0E 4 C0D N0H H12 H13 CONECT N0H 3 C0E C0K C0P CONECT C0K 3 N0H N0M O0Q CONECT N0M 3 C0K C0N H14 CONECT C0N 3 N0M C0O O0S CONECT C0O 3 C0N C0P H15 CONECT C0P 3 N0H C0O H16 CONECT O0Q 1 C0K CONECT O0S 1 C0N CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C00 CONECT H4 1 C01 CONECT H5 1 C02 CONECT H6 1 C03 CONECT H7 1 C0X CONECT H8 1 C0Y CONECT H9 1 C0Z CONECT H10 1 C0D CONECT H11 1 C0D CONECT H12 1 C0E CONECT H13 1 C0E CONECT H14 1 N0M CONECT H15 1 C0O CONECT H16 1 C0P END HET 29T 45 HETNAM 29T 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy HETNAM 2 29T ]phenoxy}indolizine-2-carbonitrile FORMUL 29T C21 H16 N4 O4 RESIDUE 29U 49 CONECT N13 3 C5 HN13 HN1A CONECT C5 4 N13 C14 C33 H5 CONECT C14 3 C5 O32 N1 CONECT O32 1 C14 CONECT C33 4 C5 C48 H33 H33A CONECT C48 4 C33 H48 H48A H48B CONECT N1 3 C14 C1 C4 CONECT C1 4 N1 C7 C2 H1 CONECT C7 3 C1 O22 N23 CONECT O22 1 C7 CONECT C2 4 C1 C3 H2 H2A CONECT C3 4 C2 C4 H3 H3A CONECT C4 4 N1 C3 H4 H4A CONECT N23 3 C7 C24 HN23 CONECT C24 4 N23 C25 H24 H24A CONECT C25 3 C24 C30 C26 CONECT C30 3 C25 C29 H30 CONECT C29 3 C30 C28 H29 CONECT C28 3 C29 C21 C27 CONECT C21 3 C28 N46 N47 CONECT N46 2 C21 HN46 CONECT N47 3 C21 HN47 HN4A CONECT C27 3 C28 C26 H27 CONECT C26 3 C25 C27 H26 CONECT HN13 1 N13 CONECT HN1A 1 N13 CONECT H5 1 C5 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H48 1 C48 CONECT H48A 1 C48 CONECT H48B 1 C48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HN23 1 N23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H30 1 C30 CONECT H29 1 C29 CONECT HN46 1 N46 CONECT HN47 1 N47 CONECT HN4A 1 N47 CONECT H27 1 C27 CONECT H26 1 C26 END HET 29U 49 HETNAM 29U 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-pr HETNAM 2 29U olinamide FORMUL 29U C17 H25 N5 O2 RESIDUE 29V 49 CONECT C4' 4 C18 H1 H2 H3 CONECT C1' 4 C2' C18 H4 H5 CONECT C2' 4 C1' C7 H6 H7 CONECT C8 3 C7 C9 H8 CONECT C5 3 C6 C4 C18 CONECT C6 3 C5 C1 C7 CONECT C4 3 C5 C3 H9 CONECT C2 3 C3 C1 H10 CONECT C18 4 C4' C1' C5 H11 CONECT C3 3 C4 C2 H12 CONECT C1 3 C6 C2 H13 CONECT C7 3 C2' C8 C6 CONECT C9 3 C8 C19 C10 CONECT C19 4 C9 H14 H15 H16 CONECT C10 3 C9 C11 H17 CONECT C11 4 C10 C12 H18 H19 CONECT C12 3 C11 C13 H20 CONECT C13 3 C12 C20 C14 CONECT C20 4 C13 H21 H22 H23 CONECT C14 4 C13 C15 H24 H25 CONECT C15 3 C14 O1 O2 CONECT O1 1 C15 CONECT O2 2 C15 H26 CONECT H1 1 C4' CONECT H2 1 C4' CONECT H3 1 C4' CONECT H4 1 C1' CONECT H5 1 C1' CONECT H6 1 C2' CONECT H7 1 C2' CONECT H8 1 C8 CONECT H9 1 C4 CONECT H10 1 C2 CONECT H11 1 C18 CONECT H12 1 C3 CONECT H13 1 C1 CONECT H14 1 C19 CONECT H15 1 C19 CONECT H16 1 C19 CONECT H17 1 C10 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C12 CONECT H21 1 C20 CONECT H22 1 C20 CONECT H23 1 C20 CONECT H24 1 C14 CONECT H25 1 C14 CONECT H26 1 O2 END HET 29V 49 HETNAM 29V (3E,6Z,8E)-3,7-dimethyl-8-[(4S)-4-methyl-3,4-dihydronap HETNAM 2 29V hthalen-1(2H)-ylidene]octa-3,6-dienoic acid FORMUL 29V C21 H26 O2 RESIDUE 29W 46 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CAZ CAX CONECT CAZ 3 N CAM CAY CONECT CAM 3 CAZ CAL H4 CONECT CAL 3 CAM CAV H5 CONECT CAV 3 CAL OAR CAN CONECT OAR 2 CAV CAA CONECT CAA 4 OAR H6 H7 H8 CONECT CAN 3 CAV CAY H9 CONECT CAY 3 CAZ CAN CAO CONECT CAO 3 CAY CAX H10 CONECT CAX 3 N CAO CAT CONECT CAT 3 CAX OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT SBB H11 CONECT SBB 4 NAQ OAE OAF CAW CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT CAW 3 SBB CAJ CAK CONECT CAJ 3 CAW CAH H12 CONECT CAH 3 CAJ CAU H13 CONECT CAU 3 CAH CAB CAI CONECT CAB 4 CAU H14 H15 H16 CONECT CAI 3 CAU CAK H17 CONECT CAK 3 CAW CAI H18 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 NAQ CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAB CONECT H15 1 CAB CONECT H16 1 CAB CONECT H17 1 CAI CONECT H18 1 CAK END HET 29W 46 HETSYN 29W 2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC AC HETSYN 2 29W ID HETNAM 29W (5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-i HETNAM 2 29W ndol-1-yl)acetic acid FORMUL 29W C19 H18 N2 O6 S1 RESIDUE 29X 44 CONECT F21 1 C4 CONECT C4 3 F21 C5 C3 CONECT C5 3 C4 C6 H1 CONECT C6 3 C5 C1 H2 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H4 CONECT C1 3 C6 C2 C7 CONECT C7 4 C1 C8 C12 H5 CONECT C8 4 C7 C9 H6 H7 CONECT C9 4 C8 N10 H8 H9 CONECT N10 3 C9 C11 H10 CONECT C11 4 N10 C12 H12 H13 CONECT C12 4 C7 C11 C13 H14 CONECT C13 4 C12 O14 H15 H16 CONECT O14 2 C13 C15 CONECT C15 3 O14 C16 C20 CONECT C16 3 C15 C17 H17 CONECT C20 3 C15 C19 H18 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C22 C17 CONECT C22 3 C18 O25 N23 CONECT O25 1 C22 CONECT C17 3 C16 C18 C24 CONECT C24 3 C17 N23 H20 CONECT N23 2 C22 C24 CONECT H1 1 C5 CONECT H2 1 C6 CONECT H3 1 C3 CONECT H4 1 C2 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C16 CONECT H18 1 C20 CONECT H19 1 C19 CONECT H20 1 C24 END HET 29X 44 HETNAM 29X 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1 HETNAM 2 29X H-isoindol-1-one FORMUL 29X C20 H19 F1 N2 O2 RESIDUE 29Y 53 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H13 CONECT C10 3 C5 C9 H14 CONECT C11 4 C8 C13 C14 H12 CONECT C13 4 C11 C14 H16 H17 CONECT C14 4 C11 C13 C16 H15 CONECT C16 3 C14 O17 N18 CONECT O17 1 C16 CONECT N18 3 C16 C19 H18 CONECT C19 3 N18 N20 S27 CONECT N20 2 C19 C21 CONECT C21 3 N20 C22 C26 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 H20 CONECT C24 3 C23 C25 C28 CONECT C25 3 C24 C26 H21 CONECT C26 3 C21 C25 S27 CONECT S27 2 C19 C26 CONECT C28 3 C24 C29 C33 CONECT C29 3 C28 N30 H22 CONECT N30 3 C29 N32 H31 CONECT N32 2 N30 C33 CONECT C33 3 C28 N32 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H13 1 C9 CONECT H14 1 C10 CONECT H12 1 C11 CONECT H16 1 C13 CONECT H17 1 C13 CONECT H15 1 C14 CONECT H18 1 N18 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 C25 CONECT H22 1 C29 CONECT H31 1 N30 CONECT H23 1 C33 END HET 29Y 53 HETNAM 29Y (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-py HETNAM 2 29Y razol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxami HETNAM 3 29Y de FORMUL 29Y C23 H23 N5 O1 S1 RESIDUE 29Z 55 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 C4 CONECT C3 4 N2 H5 H6 H7 CONECT C4 4 N2 C5 H8 H9 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C5 C9 H13 CONECT C11 4 C8 C12 C13 H14 CONECT C12 4 C11 C13 H15 H16 CONECT C13 4 C11 C12 C14 H17 CONECT C14 3 C13 O15 N16 CONECT O15 1 C14 CONECT N16 3 C14 C17 H18 CONECT C17 3 N16 N18 S25 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 C21 H19 CONECT C21 3 C20 C22 H20 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 C24 H21 CONECT C24 3 C19 C23 S25 CONECT S25 2 C17 C24 CONECT C26 3 C22 C27 C31 CONECT C27 3 C26 C28 H22 CONECT C28 3 C27 C29 H23 CONECT C29 3 C28 N30 H24 CONECT N30 2 C29 C31 CONECT C31 3 C26 N30 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C12 CONECT H17 1 C13 CONECT H18 1 N16 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C23 CONECT H22 1 C27 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C31 END HET 29Z 55 HETNAM 29Z (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyrid HETNAM 2 29Z in-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide FORMUL 29Z C25 H24 N4 O1 S1 RESIDUE 2A0 42 CONECT N 3 C1 H H2 CONECT C1 4 N C2 C3 H1 CONECT C2 4 C1 N2 H3 H4 CONECT C3 4 C1 C4 H5 H6 CONECT C4 4 C3 C5 H7 H8 CONECT C5 4 C4 C6 H9 H10 CONECT C6 4 C5 H11 H12 H13 CONECT N2 3 C2 C7 H14 CONECT C7 4 N2 C C9 H15 CONECT C 3 C7 O OXT CONECT O 1 C CONECT C9 4 C7 C10 H16 H17 CONECT C10 4 C9 C11 H18 H19 CONECT C11 4 C10 C12 H20 H21 CONECT C12 4 C11 H22 H23 H24 CONECT OXT 2 C HXT CONECT H 1 N CONECT H1 1 C1 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C5 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C6 CONECT H13 1 C6 CONECT H14 1 N2 CONECT H15 1 C7 CONECT H16 1 C9 CONECT H17 1 C9 CONECT H18 1 C10 CONECT H19 1 C10 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H22 1 C12 CONECT H23 1 C12 CONECT H24 1 C12 CONECT HXT 1 OXT CONECT H2 1 N END HET 2A0 42 HETNAM 2A0 N-[(2S)-2-aminohexyl]-L-norleucine FORMUL 2A0 C12 H26 N2 O2 RESIDUE 2A1 14 CONECT C 4 O CA H1 H1A CONECT N 3 CA H H2 CONECT O 2 C HO1 CONECT CA 4 C N C3 HA CONECT C3 4 CA H3 H3A H3B CONECT H1 1 C CONECT H1A 1 C CONECT H 1 N CONECT H2 1 N CONECT HO1 1 O CONECT HA 1 CA CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 2A1 14 HETNAM 2A1 (2S)-2-aminopropan-1-ol FORMUL 2A1 C3 H9 N O RESIDUE 2A2 38 CONECT C1 4 SD C15 H1 H1A CONECT SD 2 C1 HSD CONECT C15 4 C1 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 3 C16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C20 C24 CONECT C20 4 N19 C21 H20 H20A CONECT C21 4 C20 N22 H21 H21A CONECT N22 3 C21 C23 C25 CONECT C23 4 N22 C24 H23 H23A CONECT C24 4 N19 C23 H24 H24A CONECT C25 3 N22 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 CL99 CONECT C30 3 C25 C29 H30 CONECT CL99 1 C29 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HSD 1 SD CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 END HET 2A2 38 HETNAM 2A2 4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thio HETNAM 2 2A2 l FORMUL 2A2 C14 H19 Cl N2 O S RESIDUE 2A3 14 CONECT C1 4 O1 C2 H1 H1A CONECT N1 3 C2 HN1 HN1A CONECT O1 2 C1 HO1 CONECT C2 4 C1 N1 C3 H2 CONECT C3 4 C2 H3 H3A H3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HN1 1 N1 CONECT HN1A 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 END HET 2A3 14 HETNAM 2A3 (2R)-2-aminopropan-1-ol FORMUL 2A3 C3 H9 N1 O1 RESIDUE 2A4 120 CONECT O8 1 C36 CONECT C36 3 O8 N5 C34 CONECT N5 3 C36 C41 C37 CONECT C41 4 N5 C40 H1 H2 CONECT C40 4 C41 C39 H3 H4 CONECT C39 4 C40 C42 C38 H5 CONECT C42 3 C39 C47 C43 CONECT C47 3 C42 C46 H6 CONECT C46 3 C47 C48 C45 CONECT C48 4 C46 N6 H7 H8 CONECT N6 3 C48 H9 H10 CONECT C45 3 C46 C44 H12 CONECT C44 3 C45 C43 H13 CONECT C43 3 C42 C44 H14 CONECT C38 4 C39 C37 H15 H16 CONECT C37 4 N5 C38 H17 H18 CONECT C34 3 C36 C33 C35 CONECT C33 3 C34 C32 H19 CONECT C32 3 C33 C31 H20 CONECT C31 3 C32 C30 H21 CONECT C35 3 C34 C30 H22 CONECT C30 3 C31 C35 N4 CONECT N4 3 C30 C29 H23 CONECT C29 3 N4 O7 C1 CONECT O7 1 C29 CONECT C1 4 C29 O6 C2 O3 CONECT O6 2 C1 H24 CONECT C2 4 C1 C28 C3 O1 CONECT C28 4 C2 H25 H26 H27 CONECT C3 4 C2 H28 H29 H30 CONECT O3 2 C1 C4 CONECT C4 4 O3 O1 C5 C8 CONECT O1 2 C2 C4 CONECT C5 4 C4 C7 O2 C6 CONECT C7 4 C5 H31 H32 H33 CONECT O2 2 C5 H34 CONECT C6 4 C5 H35 H36 H37 CONECT C8 3 C4 O4 N1 CONECT O4 1 C8 CONECT N1 3 C8 C9 H38 CONECT C9 3 N1 C14 C10 CONECT C14 3 C9 C13 H39 CONECT C13 3 C14 C12 C15 CONECT C12 3 C13 C11 H40 CONECT C11 3 C12 C10 H41 CONECT C10 3 C9 C11 H42 CONECT C15 3 C13 O5 N2 CONECT O5 1 C15 CONECT N2 3 C15 C20 C16 CONECT C20 4 N2 C19 H43 H44 CONECT C19 4 C20 C18 H45 H46 CONECT C18 4 C19 C17 C21 H47 CONECT C17 4 C18 C16 H48 H49 CONECT C16 4 N2 C17 H50 H51 CONECT C21 3 C18 C26 C22 CONECT C26 3 C21 C25 H52 CONECT C25 3 C26 C27 C24 CONECT C27 4 C25 N3 H53 H54 CONECT N3 3 C27 H55 H56 CONECT C24 3 C25 C23 H58 CONECT C23 3 C24 C22 H59 CONECT C22 3 C21 C23 H60 CONECT H1 1 C41 CONECT H2 1 C41 CONECT H3 1 C40 CONECT H4 1 C40 CONECT H5 1 C39 CONECT H6 1 C47 CONECT H7 1 C48 CONECT H8 1 C48 CONECT H9 1 N6 CONECT H10 1 N6 CONECT H12 1 C45 CONECT H13 1 C44 CONECT H14 1 C43 CONECT H15 1 C38 CONECT H16 1 C38 CONECT H17 1 C37 CONECT H18 1 C37 CONECT H19 1 C33 CONECT H20 1 C32 CONECT H21 1 C31 CONECT H22 1 C35 CONECT H23 1 N4 CONECT H24 1 O6 CONECT H25 1 C28 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H28 1 C3 CONECT H29 1 C3 CONECT H30 1 C3 CONECT H31 1 C7 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 O2 CONECT H35 1 C6 CONECT H36 1 C6 CONECT H37 1 C6 CONECT H38 1 N1 CONECT H39 1 C14 CONECT H40 1 C12 CONECT H41 1 C11 CONECT H42 1 C10 CONECT H43 1 C20 CONECT H44 1 C20 CONECT H45 1 C19 CONECT H46 1 C19 CONECT H47 1 C18 CONECT H48 1 C17 CONECT H49 1 C17 CONECT H50 1 C16 CONECT H51 1 C16 CONECT H52 1 C26 CONECT H53 1 C27 CONECT H54 1 C27 CONECT H55 1 N3 CONECT H56 1 N3 CONECT H58 1 C24 CONECT H59 1 C23 CONECT H60 1 C22 END HET 2A4 120 HETNAM 2A4 (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin HETNAM 2 2A4 -1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-y HETNAM 3 2A4 l)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide FORMUL 2A4 C48 H58 N6 O8 RESIDUE 2A5 48 CONECT O2A 2 PA HO2A CONECT PA 4 O2A O1A O3A O5' CONECT O1A 1 PA CONECT O3A 2 PA PB CONECT PB 4 O3A O2B O1B O3B CONECT O2B 2 PB HO2B CONECT O1B 2 PB HO1B CONECT O3B 1 PB CONECT O5' 2 PA C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' C2' N9 H1' CONECT C2' 4 C1' C01 C3' H2' CONECT C01 4 C2' C02 H01 H01A CONECT C02 4 C01 O01 H02 H02A CONECT O01 2 C02 HO01 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C4 C2 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO1B 1 O1B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT H01 1 C01 CONECT H01A 1 C01 CONECT H02 1 C02 CONECT H02A 1 C02 CONECT HO01 1 O01 CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 END HET 2A5 48 HETNAM 2A5 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen d HETNAM 2 2A5 iphosphate) FORMUL 2A5 C12 H19 N5 O10 P2 RESIDUE 2A6 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 H101 H102 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 C16 H151 H152 CONECT C16 4 C11 C15 H161 H162 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C17 H22 CONECT N1 2 C2 C6 CONECT C6 3 N1 O6 C5 CONECT O6 2 C10 C6 CONECT C5 3 C6 N7 C4 CONECT N7 3 C8 C5 H7 CONECT N9 2 C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C2 C4 CONECT N2 3 C2 C17 H2 CONECT C17 3 C22 N2 C18 CONECT C18 3 C19 C17 H18 CONECT H8 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H7 1 N7 CONECT H2 1 N2 CONECT H18 1 C18 END HET 2A6 45 HETNAM 2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE FORMUL 2A6 C18 H21 N5 O1 RESIDUE 2A7 18 CONECT C7 4 O3 H71C H72C H73C CONECT O3 2 C7 C6 CONECT C6 3 O3 C5 C4 CONECT C5 3 C6 C3 H5 CONECT C3 3 C5 O1 C1 CONECT O1 2 C3 H1 CONECT C1 3 C3 C2 HA CONECT C2 3 C1 C4 O8 CONECT C4 3 C6 C2 H4 CONECT O8 2 C2 H8 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 O1 CONECT HA 1 C1 CONECT H8 1 O8 END HET 2A7 18 HETNAM 2A7 5-METHOXY-BENZENE-1,3-DIOL FORMUL 2A7 C7 H8 O3 RESIDUE 2A8 42 CONECT NAA 3 CAR HAA1 HAA2 CONECT OAB 1 CAQ CONECT CAC 3 CAD CAE HAC CONECT CAD 3 CAC CAI HAD CONECT CAE 3 CAC CAJ HAE CONECT CAF 3 CAG CAH HAF CONECT CAG 3 CAF CAM HAG CONECT CAH 3 CAF CAR HAH CONECT CAI 3 CAD CA0 CAT CONECT CAJ 3 CAE CAT HAJ CONECT CAK 3 CAN CAS HAK CONECT CAL 3 CAO CAS HAL CONECT CAM 3 CAG CAV HAM CONECT CAN 3 CAK CA1 CAU CONECT CAO 3 CAL CAU HAO CONECT CA0 4 CAI CA1 HA01 HA02 CONECT NAP 3 CAS CAV HAP CONECT CAQ 3 OAB CAT CAU CONECT CA1 4 CAN CA0 HA11 HA12 CONECT CAR 3 NAA CAH CAV CONECT CAS 3 CAK CAL NAP CONECT CAT 3 CAI CAJ CAQ CONECT CAU 3 CAN CAO CAQ CONECT CAV 3 CAM NAP CAR CONECT HAA1 1 NAA CONECT HAA2 1 NAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAJ 1 CAJ CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAM 1 CAM CONECT HA01 1 CA0 CONECT HA02 1 CA0 CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAO 1 CAO CONECT HA11 1 CA1 CONECT HA12 1 CA1 CONECT HAP 1 NAP END HET 2A8 42 HETNAM 2A8 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE FORMUL 2A8 C21 H18 N2 O1 RESIDUE 2A9 21 CONECT O7 2 C11 H7 CONECT C11 4 O7 C6 H111 H112 CONECT C6 3 C11 C1 C5 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 O8 CONECT C3 3 C2 C4 O6 CONECT O8 2 C2 H8 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT O6 2 C3 C10 CONECT C10 4 O6 H101 H102 H103 CONECT H7 1 O7 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H8 1 O8 CONECT H4 1 C4 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 END HET 2A9 21 HETNAM 2A9 5-(HYDROXYMETHYL)-2-METHOXYPHENOL FORMUL 2A9 C8 H10 O3 RESIDUE 2AA 75 CONECT C13 4 N5 H131 H132 H133 CONECT N5 3 C13 C12 C11 CONECT C12 4 N5 H121 H122 H123 CONECT C11 3 N5 C10 C6' CONECT C10 3 C11 C9' H10 CONECT C9' 3 C10 C8' H9' CONECT C8' 3 C9' C7' H8' CONECT C7' 3 C8' C6' C2' CONECT C6' 3 C11 C7' C5' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C7' C3' S1 CONECT S1 4 C2' O3' O4' N4 CONECT O3' 1 S1 CONECT O4' 1 S1 CONECT N4 3 S1 C1' HN4 CONECT C1' 4 N4 C9 H1'1 H1'2 CONECT C9 4 C1' O2' H91 H92 CONECT O2' 2 C9 P2 CONECT P2 4 O2' O1' O9 O8 CONECT O1' 1 P2 CONECT O9 2 P2 HO9 CONECT O8 2 P2 P1 CONECT P1 4 O8 O7 O6 O5 CONECT O7 1 P1 CONECT O6 2 P1 HO6 CONECT O5 2 P1 C14 CONECT C14 4 O5 C8 H141 H142 CONECT C8 4 C14 O2 C7 H8 CONECT O2 2 C8 C5 CONECT C7 4 C8 O4 C6 H7 CONECT O4 2 C7 HO4 CONECT C6 4 C7 O3 C5 H6 CONECT O3 2 C6 HO3 CONECT C5 4 O2 C6 N3 H5 CONECT N3 3 C5 C4 C1 CONECT C4 3 N3 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N2 N1 CONECT N2 3 C2 HN21 HN22 CONECT N1 2 C2 C1 CONECT C1 3 N3 N1 O1 CONECT O1 1 C1 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H10 1 C10 CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HN4 1 N4 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H91 1 C9 CONECT H92 1 C9 CONECT HO9 1 O9 CONECT HO6 1 O6 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H8 1 C8 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT HO3 1 O3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2AA 75 HETNAM 2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONY HETNAM 2 2AA L}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT FORMUL 2AA C23 H31 N5 O13 P2 S1 RESIDUE 2AB 23 CONECT C1 4 C2 N9 H11 H12A CONECT C2 4 C1 C3 H21 H22 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 S10 C7 CONECT N9 3 C1 HN91 HN92 CONECT S10 3 C6 O12 O11 CONECT O12 2 S10 H12 CONECT O11 1 S10 CONECT C7 3 C6 C8 H7 CONECT C8 3 C3 C7 H8 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN91 1 N9 CONECT HN92 1 N9 CONECT H12 1 O12 CONECT H7 1 C7 CONECT H8 1 C8 END HET 2AB 23 HETNAM 2AB 4-(2-AMINOETHYL)BENZENESULFONIC ACID FORMUL 2AB C8 H11 N1 O2 S1 RESIDUE 2AC 18 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C8 CONECT C6 3 C1 C5 H6 CONECT C8 4 C5 H81 H82 H83 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 END HET 2AC 18 HETNAM 2AC 2-AMINO-P-CRESOL FORMUL 2AC C7 H9 N1 O1 RESIDUE 2AD 33 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HA CONECT C2' 4 C3' C1' N H2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 H6N1 H6N2 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT N 3 C2' HN1 HN2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HA 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H6N1 1 N6 CONECT H6N2 1 N6 CONECT H2 1 C2 CONECT HN1 1 N CONECT HN2 1 N END HET 2AD 33 HETNAM 2AD 2'-AMINO-2'-DEOXYADENOSINE FORMUL 2AD C10 H14 N6 O3 RESIDUE 2AE 18 CONECT C1 3 C6 C2 C CONECT C6 3 C1 C5 N2 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C 3 C1 O1 N CONECT O1 1 C CONECT N 3 C HN1 HN2 CONECT N2 3 C6 H21N H22N CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H21N 1 N2 CONECT H22N 1 N2 CONECT HN1 1 N CONECT HN2 1 N END HET 2AE 18 HETNAM 2AE 2-AMINO-BENZAMIDE FORMUL 2AE C7 H8 N2 O1 RESIDUE 2AF 15 CONECT N 3 C1 HN1 HN2 CONECT O 2 C2 HO CONECT C1 3 N C2 C6 CONECT C2 3 O C1 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HN1 1 N CONECT HN2 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2AF 15 HETNAM 2AF 2-AMINOPHENOL FORMUL 2AF C6 H7 N1 O1 RESIDUE 2AG 17 CONECT C1A 3 C1E H1A H1AA CONECT C1E 3 C1A CB H1E CONECT CB 4 C1E CA HB2 HB3 CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT N 3 CA H H2 CONECT H1A 1 C1A CONECT H1AA 1 C1A CONECT H1E 1 C1E CONECT HB2 1 CB CONECT HB3 1 CB CONECT HA 1 CA CONECT HXT 1 OXT CONECT H 1 N CONECT H2 1 N END HET 2AG 17 HETSYN 2AG L-allylglycine HETNAM 2AG (2S)-2-aminopent-4-enoic acid FORMUL 2AG C5 H9 N O2 RESIDUE 2AH 95 CONECT C1 4 C2 C24 O36 C41 CONECT C2 3 C1 O3 N4 CONECT O3 1 C2 CONECT N4 3 C2 C5 H4 CONECT C5 4 N4 C6 C13 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 C12 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 H241 H242 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C25 C29 H30 CONECT O36 2 C1 H36 CONECT C41 4 C1 N42 H411 H412 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 H441 H442 CONECT C45 3 N43 O46 C47 CONECT O46 1 C45 CONECT C47 4 C45 C48 N51 H47 CONECT C48 4 C47 C49 C50 C92 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 H501 H502 H503 CONECT N51 3 C47 C54 H51 CONECT C54 3 N51 O55 O56 CONECT O55 1 C54 CONECT O56 2 C54 C91 CONECT C78 3 C44 C79 C82 CONECT C79 3 C78 C80 H79 CONECT C80 3 C79 C81 H80 CONECT C81 3 C80 C83 C96 CONECT C82 3 C78 C83 H82 CONECT C83 3 C81 C82 H83 CONECT C91 4 O56 H911 H912 H913 CONECT C92 4 C48 H921 H922 H923 CONECT C93 3 C94 C98 H93 CONECT C94 3 C93 C95 H94 CONECT C95 3 C94 C96 H95 CONECT C96 3 C81 C95 N97 CONECT N97 2 C96 C98 CONECT C98 3 C93 N97 H98 CONECT H4 1 N4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H14 1 O14 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H36 1 O36 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H43 1 N43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H47 1 C47 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H51 1 N51 CONECT H79 1 C79 CONECT H80 1 C80 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H911 1 C91 CONECT H912 1 C91 CONECT H913 1 C91 CONECT H921 1 C92 CONECT H922 1 C92 CONECT H923 1 C92 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H95 1 C95 CONECT H98 1 C98 END HET 2AH 95 HETNAM 2AH {(1S)-1-[N'-[(2S)-2-HYDROXY-2-((1S,2R)-2-HYDROXY-INDAN- HETNAM 2 2AH 1-YLCARBAMOYL)-3-PHENYL-PROPYL]-N'-[4-(PYRIDINE-2-YL)-B HETNAM 3 2AH ENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}-CARBAMIC HETNAM 4 2AH ACID METHYL ESTER FORMUL 2AH C39 H45 N5 O6 RESIDUE 2AI 11 CONECT CG 3 CD2 ND1 HG CONECT CD2 3 CG NE2 HD2 CONECT NE2 2 CD2 CE1 CONECT CE1 3 NE2 ND1 NT CONECT ND1 3 CG CE1 HND1 CONECT NT 3 CE1 HNT HNTA CONECT HG 1 CG CONECT HD2 1 CD2 CONECT HND1 1 ND1 CONECT HNT 1 NT CONECT HNTA 1 NT END HET 2AI 11 HETNAM 2AI 1H-imidazol-2-amine FORMUL 2AI C3 H5 N3 RESIDUE 2AJ 111 CONECT O4 1 C35 CONECT C35 3 O4 N2 C32 CONECT N2 3 C35 C40 C36 CONECT C40 4 N2 C39 H1 H2 CONECT C39 4 C40 C38 H3 H4 CONECT C38 4 C39 C41 C37 H5 CONECT C41 3 C38 C47 C42 CONECT C47 3 C41 C45 H6 CONECT C45 3 C47 C46 C44 CONECT C46 4 C45 N3 H7 H8 CONECT N3 3 C46 H9 H10 CONECT C44 3 C45 C43 H12 CONECT C43 3 C44 C42 H13 CONECT C42 3 C41 C43 H14 CONECT C37 4 C38 C36 H15 H16 CONECT C36 4 N2 C37 H17 H18 CONECT C32 3 C35 C31 C33 CONECT C31 3 C32 C30 H19 CONECT C30 3 C31 C29 H20 CONECT C33 3 C32 C34 H21 CONECT C34 3 C33 C29 C27 CONECT C29 3 C30 C34 O3 CONECT O3 2 C29 C28 CONECT C28 3 O3 C27 H22 CONECT C27 3 C34 C28 SI1 CONECT SI1 4 C27 C1 C2 O CONECT C1 4 SI1 H23 H24 H25 CONECT C2 4 SI1 H26 H27 H28 CONECT O 2 SI1 SI3 CONECT SI3 4 O C4 C5 C6 CONECT C4 4 SI3 H29 H30 H31 CONECT C5 4 SI3 H32 H33 H34 CONECT C6 3 SI3 C13 C7 CONECT C13 3 C6 C8 C12 CONECT C8 3 C13 O1 C9 CONECT O1 2 C8 C7 CONECT C7 3 C6 O1 H35 CONECT C12 3 C13 C11 H36 CONECT C11 3 C12 C10 C14 CONECT C10 3 C11 C9 H37 CONECT C9 3 C8 C10 H38 CONECT C14 3 C11 O2 N CONECT O2 1 C14 CONECT N 3 C14 C19 C15 CONECT C19 4 N C18 H39 H40 CONECT C18 4 C19 C17 H41 H42 CONECT C17 4 C18 C16 C20 H43 CONECT C16 4 C17 C15 H44 H45 CONECT C15 4 N C16 H46 H47 CONECT C20 3 C17 C26 C21 CONECT C26 3 C20 C24 H48 CONECT C24 3 C26 C25 C23 CONECT C25 4 C24 N1 H49 H50 CONECT N1 3 C25 H51 H52 CONECT C23 3 C24 C22 H54 CONECT C22 3 C23 C21 H55 CONECT C21 3 C20 C22 H56 CONECT H1 1 C40 CONECT H2 1 C40 CONECT H3 1 C39 CONECT H4 1 C39 CONECT H5 1 C38 CONECT H6 1 C47 CONECT H7 1 C46 CONECT H8 1 C46 CONECT H9 1 N3 CONECT H10 1 N3 CONECT H12 1 C44 CONECT H13 1 C43 CONECT H14 1 C42 CONECT H15 1 C37 CONECT H16 1 C37 CONECT H17 1 C36 CONECT H18 1 C36 CONECT H19 1 C31 CONECT H20 1 C30 CONECT H21 1 C33 CONECT H22 1 C28 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C2 CONECT H27 1 C2 CONECT H28 1 C2 CONECT H29 1 C4 CONECT H30 1 C4 CONECT H31 1 C4 CONECT H32 1 C5 CONECT H33 1 C5 CONECT H34 1 C5 CONECT H35 1 C7 CONECT H36 1 C12 CONECT H37 1 C10 CONECT H38 1 C9 CONECT H39 1 C19 CONECT H40 1 C19 CONECT H41 1 C18 CONECT H42 1 C18 CONECT H43 1 C17 CONECT H44 1 C16 CONECT H45 1 C16 CONECT H46 1 C15 CONECT H47 1 C15 CONECT H48 1 C26 CONECT H49 1 C25 CONECT H50 1 C25 CONECT H51 1 N1 CONECT H52 1 N1 CONECT H54 1 C23 CONECT H55 1 C22 CONECT H56 1 C21 END HET 2AJ 111 HETNAM 2AJ [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofura HETNAM 2 2AJ n-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl HETNAM 3 2AJ }methanone) FORMUL 2AJ C46 H54 N4 O5 Si2 RESIDUE 2AK 19 CONECT BR1 1 C5 CONECT C5 3 BR1 C4 C6 CONECT C4 3 C5 C3 H1 CONECT C3 3 C4 C12 C2 CONECT C12 4 C3 H2 H3 H4 CONECT C2 3 C3 C1 H5 CONECT C6 3 C5 N7 C1 CONECT N7 3 C6 C8 H6 CONECT C8 3 N7 O11 C9 CONECT O11 1 C8 CONECT C9 3 C8 C1 O10 CONECT C1 3 C2 C6 C9 CONECT O10 1 C9 CONECT H1 1 C4 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 C2 CONECT H6 1 N7 END HET 2AK 19 HETNAM 2AK 7-bromo-5-methyl-1H-indole-2,3-dione FORMUL 2AK C9 H6 Br1 N1 O2 RESIDUE 2AL 15 CONECT C4 3 C5 N9 N3 CONECT C5 3 C4 O5 N7 CONECT O5 1 C5 CONECT N7 3 C5 C8 HN7 CONECT C8 3 N7 O8 N9 CONECT O8 1 C8 CONECT N9 2 C4 C8 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N1 O2 CONECT N1 3 C2 HN11 HN12 CONECT O2 1 C2 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT HN11 1 N1 CONECT HN12 1 N1 END HET 2AL 15 HETSYN 2AL ALLANTOIN HETNAM 2AL 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA FORMUL 2AL C4 H4 N4 O3 RESIDUE 2AM 37 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' HO5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT HO5' 1 O5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2AM 37 HETNAM 2AM ADENOSINE-2'-MONOPHOSPHATE FORMUL 2AM C10 H14 N5 O7 P1 RESIDUE 2AN 34 CONECT C1 3 C2 N C10 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT N 3 C1 C11 HN CONECT S 4 C9 O1 O2 O3 CONECT C9 3 C8 S C10 CONECT C10 3 C1 C5 C9 CONECT C11 3 N C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O1 1 S CONECT O2 1 S CONECT O3 2 S HO3 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HN 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO3 1 O3 END HET 2AN 34 HETNAM 2AN 8-ANILINO-1-NAPHTHALENE SULFONATE FORMUL 2AN C16 H13 N1 O3 S1 RESIDUE 2AO 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HCA CONECT C 4 CA OXT HC1 HC2 CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HCA 1 CA CONECT HC1 1 C CONECT HC2 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET 2AO 23 HETNAM 2AO (2S)-2-AMINOHEXAN-1-OL FORMUL 2AO C6 H15 N1 O1 RESIDUE 2AP 14 CONECT N1 3 C2 C6 HN1 CONECT C2 3 N1 C3 N CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N 3 C2 HN1A HN2 CONECT HN1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1A 1 N CONECT HN2 1 N END HET 2AP 14 HETNAM 2AP 2-AMINOPYRIDINE FORMUL 2AP C5 H7 N2 1+ RESIDUE 2AQ 19 CONECT N1 3 C2 HN11 HN12 CONECT C2 3 N1 C3 N11 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 N11 CONECT N11 2 C2 C10 CONECT HN11 1 N1 CONECT HN12 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 END HET 2AQ 19 HETSYN 2AQ 2-AMINOQUINOLINE HETNAM 2AQ QUINOLIN-2-AMINE FORMUL 2AQ C9 H8 N2 RESIDUE 2AR 38 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' CX' C3' H4' CONECT CX' 4 C4' C1' HX'1 HX'2 CONECT C1' 4 CX' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 H61 H62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'' H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT HX'1 1 CX' CONECT HX'2 1 CX' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H8 1 C8 CONECT H2'' 1 C2' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2AR 38 HETSYN 2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'-PHOS HETSYN 2 2AR PHATE HETNAM 2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE FORMUL 2AR C11 H16 N5 O5 P1 RESIDUE 2AS 19 CONECT C 3 O CA OXT CONECT O 1 C CONECT CA 4 C N CB HA CONECT N 3 CA H H2 CONECT CB 4 CA CG C4 HB2 CONECT CG 3 CB OD1 OD2 CONECT OD1 2 CG HD2 CONECT C4 4 CB H4 H4A H4B CONECT OD2 1 CG CONECT OXT 2 C HXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB2 1 CB CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT HD2 1 OD1 CONECT HXT 1 OXT END HET 2AS 19 HETNAM 2AS (2S,3S)-3-methyl-aspartic acid FORMUL 2AS C5 H9 N O4 RESIDUE 2AT 44 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 3 CB' CD' HC' CONECT CD' 3 CC' HD'1 HD'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC' 1 CC' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2AT 44 HETNAM 2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2AT C13 H19 N2 O9 P1 RESIDUE 2AU 35 CONECT OP3 1 P CONECT P 4 OP3 OP1 O5' OP2 CONECT OP1 2 P H1P1 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' C1' N2' H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 H3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT N2' 3 C2' HA1 H2'' CONECT H1P1 1 OP1 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H3 1 N3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HA1 1 N2' CONECT H2'' 1 N2' CONECT OP2 2 P H2P1 CONECT H2P1 1 OP2 END HET 2AU 35 HETNAM 2AU 2'-AMINOURIDINE FORMUL 2AU C9 H14 N3 O8 P1 RESIDUE 2AV 111 CONECT O43 1 C42 CONECT C42 3 O43 N44 C39 CONECT N44 3 C42 C49 C60 CONECT C49 4 N44 C48 H1 H2 CONECT C48 4 C49 C47 H3 H4 CONECT C47 4 C48 C50 C46 H5 CONECT C50 3 C47 C57 C51 CONECT C57 3 C50 C54 H6 CONECT C54 3 C57 C55 C53 CONECT C55 4 C54 N56 H7 H8 CONECT N56 3 C55 H9 H10 CONECT C53 3 C54 C52 H12 CONECT C52 3 C53 C51 H13 CONECT C51 3 C50 C52 H14 CONECT C46 4 C47 C60 H15 H16 CONECT C60 4 N44 C46 H17 H18 CONECT C39 3 C42 S38 C40 CONECT S38 2 C39 C37 CONECT C40 3 C39 C41 H19 CONECT C41 3 C40 C37 C33 CONECT C37 3 S38 C41 C36 CONECT C36 3 C37 C45 H20 CONECT C45 3 C36 C34 H21 CONECT C34 3 C45 C33 H22 CONECT C33 3 C41 C34 SI2 CONECT SI2 4 C33 C1 C3 O4 CONECT C1 4 SI2 H23 H24 H25 CONECT C3 4 SI2 H26 H27 H28 CONECT O4 2 SI2 SI5 CONECT SI5 4 O4 C6 C7 C8 CONECT C6 4 SI5 H29 H30 H31 CONECT C7 4 SI5 H32 H33 H34 CONECT C8 3 SI5 C16 C9 CONECT C16 3 C8 C12 C15 CONECT C12 3 C16 C11 S13 CONECT C11 3 C12 C10 H35 CONECT C10 3 C11 C9 H36 CONECT C9 3 C8 C10 H37 CONECT C15 3 C16 C14 H38 CONECT C14 3 C15 S13 C17 CONECT S13 2 C12 C14 CONECT C17 3 C14 O18 N19 CONECT O18 1 C17 CONECT N19 3 C17 C24 C20 CONECT C24 4 N19 C23 H39 H40 CONECT C23 4 C24 C22 H41 H42 CONECT C22 4 C23 C21 C25 H43 CONECT C21 4 C22 C20 H44 H45 CONECT C20 4 N19 C21 H46 H47 CONECT C25 3 C22 C32 C26 CONECT C32 3 C25 C29 H48 CONECT C29 3 C32 C30 C28 CONECT C30 4 C29 N31 H49 H50 CONECT N31 3 C30 H51 H52 CONECT C28 3 C29 C27 H54 CONECT C27 3 C28 C26 H55 CONECT C26 3 C25 C27 H56 CONECT H1 1 C49 CONECT H2 1 C49 CONECT H3 1 C48 CONECT H4 1 C48 CONECT H5 1 C47 CONECT H6 1 C57 CONECT H7 1 C55 CONECT H8 1 C55 CONECT H9 1 N56 CONECT H10 1 N56 CONECT H12 1 C53 CONECT H13 1 C52 CONECT H14 1 C51 CONECT H15 1 C46 CONECT H16 1 C46 CONECT H17 1 C60 CONECT H18 1 C60 CONECT H19 1 C40 CONECT H20 1 C36 CONECT H21 1 C45 CONECT H22 1 C34 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C1 CONECT H26 1 C3 CONECT H27 1 C3 CONECT H28 1 C3 CONECT H29 1 C6 CONECT H30 1 C6 CONECT H31 1 C6 CONECT H32 1 C7 CONECT H33 1 C7 CONECT H34 1 C7 CONECT H35 1 C11 CONECT H36 1 C10 CONECT H37 1 C9 CONECT H38 1 C15 CONECT H39 1 C24 CONECT H40 1 C24 CONECT H41 1 C23 CONECT H42 1 C23 CONECT H43 1 C22 CONECT H44 1 C21 CONECT H45 1 C21 CONECT H46 1 C20 CONECT H47 1 C20 CONECT H48 1 C32 CONECT H49 1 C30 CONECT H50 1 C30 CONECT H51 1 N31 CONECT H52 1 N31 CONECT H54 1 C28 CONECT H55 1 C27 CONECT H56 1 C26 END HET 2AV 111 HETNAM 2AV [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothie HETNAM 2 2AV ne-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-y HETNAM 3 2AV l}methanone) FORMUL 2AV C46 H54 N4 O3 S2 Si2 RESIDUE 2AW 48 CONECT OAC 2 CAT H1 CONECT CAT 3 OAC OAH CAO CONECT OAH 1 CAT CONECT CAO 4 CAT CAM H2 H3 CONECT CAM 4 CAO CAN H4 H5 CONECT CAN 4 CAM CAP H6 H7 CONECT CAP 4 CAN CAV H8 H9 CONECT CAV 3 CAP OAE OAS CONECT OAE 1 CAV CONECT OAS 2 CAV CG1 CONECT CG1 4 OAS CB H10 H11 CONECT CB 4 CG1 CG2 SAX CA CONECT CG2 4 CB H12 H13 H14 CONECT SAX 3 CB OAF OAG CONECT OAF 1 SAX CONECT OAG 2 SAX H15 CONECT CA 4 CB C N H17 CONECT C 3 CA OXT O CONECT OXT 2 C H18 CONECT O 1 C CONECT N 3 CA CAL H23 CONECT CAL 4 N CAK H19 H24 CONECT CAK 4 CAL CAJ H20 H21 CONECT CAJ 3 CAK OAB H22 CONECT OAB 1 CAJ CONECT H1 1 OAC CONECT H2 1 CAO CONECT H3 1 CAO CONECT H4 1 CAM CONECT H5 1 CAM CONECT H6 1 CAN CONECT H7 1 CAN CONECT H8 1 CAP CONECT H9 1 CAP CONECT H10 1 CG1 CONECT H11 1 CG1 CONECT H12 1 CG2 CONECT H13 1 CG2 CONECT H14 1 CG2 CONECT H17 1 CA CONECT H18 1 OXT CONECT H19 1 CAL CONECT H20 1 CAK CONECT H21 1 CAK CONECT H22 1 CAJ CONECT H23 1 N CONECT H24 1 CAL CONECT H15 1 OAG END HET 2AW 48 HETNAM 2AW 6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2 HETNAM 2 2AW -sulfinopropyl}oxy)-6-oxohexanoic acid FORMUL 2AW C14 H23 N O9 S RESIDUE 2AX 36 CONECT C4 3 C5 C3 O CONECT C5 3 C4 C6 C9 CONECT C6 3 C5 N H1 CONECT C7 3 C8 N H2 CONECT C8 3 C7 C9 H3 CONECT C10 3 C11 O1 C9 CONECT C13 4 C14 C1 C12 H4 CONECT O2 1 C14 CONECT C14 3 C13 O2 O3 CONECT O3 2 C14 H5 CONECT C1 4 C13 C C2 H6 CONECT C 4 C1 H7 H8 H9 CONECT C12 4 C13 C11 H10 H11 CONECT C11 4 C10 C12 C3 H12 CONECT C3 4 C4 C11 S H13 CONECT S 2 C3 C2 CONECT C2 4 C1 S H14 H15 CONECT O1 1 C10 CONECT C9 3 C5 C8 C10 CONECT O 1 C4 CONECT N 2 C6 C7 CONECT H1 1 C6 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C13 CONECT H5 1 O3 CONECT H6 1 C1 CONECT H7 1 C CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C12 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C2 END HET 2AX 36 HETNAM 2AX (3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11 HETNAM 2 2AX a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic aci HETNAM 3 2AX d FORMUL 2AX C15 H15 N1 O4 S1 RESIDUE 2AY 61 CONECT N1 3 S2 C6 H1 CONECT S2 4 N1 O3 O4 C5 CONECT O3 1 S2 CONECT O4 1 S2 CONECT C5 4 S2 H2 H3 H4 CONECT C6 3 N1 C7 C16 CONECT C7 3 C6 C8 H5 CONECT C8 3 C7 C9 H6 CONECT C9 3 C8 C10 C15 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 O12 C17 CONECT O12 2 C11 C13 CONECT C13 3 O12 O14 C15 CONECT O14 1 C13 CONECT C15 3 C9 C13 C16 CONECT C16 3 C6 C15 H8 CONECT C17 3 C11 C18 C22 CONECT C18 3 C17 C19 O35 CONECT C19 3 C18 C20 C31 CONECT C20 3 C19 C21 H9 CONECT C21 3 C20 C22 C23 CONECT C22 3 C17 C21 H10 CONECT C23 3 C21 C24 C30 CONECT C24 3 C23 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 C28 H11 CONECT C28 3 N26 C29 H12 CONECT C29 3 C28 C30 H13 CONECT C30 3 C23 C29 H14 CONECT C31 4 C19 C32 C33 C34 CONECT C32 4 C31 H15 H16 H17 CONECT C33 4 C31 H18 H19 H20 CONECT C34 4 C31 H21 H22 H23 CONECT O35 2 C18 C36 CONECT C36 4 O35 H24 H25 H26 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C5 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C10 CONECT H8 1 C16 CONECT H9 1 C20 CONECT H10 1 C22 CONECT H11 1 N26 CONECT H12 1 C28 CONECT H13 1 C29 CONECT H14 1 C30 CONECT H15 1 C32 CONECT H16 1 C32 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 C33 CONECT H21 1 C34 CONECT H22 1 C34 CONECT H23 1 C34 CONECT H24 1 C36 CONECT H25 1 C36 CONECT H26 1 C36 END HET 2AY 61 HETNAM 2AY N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridi HETNAM 2 2AY n-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonam HETNAM 3 2AY ide FORMUL 2AY C26 H26 N2 O6 S1 RESIDUE 2AZ 66 CONECT C1 4 C4 C6 H11 H12 CONECT C9 4 C11 C4 N38 H9 CONECT C11 3 C9 N12 N22 CONECT C14 3 C15 C21 N13 CONECT C15 3 C14 C16 CL2 CONECT C16 3 C15 C18 H16 CONECT C21 3 C14 N22 O37 CONECT C27 3 C26 C29 H27 CONECT C31 3 C33 C29 H31 CONECT C33 3 C31 C35 H33 CONECT C35 3 C33 C26 H35 CONECT C4 4 C1 C9 C6 H4 CONECT C6 4 C1 C4 H61A H62 CONECT N12 2 C11 N13 CONECT N13 3 C14 N12 C18 CONECT C18 3 C16 N13 H18 CONECT CL2 1 C15 CONECT N22 3 C11 C21 C23 CONECT C23 4 N22 C26 H231 H232 CONECT C26 3 C27 C35 C23 CONECT C29 3 C27 C31 H29 CONECT O37 1 C21 CONECT N38 3 C9 C39 C51 CONECT C39 4 N38 C42 H391 H392 CONECT C42 4 C39 C45 H421 H422 CONECT C45 4 C42 N48 H451 H452 CONECT N48 3 C45 H481 H482 CONECT C51 3 N38 O52 C53 CONECT O52 1 C51 CONECT C53 3 C51 C54 C61 CONECT C54 3 C53 C56 H54 CONECT C56 3 C54 C58 H56 CONECT C58 3 C56 C59 C63 CONECT C59 3 C58 C61 H59 CONECT C61 3 C53 C59 H61 CONECT C63 4 C58 H631 H632 H633 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H9 1 C9 CONECT H16 1 C16 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H4 1 C4 CONECT H61A 1 C6 CONECT H62 1 C6 CONECT H18 1 C18 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H29 1 C29 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H481 1 N48 CONECT H482 1 N48 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H61 1 C61 CONECT H631 1 C63 CONECT H632 1 C63 CONECT H633 1 C63 END HET 2AZ 66 HETNAM 2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-D HETNAM 2 2AZ IHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)ME HETNAM 3 2AZ THYL]-4-METHYLBENZAMIDE FORMUL 2AZ C28 H30 Cl1 N5 O2 RESIDUE 2B0 28 CONECT OAE 1 PAP CONECT PAP 4 OAE OAF OAC CAJ CONECT OAF 2 PAP H1 CONECT OAC 2 PAP H2 CONECT CAJ 4 PAP CAI H3 H4 CONECT CAI 4 CAJ CAN H5 H6 CONECT CAN 3 CAI CAH CAO CONECT CAH 3 CAN NAK H7 CONECT NAK 2 CAH CAL CONECT CAL 3 NAK CAA CAM CONECT CAA 4 CAL H8 H9 H10 CONECT CAM 3 CAL OAD CAO CONECT OAD 2 CAM H11 CONECT CAO 3 CAN CAM C1 CONECT C1 3 CAO H12 O2 CONECT H1 1 OAF CONECT H2 1 OAC CONECT H3 1 CAJ CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAI CONECT H7 1 CAH CONECT H8 1 CAA CONECT H9 1 CAA CONECT H10 1 CAA CONECT H11 1 OAD CONECT H12 1 C1 CONECT O2 1 C1 END HET 2B0 28 HETNAM 2B0 [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosp HETNAM 2 2B0 honic acid FORMUL 2B0 C9 H12 N1 O5 P1 RESIDUE 2B1 41 CONECT OAC 1 PAZ CONECT PAZ 4 OAC OAD OAE OAQ CONECT OAD 2 PAZ H1 CONECT OAE 2 PAZ H2 CONECT OAQ 2 PAZ CAL CONECT CAL 4 OAQ CAT H3 H4 CONECT CAT 3 CAL CAJ CAW CONECT CAJ 3 CAT NAO H5 CONECT NAO 2 CAJ CAS CONECT CAS 3 NAO CAA CAU CONECT CAA 4 CAS H6 H7 H8 CONECT CAU 3 CAS OAB CAW CONECT OAB 2 CAU H9 CONECT CAW 3 CAT CAU CAK CONECT CAK 4 CAW NAM H10 H11 CONECT NAM 2 CAK NAN CONECT NAN 2 NAM CAV CONECT CAV 3 NAN NAP SAR CONECT NAP 2 CAV CAX CONECT CAX 3 NAP CAH CAY CONECT CAH 3 CAX CAF H12 CONECT CAF 3 CAH CAG H13 CONECT CAG 3 CAF CAI H14 CONECT CAI 3 CAG CAY H15 CONECT CAY 3 CAX CAI SAR CONECT SAR 2 CAV CAY CONECT H1 1 OAD CONECT H2 1 OAE CONECT H3 1 CAL CONECT H4 1 CAL CONECT H5 1 CAJ CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 OAB CONECT H10 1 CAK CONECT H11 1 CAK CONECT H12 1 CAH CONECT H13 1 CAF CONECT H14 1 CAG CONECT H15 1 CAI END HET 2B1 41 HETNAM 2B1 (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydrox HETNAM 2 2B1 y-6-methylpyridin-3-yl)methyl dihydrogen phosphate FORMUL 2B1 C15 H15 N4 O5 P1 S1 RESIDUE 2B2 34 CONECT F3 1 C14 CONECT C14 4 F3 F1 F2 C13 CONECT F1 1 C14 CONECT F2 1 C14 CONECT C13 4 C14 C12 H1 H2 CONECT C12 4 C13 N2 H3 H4 CONECT N2 3 C12 C11 H5 CONECT C11 3 N2 O C8 CONECT O 1 C11 CONECT C8 3 C11 C7 C9 CONECT C7 3 C8 C6 H6 CONECT C6 3 C7 C5 H7 CONECT C9 3 C8 C10 H8 CONECT C10 3 C9 C5 H9 CONECT C5 3 C6 C10 C3 CONECT C3 3 C5 N1 C4 CONECT N1 2 C3 C2 CONECT C4 3 C3 S H10 CONECT S 2 C4 C2 CONECT C2 3 N1 S C1 CONECT C1 4 C2 H11 H12 H13 CONECT H1 1 C13 CONECT H2 1 C13 CONECT H3 1 C12 CONECT H4 1 C12 CONECT H5 1 N2 CONECT H6 1 C7 CONECT H7 1 C6 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C4 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C1 END HET 2B2 34 HETNAM 2B2 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl) HETNAM 2 2B2 benzamide FORMUL 2B2 C14 H13 F3 N2 O1 S1 RESIDUE 2B3 48 CONECT F3 1 C17 CONECT C17 4 F3 F1 F2 C16 CONECT F1 1 C17 CONECT F2 1 C17 CONECT C16 4 C17 C15 H1 H2 CONECT C15 4 C16 N3 H3 H4 CONECT N3 3 C15 C14 H5 CONECT C14 3 N3 O3 C11 CONECT O3 1 C14 CONECT C11 3 C14 C10 C12 CONECT C10 3 C11 C9 H6 CONECT C9 3 C10 C8 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 C8 H9 CONECT C8 3 C9 C13 C6 CONECT C6 3 C8 N2 C7 CONECT N2 2 C6 C5 CONECT C7 3 C6 S2 H10 CONECT S2 2 C7 C5 CONECT C5 3 N2 S2 C4 CONECT C4 4 C5 N1 H11 H12 CONECT N1 3 C4 S1 H13 CONECT S1 4 N1 O1 O2 C3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C3 4 S1 C2 H14 H15 CONECT C2 4 C3 C1 H16 H17 CONECT C1 4 C2 H18 H19 H20 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C15 CONECT H5 1 N3 CONECT H6 1 C10 CONECT H7 1 C9 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C7 CONECT H11 1 C4 CONECT H12 1 C4 CONECT H13 1 N1 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C2 CONECT H17 1 C2 CONECT H18 1 C1 CONECT H19 1 C1 CONECT H20 1 C1 END HET 2B3 48 HETNAM 2B3 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)- HETNAM 2 2B3 N-(3,3,3-trifluoropropyl)benzamide FORMUL 2B3 C17 H20 F3 N3 O3 S2 RESIDUE 2B4 22 CONECT C1 3 C2 C6 H1 CONECT C5 3 C4 C6 H5 CONECT C2 3 C1 C3 H2 CONECT C4 3 C5 C3 H4 CONECT C6 3 C1 C5 O7 CONECT C3 3 C2 C4 BR1 CONECT C9 3 C8 O10 O11 CONECT C12 3 C8 O13 O14 CONECT C8 4 C9 C12 O7 H8 CONECT O10 1 C9 CONECT O13 1 C12 CONECT O11 2 C9 H11 CONECT O14 2 C12 H14 CONECT O7 2 C6 C8 CONECT BR1 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT H11 1 O11 CONECT H14 1 O14 END HET 2B4 22 HETNAM 2B4 2-(4-BROMANYLPHENOXY)PROPANEDIOIC ACID FORMUL 2B4 C9 H7 Br1 O5 RESIDUE 2B5 46 CONECT C 3 O CA OXT CONECT N 3 CA CAV CBA CONECT O 1 C CONECT CA 4 C N HA HAA CONECT CAA 4 OAQ HAAA HAAB HAAC CONECT OAC 1 CAT CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAI HAF CONECT CAG 3 CAJ CAU HAG CONECT CAH 3 CAE CAX HAH CONECT CAI 3 CAF CAZ HAI CONECT CAJ 3 CAG CBA HAJ CONECT CAK 3 CAU CAY HAK CONECT CAL 3 CAV CAY HAL CONECT CAM 3 CAW CAX HAM CONECT CAN 4 NAP CAV HAN HANA CONECT NAP 3 CAN CAT HNAP CONECT OAQ 2 CAA CAU CONECT OAR 2 CAW CAZ CONECT CAT 3 OAC NAP CAW CONECT CAU 3 CAG CAK OAQ CONECT CAV 3 N CAL CAN CONECT CAW 3 CAM OAR CAT CONECT CAX 3 CAH CAM CAZ CONECT CAY 3 CAK CAL CBA CONECT CAZ 3 CAI OAR CAX CONECT CBA 3 N CAJ CAY CONECT OXT 2 C HOXT CONECT HA 1 CA CONECT HAA 1 CA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAAC 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAP 1 NAP CONECT HOXT 1 OXT END HET 2B5 46 HETNAM 2B5 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-in HETNAM 2 2B5 dol-1-yl)acetic acid FORMUL 2B5 C21 H18 N2 O5 RESIDUE 2B6 43 CONECT OAE 2 PBB H1 CONECT PBB 4 OAE OAF OAC OAR CONECT OAF 1 PBB CONECT OAC 2 PBB H2 CONECT OAR 2 PBB CAM CONECT CAM 4 OAR CAW H3 H4 CONECT CAW 3 CAM CAL CAY CONECT CAL 3 CAW NAQ H5 CONECT NAQ 2 CAL CAU CONECT CAU 3 NAQ CAA CAV CONECT CAA 4 CAU H6 H7 H8 CONECT CAV 3 CAU OAD CAY CONECT OAD 2 CAV H9 CONECT CAY 3 CAW CAV CAG CONECT CAG 4 CAY NAN H10 H11 CONECT NAN 2 CAG NAO CONECT NAO 2 NAN CAT CONECT CAT 3 NAO OAB CAX CONECT OAB 1 CAT CONECT CAX 3 CAT NAP SAS CONECT NAP 2 CAX CAZ CONECT CAZ 3 NAP CAJ CBA CONECT CAJ 3 CAZ CAH H12 CONECT CAH 3 CAJ CAI H13 CONECT CAI 3 CAH CAK H14 CONECT CAK 3 CAI CBA H15 CONECT CBA 3 CAZ CAK SAS CONECT SAS 2 CAX CBA CONECT H1 1 OAE CONECT H2 1 OAC CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 OAD CONECT H10 1 CAG CONECT H11 1 CAG CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAI CONECT H15 1 CAK END HET 2B6 43 HETNAM 2B6 (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl HETNAM 2 2B6 }-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phos HETNAM 3 2B6 phate FORMUL 2B6 C16 H15 N4 O6 P1 S1 RESIDUE 2B7 51 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 H5 H6 H7 CONECT N6 3 C7 C12 C5 CONECT C7 3 N6 C9 O8 CONECT C9 3 C7 C10 C23 CONECT C10 3 C9 C11 H8 CONECT C11 3 C10 C12 N15 CONECT C12 3 N6 C11 S13 CONECT C14 3 S13 N15 N16 CONECT C20 4 C21 N19 H9 H10 CONECT C21 3 C20 C22 H11 CONECT C22 3 C21 H12 H13 CONECT C24 3 C23 C25 H14 CONECT C4 4 C2 C5 H15 H16 CONECT C5 4 N6 C4 H17 H18 CONECT O8 1 C7 CONECT S13 2 C12 C14 CONECT N15 2 C11 C14 CONECT N16 3 C14 C17 H19 CONECT C17 3 N16 O18 N19 CONECT O18 1 C17 CONECT N19 3 C20 C17 H20 CONECT C23 3 C9 C24 C28 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 N27 H22 CONECT N27 2 C26 C28 CONECT C28 3 C23 N27 H23 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C10 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C24 CONECT H15 1 C4 CONECT H16 1 C4 CONECT H17 1 C5 CONECT H18 1 C5 CONECT H19 1 N16 CONECT H20 1 N19 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C28 END HET 2B7 51 HETNAM 2B7 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro HETNAM 2 2B7 [1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea FORMUL 2B7 C20 H23 N5 O2 S1 RESIDUE 2B8 42 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N4 H6 H7 CONECT N6 2 C7 C5 CONECT C7 3 N6 C8 C16 CONECT C8 4 C7 C9 H8 H9 CONECT C9 4 C8 C10 C14 C17 CONECT C10 4 C9 C11 H10 H11 CONECT C11 4 C10 C12 H12 H13 CONECT C12 4 C11 N13 H14 H15 CONECT C14 4 C9 C15 H16 H17 CONECT C15 4 C14 C16 H18 H19 CONECT C16 3 C7 C15 N4 CONECT N4 3 C3 C16 C5 CONECT C5 3 N6 N4 H20 CONECT N13 3 C12 H21 H22 CONECT C17 3 C9 O18 O19 CONECT O18 1 C17 CONECT O19 2 C17 H24 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 C3 CONECT H8 1 C8 CONECT H9 1 C8 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C5 CONECT H21 1 N13 CONECT H22 1 N13 CONECT H24 1 O19 END HET 2B8 42 HETNAM 2B8 (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-b HETNAM 2 2B8 enzimidazole-5-carboxylic acid FORMUL 2B8 C14 H23 N3 O2 RESIDUE 2B9 40 CONECT OAE 1 PAY CONECT PAY 4 OAE OAF OAC OAR CONECT OAF 2 PAY H1 CONECT OAC 2 PAY H2 CONECT OAR 2 PAY CAM CONECT CAM 4 OAR CAW H3 H4 CONECT CAW 3 CAM CAL CAX CONECT CAL 3 CAW NAP H5 CONECT NAP 3 CAL CAT H18 CONECT CAT 3 NAP CAA CAV CONECT CAA 4 CAT H6 H7 H8 CONECT CAV 3 CAT OAD CAX CONECT OAD 2 CAV H9 CONECT CAX 3 CAW CAV CAG CONECT CAG 3 CAX NAN H10 CONECT NAN 2 CAG NAQ CONECT NAQ 2 NAN CAS CONECT CAS 3 NAQ OAB CAU CONECT OAB 1 CAS CONECT CAU 3 CAS CAJ CAK CONECT CAJ 3 CAU CAH H14 CONECT CAH 3 CAJ NAO H15 CONECT NAO 2 CAH CAI CONECT CAI 3 NAO CAK H16 CONECT CAK 3 CAU CAI H17 CONECT H1 1 OAF CONECT H2 1 OAC CONECT H3 1 CAM CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 OAD CONECT H10 1 CAG CONECT H14 1 CAJ CONECT H15 1 CAH CONECT H16 1 CAI CONECT H17 1 CAK CONECT H18 1 NAP END HET 2B9 40 HETNAM 2B9 [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl) HETNAM 2 2B9 diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl di HETNAM 3 2B9 hydrogen phosphate FORMUL 2B9 C14 H15 N4 O6 P1 RESIDUE 2BA 68 CONECT P 4 O1P O2P O5' O3'1 CONECT O1P 1 P CONECT O2P 2 P H2P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' P1 CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' HO2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN6 HN6A CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT P1 4 O3' O1P1 O2P1 O5'1 CONECT O1P1 1 P1 CONECT O2P1 2 P1 H2OP CONECT O5'1 2 P1 C5'1 CONECT C5'1 4 O5'1 C4'1 HC5' HC5A CONECT C4'1 4 C5'1 O4'1 C3'1 HC4' CONECT O4'1 2 C4'1 C1'1 CONECT C3'1 4 C4'1 O3'1 C2'1 HC3' CONECT O3'1 2 P C3'1 CONECT C2'1 4 C3'1 O2'1 C1'1 HC2' CONECT O2'1 2 C2'1 HO2A CONECT C1'1 4 O4'1 C2'1 N91 HC1' CONECT N91 3 C1'1 C81 C41 CONECT C81 3 N91 N71 HC8 CONECT N71 2 C81 C51 CONECT C51 3 N71 C61 C41 CONECT C61 3 C51 N61 N11 CONECT N61 3 C61 H1N6 H1NA CONECT N11 2 C61 C21 CONECT C21 3 N11 N31 HC2 CONECT N31 2 C21 C41 CONECT C41 3 N91 C51 N31 CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H2 1 C2 CONECT HC5' 1 C5'1 CONECT HC5A 1 C5'1 CONECT HC4' 1 C4'1 CONECT HC3' 1 C3'1 CONECT HC2' 1 C2'1 CONECT HO2A 1 O2'1 CONECT HC1' 1 C1'1 CONECT HC8 1 C81 CONECT H1N6 1 N61 CONECT H1NA 1 N61 CONECT HC2 1 C21 CONECT H2P 1 O2P CONECT H2OP 1 O2P1 END HET 2BA 68 HETSYN 2BA bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate HETNAM 2BA (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino HETNAM 2 2BA -9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1, HETNAM 3 2BA 3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tet HETNAM 4 2BA rol 5,12-dioxide FORMUL 2BA C20 H24 N10 O12 P2 RESIDUE 2BB 55 CONECT C1 4 C2 H1 H1A H1B CONECT N1 3 O3 C7 HN1 CONECT O1 2 C6 HO1 CONECT C2 4 C1 C3 C4 H2 CONECT N2 3 C8 C9 HN2 CONECT O2 1 C7 CONECT C3 4 C2 H3 H3A H3B CONECT N3 3 C10 C11 C12 CONECT O3 2 N1 HO3 CONECT C4 4 C2 C5 H4 H4A CONECT O4 1 C8 CONECT C5 4 C4 C6 C8 H5 CONECT O5 1 C10 CONECT C6 4 O1 C5 C7 H6 CONECT C7 3 N1 O2 C6 CONECT C8 3 N2 O4 C5 CONECT C9 4 N2 C10 C13 H9 CONECT C10 3 N3 O5 C9 CONECT C11 4 N3 H11 H11A H11B CONECT C12 4 N3 H12 H12A H12B CONECT C13 4 C9 C14 C15 C16 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT C16 4 C13 H16 H16A H16B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H16B 1 C16 END HET 2BB 55 HETNAM 2BB (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpr HETNAM 2 2BB opyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide FORMUL 2BB C16 H31 N3 O5 RESIDUE 2BC 37 CONECT CAN 3 CAY CAV HAN CONECT CAY 3 CAN CAK CAX CONECT CAK 3 CAY CAH HAK CONECT CAH 3 CAK CAG HAH CONECT CAG 3 CAH CAJ HAG CONECT CAJ 3 CAG CAX HAJ CONECT CAX 3 CAY CAJ CAL CONECT CAL 3 CAX CAI HAL CONECT CAI 3 CAL CAV HAI CONECT CAV 3 CAN CAI CAQ CONECT CAQ 3 CAV OAA NAP CONECT OAA 1 CAQ CONECT NAP 3 CAQ NAO HNAP CONECT NAO 2 NAP CAF CONECT CAF 3 NAO CAU HAF CONECT CAU 3 CAF CAM CAT CONECT CAM 3 CAU CAR HAM CONECT CAR 3 CAM BRAD CAS CONECT BRAD 1 CAR CONECT CAS 3 CAR OAB CAW CONECT OAB 2 CAS HOAB CONECT CAW 3 CAS BRAE CAT CONECT BRAE 1 CAW CONECT CAT 3 CAU CAW OAC CONECT OAC 2 CAT HOAC CONECT HAN 1 CAN CONECT HAK 1 CAK CONECT HAH 1 CAH CONECT HAG 1 CAG CONECT HAJ 1 CAJ CONECT HAL 1 CAL CONECT HAI 1 CAI CONECT HNAP 1 NAP CONECT HAF 1 CAF CONECT HAM 1 CAM CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 2BC 37 HETNAM 2BC N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]n HETNAM 2 2BC aphthalene-2-carbohydrazide FORMUL 2BC C18 H12 Br2 N2 O3 RESIDUE 2BD 46 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C1' C8 C4 CONECT C4 3 C5 N9 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C6 C2 CAN CONECT CAN 4 N1 CAL CAO HAN CONECT CAL 3 CAN CAM HAL2 CONECT CAM 3 CAL HAM1 HAM2 CONECT CAO 4 CAN OAP HAO1 HAO2 CONECT OAP 2 CAO HAP CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H2 1 C2 CONECT HAN 1 CAN CONECT HAL2 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAP 1 OAP CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BD 46 HETNAM 2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHO HETNAM 2 2BD SPHORIC ACID FORMUL 2BD C14 H19 N4 O8 P1 RESIDUE 2BE 31 CONECT CAJ 3 CAH CAT HAJ CONECT CAH 3 CAJ CAP HAH CONECT CAP 3 CAH CLAD CAI CONECT CLAD 1 CAP CONECT CAI 3 CAP CAK HAI CONECT CAK 3 CAI CAT HAK CONECT CAT 3 CAJ CAK CAO CONECT CAO 3 CAT OAA NAN CONECT OAA 1 CAO CONECT NAN 3 CAO NAM HNAN CONECT NAM 2 NAN CAG CONECT CAG 3 NAM CAU HAG CONECT CAU 3 CAG CAL CAR CONECT CAL 3 CAU CAS HAL CONECT CAS 3 CAL BRAE CAQ CONECT BRAE 1 CAS CONECT CAQ 3 CAS OAB CAV CONECT OAB 2 CAQ HOAB CONECT CAV 3 CAQ BRAF CAR CONECT BRAF 1 CAV CONECT CAR 3 CAU CAV OAC CONECT OAC 2 CAR HOAC CONECT HAJ 1 CAJ CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAK 1 CAK CONECT HNAN 1 NAN CONECT HAG 1 CAG CONECT HAL 1 CAL CONECT HOAB 1 OAB CONECT HOAC 1 OAC END HET 2BE 31 HETNAM 2BE 4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)meth HETNAM 2 2BE ylidene]benzohydrazide FORMUL 2BE C14 H9 Br2 Cl1 N2 O3 RESIDUE 2BF 35 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 P N H7 CONECT C8 3 C9 C13 C19 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C8 C12 H13 CONECT P 4 C7 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT N 3 C7 C19 HN CONECT C19 4 C8 N H191 H192 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HN 1 N CONECT H191 1 C19 CONECT H192 1 C19 END HET 2BF 35 HETNAM 2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID FORMUL 2BF C14 H16 N1 O3 P1 RESIDUE 2BG 19 CONECT NAG 2 CAJ CAI CONECT CAJ 3 NAG CAD CAK CONECT CAD 3 CAJ CAB H1 CONECT CAB 3 CAD CAC H2 CONECT CAC 3 CAB CAE H3 CONECT CAE 3 CAC CAK H4 CONECT CAK 3 CAJ CAE SAH CONECT SAH 2 CAK CAI CONECT CAI 3 NAG SAH CAF CONECT CAF 4 CAI NAA H5 H6 CONECT NAA 3 CAF H7 H8 CONECT H1 1 CAD CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 CAE CONECT H5 1 CAF CONECT H6 1 CAF CONECT H7 1 NAA CONECT H8 1 NAA END HET 2BG 19 HETNAM 2BG 1-(1,3-benzothiazol-2-yl)methanamine FORMUL 2BG C8 H8 N2 S1 RESIDUE 2BH 26 CONECT NP1 3 C02 HP12 HP11 CONECT C02 4 NP1 C03 C06 H02 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 C07 H061 H062 CONECT C07 4 C06 C08 H071 H072 CONECT C08 3 C07 C09 H08 CONECT C09 3 C08 B H09 CONECT B 4 C09 O11 O12 O13 CONECT O11 2 B H11 CONECT O12 2 B H12 CONECT O13 2 B H13 CONECT HP12 1 NP1 CONECT HP11 1 NP1 CONECT H02 1 C02 CONECT H04 1 O04 CONECT H061 1 C06 CONECT H062 1 C06 CONECT H071 1 C07 CONECT H072 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H13 1 O13 END HET 2BH 26 HETSYN 2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID HETNAM 2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY)BORAT HETNAM 2 2BH E(1-) FORMUL 2BH C6 H13 B1 N1 O5 1- RESIDUE 2BI 26 CONECT C1 3 C2 C6 S7 CONECT C2 3 C1 C3 CL7 CONECT C3 3 C2 C4 H1 CONECT C4 3 C3 C5 CL8 CONECT C5 3 C4 C6 CL9 CONECT C6 3 C1 C5 H2 CONECT S7 4 C1 O8 O9 N10 CONECT O8 1 S7 CONECT O9 1 S7 CONECT N10 3 S7 C11 H3 CONECT C11 3 N10 N12 C15 CONECT N12 2 C11 O13 CONECT O13 2 N12 C14 CONECT C14 3 O13 C15 C16 CONECT C15 3 C11 C14 H4 CONECT C16 4 C14 H5 H6 H7 CONECT CL7 1 C2 CONECT CL8 1 C4 CONECT CL9 1 C5 CONECT H1 1 C3 CONECT H2 1 C6 CONECT H3 1 N10 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C16 CONECT H7 1 C16 END HET 2BI 26 HETNAM 2BI 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulf HETNAM 2 2BI onamide FORMUL 2BI C10 H7 Cl3 N2 O3 S1 RESIDUE 2BJ 48 CONECT C1 3 C2 C6 C8 CONECT N1 3 O1 O2 C5 CONECT O1 1 N1 CONECT C2 3 C1 C3 C7 CONECT N2 3 C8 C9 HN2 CONECT O2 1 N1 CONECT C3 3 C2 C4 H3 CONECT O3 1 C7 CONECT C4 3 C3 C5 H4 CONECT O4 2 C7 HO4 CONECT C5 3 N1 C4 C6 CONECT O5 1 C8 CONECT C6 3 C1 C5 H6 CONECT O6 2 C13 C14 CONECT C7 3 C2 O3 O4 CONECT C8 3 C1 N2 O5 CONECT C9 3 N2 C10 C15 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C14 H12 CONECT C13 3 O6 C16 C22 CONECT C14 3 O6 C12 C15 CONECT C15 3 C9 C14 H15 CONECT C16 3 C13 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 C20 CONECT C19 4 C18 H19 H19A H19B CONECT C20 3 C18 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 3 C13 C20 H22 CONECT HN2 1 N2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 END HET 2BJ 48 HETNAM 2BJ 2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitroben HETNAM 2 2BJ zoic acid FORMUL 2BJ C22 H18 N2 O6 RESIDUE 2BK 42 CONECT C 3 CA O OT CONECT CG 4 CB H1 H2 H3 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H4 H5 H6 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H7 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H8 H9 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H10 H11 CONECT C6 3 N1 C5 H12 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P H13 CONECT O3P 2 P H14 CONECT O4P 2 C5A P CONECT N 3 C4A CA H15 CONECT CA 4 C N CB H17 CONECT CB 4 CG CA OB H18 CONECT OB 2 CB H19 CONECT O 2 C H20 CONECT OT 1 C CONECT H1 1 CG CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 C2A CONECT H5 1 C2A CONECT H6 1 C2A CONECT H7 1 O3 CONECT H8 1 C4A CONECT H9 1 C4A CONECT H10 1 C5A CONECT H11 1 C5A CONECT H12 1 C6 CONECT H13 1 O2P CONECT H14 1 O3P CONECT H15 1 N CONECT H17 1 CA CONECT H18 1 CB CONECT H19 1 OB CONECT H20 1 O END HET 2BK 42 HETNAM 2BK N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 2BK 4-yl}methyl)-L-allothreonine FORMUL 2BK C12 H19 N2 O8 P1 RESIDUE 2BL 38 CONECT C1 3 C2 O5 O6 CONECT C2 4 C1 C3 C5 HA CONECT C3 4 C2 C4 N1 HB CONECT C4 3 C3 O1 O2 CONECT C5 4 C2 C6 HD1 HD2 CONECT C6 4 C5 HE1 HE2 HE3 CONECT C7 3 C8 C9 S1 CONECT C8 3 C7 C10 HG1 CONECT C9 3 C7 C11 HG2 CONECT C10 3 C8 C12 HH1 CONECT C11 3 C9 C12 HH2 CONECT C12 3 C10 C11 C13 CONECT C13 4 C12 HJ1 HJ2 HJ3 CONECT O1 1 C4 CONECT O2 2 C4 HOB CONECT O3 1 S1 CONECT O4 1 S1 CONECT S1 4 C7 O3 O4 N1 CONECT N1 3 C3 S1 H16 CONECT HA 1 C2 CONECT HB 1 C3 CONECT HD1 1 C5 CONECT HD2 1 C5 CONECT HE1 1 C6 CONECT HE2 1 C6 CONECT HE3 1 C6 CONECT HG1 1 C8 CONECT HG2 1 C9 CONECT HH1 1 C10 CONECT HH2 1 C11 CONECT HJ1 1 C13 CONECT HJ2 1 C13 CONECT HJ3 1 C13 CONECT HOB 1 O2 CONECT O5 1 C1 CONECT O6 2 C1 H17 CONECT H16 1 N1 CONECT H17 1 O6 END HET 2BL 38 HETNAM 2BL (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic ac HETNAM 2 2BL id FORMUL 2BL C13 H17 N O6 S RESIDUE 2BM 5 CONECT C 4 BR1 BR2 H1 H2 CONECT BR1 1 C CONECT BR2 1 C CONECT H1 1 C CONECT H2 1 C END HET 2BM 5 HETNAM 2BM DIBROMOMETHANE FORMUL 2BM C1 H2 Br2 RESIDUE 2BN 27 CONECT C2 4 N3 C7 C8 C11 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C5 HC41 HC42 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 HC61 HC62 CONECT C7 4 C2 C6 HC71 HC72 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 HC91 HC92 HC93 CONECT C10 4 C8 H101 H102 H103 CONECT C11 4 C2 H111 H112 H113 CONECT HN3 1 N3 CONECT HC41 1 C4 CONECT HC42 1 C4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC71 1 C7 CONECT HC72 1 C7 CONECT HC91 1 C9 CONECT HC92 1 C9 CONECT HC93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H103 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H113 1 C11 END HET 2BN 27 HETNAM 2BN (1R,4S)-2-AZABORNANE FORMUL 2BN C9 H17 N1 RESIDUE 2BO 42 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 H1 H2 H3 CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 H4 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N H5 H6 CONECT C5 3 C4 C5A C6 CONECT C5A 4 C5 O4P H7 H8 CONECT C6 3 N1 C5 H9 CONECT P 4 O1P O2P O3P O4P CONECT O1P 1 P CONECT O2P 2 P H10 CONECT O3P 2 P H11 CONECT O4P 2 C5A P CONECT N 3 C4A CA H12 CONECT CA 4 N CB C H14 CONECT CB 4 CA OB CG H15 CONECT OB 2 CB H16 CONECT C 3 CA O OT CONECT O 2 C H17 CONECT OT 1 C CONECT CG 4 CB H18 H19 H20 CONECT H1 1 C2A CONECT H2 1 C2A CONECT H3 1 C2A CONECT H4 1 O3 CONECT H5 1 C4A CONECT H6 1 C4A CONECT H7 1 C5A CONECT H8 1 C5A CONECT H9 1 C6 CONECT H10 1 O2P CONECT H11 1 O3P CONECT H12 1 N CONECT H14 1 CA CONECT H15 1 CB CONECT H16 1 OB CONECT H17 1 O CONECT H18 1 CG CONECT H19 1 CG CONECT H20 1 CG END HET 2BO 42 HETNAM 2BO N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin- HETNAM 2 2BO 4-yl}methyl)-L-threonine FORMUL 2BO C12 H19 N2 O8 P RESIDUE 2BP 15 CONECT N9 3 C8 C4 HN9 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N1 H6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN2 HN2A CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H8 1 C8 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT HN9 1 N9 END HET 2BP 15 HETSYN 2BP 2-AMINOPURINE HETNAM 2BP 9H-purin-2-amine FORMUL 2BP C5 H5 N5 RESIDUE 2BQ 28 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H4 CONECT C7 4 C6 O4 C8 C9 CONECT O4 2 C7 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C9 4 C7 S H11 H12 CONECT S 4 C9 O1 O2 O3 CONECT O1 2 S H10 CONECT O2 1 S CONECT O3 1 S CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 O4 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C9 CONECT H12 1 C9 CONECT H10 1 O1 END HET 2BQ 28 HETSYN 2BQ (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulf HETSYN 2 2BQ onic acid HETNAM 2BQ 2-hydroxysaclofen FORMUL 2BQ C9 H12 Cl1 N1 O4 S1 RESIDUE 2BR 13 CONECT C13 3 C14 C18 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 C17 O3 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HO3 1 O3 END HET 2BR 13 HETSYN 2BR BROMOPHENOL HETNAM 2BR 2-BROMOPHENOL FORMUL 2BR C6 H5 Br1 O1 RESIDUE 2BS 25 CONECT C1 3 O2 C4 O01 CONECT S1 2 C6 C7 CONECT C2 4 O2 C3 H2 H2A CONECT N2 2 C7 C8 CONECT O2 2 C1 C2 CONECT C3 4 C2 H3 H3A H3B CONECT C4 3 C1 C5 C10 CONECT C5 3 C4 C6 H5 CONECT C6 3 S1 C5 C8 CONECT C7 3 S1 N2 N02 CONECT C8 3 N2 C6 C9 CONECT C9 3 C8 C10 H9 CONECT O01 1 C1 CONECT N02 3 C7 HN02 HN0A CONECT C10 3 C4 C9 H10 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H3B 1 C3 CONECT H5 1 C5 CONECT H9 1 C9 CONECT HN02 1 N02 CONECT HN0A 1 N02 CONECT H10 1 C10 END HET 2BS 25 HETSYN 2BS 2-amino-benzothiazole-6-carboxylic acid ethyl ester HETNAM 2BS ethyl 2-amino-1,3-benzothiazole-6-carboxylate FORMUL 2BS C10 H10 N2 O2 S1 RESIDUE 2BT 49 CONECT P 4 OP3 OP2 O5' OP1 CONECT OP3 2 P HOP3 CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 C5M C6 CONECT C5M 4 C5 H71 H72 H73 CONECT C6 3 N1 C5 H6 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CA' CONECT CA' 4 O2' CB' HA'1 HA'2 CONECT CB' 4 CA' CC' HB'1 HB'2 CONECT CC' 4 CB' CD' HC'1 HC'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT CD' 4 CC' HD'1 HD'2 HD'3 CONECT OP1 1 P CONECT HOP3 1 OP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H6 1 C6 CONECT H2' 1 C2' CONECT HA'1 1 CA' CONECT HA'2 1 CA' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HC'1 1 CC' CONECT HC'2 1 CC' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HD'1 1 CD' CONECT HD'2 1 CD' CONECT HD'3 1 CD' END HET 2BT 49 HETSYN 2BT 2'-O-BUTYL-5-METHYLURIDINE HETNAM 2BT 2'-O-BUTYL-THYMIDINE FORMUL 2BT C14 H23 N2 O9 P1 RESIDUE 2BU 51 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 CB1 H6 CONECT CB1 4 N6 CB2 HB12 HB11 CONECT CB2 4 CB1 OH2 CB3 HB2 CONECT OH2 2 CB2 HO2 CONECT CB3 4 CB2 OH3 CB4 HB3 CONECT OH3 2 CB3 HO3 CONECT CB4 4 CB3 OH4 HB41 HB42 CONECT OH4 2 CB4 HO4 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2' H2'' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2 1 C2 CONECT H6 1 N6 CONECT HB12 1 CB1 CONECT HB11 1 CB1 CONECT HB2 1 CB2 CONECT HO2 1 OH2 CONECT HB3 1 CB3 CONECT HO3 1 OH3 CONECT HB41 1 CB4 CONECT HB42 1 CB4 CONECT HO4 1 OH4 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2BU 51 HETNAM 2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE MO HETNAM 2 2BU NO PHOSPHORIC ACID FORMUL 2BU C14 H22 N5 O9 P1 RESIDUE 2BV 53 CONECT O1 1 P CONECT P 4 O1 O2 C12 C11 CONECT O2 2 P H1 CONECT C12 4 P C13 H2 H3 CONECT C13 4 C12 C18 C14 H4 CONECT C18 4 C13 C17 H5 H6 CONECT C17 4 C18 C16 H7 H8 CONECT C16 4 C17 C15 H9 H28 CONECT C15 4 C16 C14 H10 H29 CONECT C14 4 C13 C15 H11 H12 CONECT C11 4 P C10 H13 H14 CONECT C10 4 C11 O3 C9 H15 CONECT O3 2 C10 H16 CONECT C9 4 C10 N H17 H18 CONECT N 3 C9 C2 H19 CONECT C2 4 N C1 C3 H21 CONECT C1 4 C2 H22 H23 H24 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 C7 H25 CONECT C7 3 C8 C6 H26 CONECT C6 3 C7 CL1 C5 CONECT CL1 1 C6 CONECT C5 3 C6 CL2 C4 CONECT CL2 1 C5 CONECT C4 3 C3 C5 H27 CONECT H1 1 O2 CONECT H2 1 C12 CONECT H3 1 C12 CONECT H4 1 C13 CONECT H5 1 C18 CONECT H6 1 C18 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C14 CONECT H12 1 C14 CONECT H13 1 C11 CONECT H14 1 C11 CONECT H15 1 C10 CONECT H16 1 O3 CONECT H17 1 C9 CONECT H18 1 C9 CONECT H19 1 N CONECT H21 1 C2 CONECT H22 1 C1 CONECT H23 1 C1 CONECT H24 1 C1 CONECT H25 1 C8 CONECT H26 1 C7 CONECT H27 1 C4 CONECT H28 1 C16 CONECT H29 1 C15 END HET 2BV 53 HETSYN 2BV CGP 54626 HETNAM 2BV (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophe HETNAM 2 2BV nyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid FORMUL 2BV C18 H28 Cl2 N1 O3 P1 RESIDUE 2BW 34 CONECT O3 2 P H1 CONECT P 4 O3 O4 C6 C3 CONECT O4 1 P CONECT C6 4 P C7 H2 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C3 4 P O2 O1 H11 CONECT O2 2 C3 C4 CONECT C4 4 O2 C5 H12 H13 CONECT C5 4 C4 H14 H15 H16 CONECT O1 2 C3 C2 CONECT C2 4 O1 C1 H17 H18 CONECT C1 4 C2 H19 H20 H21 CONECT H1 1 O3 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 C5 CONECT H16 1 C5 CONECT H17 1 C2 CONECT H18 1 C2 CONECT H19 1 C1 CONECT H20 1 C1 CONECT H21 1 C1 END HET 2BW 34 HETSYN 2BW CGP 35348 HETNAM 2BW (S)-(3-aminopropyl)(diethoxymethyl)phosphinic acid FORMUL 2BW C8 H20 N1 O4 P1 RESIDUE 2BX 27 CONECT O1 1 C1 CONECT C1 3 O1 O2 C2 CONECT O2 2 C1 H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 C6 O3 H4 CONECT C6 4 C3 N H5 H6 CONECT N 3 C6 C5 H7 CONECT C5 4 N C8 C7 C4 CONECT C8 4 C5 H9 H10 H11 CONECT C7 4 C5 H12 H13 H14 CONECT C4 4 C5 O3 H15 H16 CONECT O3 2 C3 C4 CONECT H1 1 O2 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 N CONECT H9 1 C8 CONECT H10 1 C8 CONECT H11 1 C8 CONECT H12 1 C7 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C4 CONECT H16 1 C4 END HET 2BX 27 HETSYN 2BX SCH50911 HETNAM 2BX [(2S)-5,5-dimethylmorpholin-2-yl]acetic acid FORMUL 2BX C8 H15 N1 O3 RESIDUE 2BY 28 CONECT CL 1 C3 CONECT C3 3 CL C2 C4 CONECT C2 3 C3 C1 H1 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C1 C7 CONECT C1 3 C2 C6 H4 CONECT C7 4 C6 C8 C9 H5 CONECT C8 4 C7 N H6 H7 CONECT N 3 C8 H8 H9 CONECT C9 4 C7 P H11 H12 CONECT P 4 C9 O1 O3 O2 CONECT O1 2 P H13 CONECT O3 1 P CONECT O2 2 P H14 CONECT H1 1 C2 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C1 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C9 CONECT H12 1 C9 CONECT H13 1 O1 CONECT H14 1 O2 END HET 2BY 28 HETSYN 2BY [(2R)-3-amino-2-(4-chlorophenyl)propyl]phosphonic acid HETNAM 2BY phaclofen FORMUL 2BY C9 H13 Cl1 N1 O3 P1 RESIDUE 2BZ 35 CONECT N3 2 C4 C2 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 C6 C12 CONECT C6 3 C5 C7 N8 CONECT C7 3 C6 C20 C24 CONECT C10 3 C9 C11 H10 CONECT C13 3 C1 C14 N15 CONECT C20 3 C7 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C24 3 C7 C23 CL25 CONECT C1 3 C13 C2 N8 CONECT C2 3 N3 C1 N16 CONECT N8 2 C6 C1 CONECT C9 3 C4 C10 H9 CONECT C11 3 C10 C12 N17 CONECT C12 3 C5 C11 H12 CONECT C14 4 C13 H14 H14A H14B CONECT N15 2 C13 N16 CONECT N16 2 C2 N15 CONECT N17 3 C11 O18 O19 CONECT O18 1 N17 CONECT O19 1 N17 CONECT C23 3 C22 C24 H23 CONECT CL25 1 C24 CONECT H10 1 C10 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H23 1 C23 END HET 2BZ 35 HETNAM 2BZ 5-(2-chlorophenyl)-3-methyl-7-nitropyrazolo[3,4-b][1,4] HETNAM 2 2BZ benzodiazepine FORMUL 2BZ C17 H10 Cl1 N5 O2 RESIDUE 2C0 26 CONECT CL 1 C8 CONECT C8 3 CL C7 C9 CONECT C7 3 C8 C6 H1 CONECT C6 3 C7 C5 H2 CONECT C9 3 C8 C10 H3 CONECT C10 3 C9 C5 H4 CONECT C5 3 C6 C10 C2 CONECT C2 4 C5 C1 C3 H5 CONECT C1 4 C2 N H6 H7 CONECT N 3 C1 H8 H9 CONECT C3 4 C2 C4 H11 H12 CONECT C4 3 C3 O2 O1 CONECT O2 2 C4 H13 CONECT O1 1 C4 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C2 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 N CONECT H9 1 N CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 O2 END HET 2C0 26 HETSYN 2C0 (3R)-4-amino-3-(4-chlorophenyl)butanoic acid HETNAM 2C0 baclofen FORMUL 2C0 C10 H12 Cl1 N1 O2 RESIDUE 2C1 49 CONECT N3 3 C5 S1 H1 CONECT C5 3 N3 N11 O20 CONECT C6 3 C15 N9 N11 CONECT C7 3 N12 N9 C16 CONECT C8 3 C13 C2 H2 CONECT C10 3 C13 S4 C23 CONECT N12 3 C7 C14 H3 CONECT C13 3 C8 C10 C25 CONECT C15 3 C6 C19 H4 CONECT C28 4 N22 H5 H6 H7 CONECT S1 4 N3 C2 O17 O18 CONECT C2 3 C8 S1 S4 CONECT S4 2 C10 C2 CONECT N9 2 C6 C7 CONECT N11 3 C5 C6 H8 CONECT C14 3 N12 O21 N22 CONECT C16 3 C7 C19 H9 CONECT O17 1 S1 CONECT O18 1 S1 CONECT C19 3 C15 C16 BR1 CONECT O20 1 C5 CONECT O21 1 C14 CONECT N22 3 C28 C14 H10 CONECT C23 4 C10 C27 H11 H12 CONECT BR1 1 C19 CONECT C25 4 C13 H13 H14 H15 CONECT O26 2 C27 C29 CONECT C27 4 C23 O26 H16 H17 CONECT C29 4 O26 H18 H19 H20 CONECT H1 1 N3 CONECT H2 1 C8 CONECT H3 1 N12 CONECT H4 1 C15 CONECT H5 1 C28 CONECT H6 1 C28 CONECT H7 1 C28 CONECT H8 1 N11 CONECT H9 1 C16 CONECT H10 1 N22 CONECT H11 1 C23 CONECT H12 1 C23 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C25 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C29 END HET 2C1 49 HETNAM 2C1 N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carb HETNAM 2 2C1 amoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonami HETNAM 3 2C1 de FORMUL 2C1 C16 H20 Br1 N5 O5 S2 RESIDUE 2C2 22 CONECT O10 2 C10 HO10 CONECT C10 3 O10 O11 C9 CONECT O11 1 C10 CONECT C9 4 C10 O8 O2 C8 CONECT O8 2 C9 HO8 CONECT O2 2 C9 C2 CONECT C2 3 O2 C1 C3 CONECT C1 3 C2 C7 C6 CONECT C7 3 C1 C8 H7 CONECT C8 3 C9 C7 H8 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT HO10 1 O10 CONECT HO8 1 O8 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2C2 22 HETNAM 2C2 (2S)-2-HYDROXY-2H-CHROMENE-2-CARBOXYLIC ACID FORMUL 2C2 C10 H8 O4 RESIDUE 2C3 59 CONECT N3 2 C4 C2 CONECT C4 3 N3 N7 O5 CONECT C6 4 O5 H1 H2 H3 CONECT C8 3 N9 N7 C1 CONECT C10 3 O11 N9 C12 CONECT C13 3 C1 C12 H4 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C17 C21 CL2 CONECT C24 3 C19 O25 N26 CONECT C28 4 C27 C29 H7 H8 CONECT O11 1 C10 CONECT N9 3 C8 C10 H9 CONECT N7 2 C4 C8 CONECT O5 2 C4 C6 CONECT C2 3 N3 C1 H10 CONECT C1 3 C8 C13 C2 CONECT C12 3 C10 C13 C14 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H11 CONECT C18 3 C17 C19 H12 CONECT CL2 1 C22 CONECT C19 3 C20 C24 C18 CONECT O25 1 C24 CONECT N26 3 C24 C27 H13 CONECT C27 4 C28 N26 C31 H14 CONECT C29 4 C28 N30 H15 H16 CONECT N30 3 C29 H17 H18 CONECT C31 3 C27 C32 C37 CONECT C32 3 C31 C33 H20 CONECT C33 3 C32 CL3 C35 CONECT CL3 1 C33 CONECT C35 3 C33 C36 H21 CONECT C36 3 C35 C37 H22 CONECT C37 3 C31 C36 H23 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 C28 CONECT H8 1 C28 CONECT H9 1 N9 CONECT H10 1 C2 CONECT H11 1 N16 CONECT H12 1 C18 CONECT H13 1 N26 CONECT H14 1 C27 CONECT H15 1 C29 CONECT H16 1 C29 CONECT H17 1 N30 CONECT H18 1 N30 CONECT H20 1 C32 CONECT H21 1 C35 CONECT H22 1 C36 CONECT H23 1 C37 END HET 2C3 59 HETNAM 2C3 N-(5-{[(1R)-3-amino-1-(3-chlorophenyl)propyl]carbamoyl} HETNAM 2 2C3 -2-chlorophenyl)-2-methoxy-7-oxo-7,8-dihydropyrido[2,3- HETNAM 3 2C3 d]pyrimidine-6-carboxamide FORMUL 2C3 C25 H22 Cl2 N6 O4 RESIDUE 2C4 40 CONECT N3 2 C4 C2 CONECT C4 3 N3 N7 O5 CONECT C6 4 O5 H1 H2 H3 CONECT C8 3 N9 N7 C1 CONECT C10 3 O11 N9 C12 CONECT C13 3 C1 C12 H4 CONECT C17 3 C22 N16 C18 CONECT C20 3 C21 C19 H5 CONECT C21 3 C20 C22 H6 CONECT C22 3 C17 C21 CL2 CONECT C24 3 C19 O25 O26 CONECT O11 1 C10 CONECT N9 3 C8 C10 H7 CONECT N7 2 C4 C8 CONECT O5 2 C4 C6 CONECT C2 3 N3 C1 H8 CONECT C1 3 C8 C13 C2 CONECT C12 3 C10 C13 C14 CONECT C14 3 C12 O15 N16 CONECT O15 1 C14 CONECT N16 3 C17 C14 H9 CONECT C18 3 C17 C19 H10 CONECT CL2 1 C22 CONECT C19 3 C20 C24 C18 CONECT O25 1 C24 CONECT O26 2 C24 C27 CONECT C27 4 O26 H11 H12 H13 CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C13 CONECT H5 1 C20 CONECT H6 1 C21 CONECT H7 1 N9 CONECT H8 1 C2 CONECT H9 1 N16 CONECT H10 1 C18 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C27 END HET 2C4 40 HETNAM 2C4 methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[ HETNAM 2 2C4 2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate FORMUL 2C4 C17 H13 Cl1 N4 O5 RESIDUE 2C5 50 CONECT O2 2 C38 C1 CONECT C38 4 O2 C40 C12 HC38 CONECT C40 3 C38 C43 C47 CONECT C43 3 C40 C44 HC43 CONECT C44 3 C43 C45 HC44 CONECT C45 3 C44 C46 C65 CONECT C46 3 C45 C47 HC46 CONECT C47 3 C40 C46 HC47 CONECT C52 3 C53 C2 HC52 CONECT C53 3 C52 CL1 C7 CONECT CL1 1 C53 CONECT C65 2 C45 N1 CONECT C7 3 C53 C3 HC7 CONECT N1 1 C65 CONECT C2 3 C52 C4 HC2 CONECT C3 3 C7 C4 C13 CONECT C4 3 C2 C3 HC4 CONECT C1 4 O2 C11 HC11 HC12 CONECT N3 2 C10 C5 CONECT C10 3 N3 C12 HC10 CONECT C12 3 C38 C10 N4 CONECT N4 3 C12 C5 C15 CONECT C5 3 N3 N4 HC5 CONECT C15 4 N4 H151 H152 H153 CONECT N2 2 C11 C6 CONECT C11 3 C1 N2 C13 CONECT C13 3 C3 C11 C14 CONECT C14 3 C13 C17 HC14 CONECT C17 3 C14 C6 C9 CONECT C6 3 N2 C17 CL2 CONECT C9 2 C17 N5 CONECT N5 1 C9 CONECT CL2 1 C6 CONECT HC38 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC46 1 C46 CONECT HC47 1 C47 CONECT HC52 1 C52 CONECT HC7 1 C7 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC11 1 C1 CONECT HC12 1 C1 CONECT HC10 1 C10 CONECT HC5 1 C5 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 CONECT HC14 1 C14 END HET 2C5 50 HETNAM 2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-MET HETNAM 2 2C5 HYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE FORMUL 2C5 C25 H17 Cl2 N5 O1 RESIDUE 2C6 59 CONECT N1 3 C9 C8 H1 CONECT C9 3 N1 O1 C10 CONECT O1 1 C9 CONECT C10 3 C9 C11 C7 CONECT C11 3 C10 C15 H2 CONECT C15 3 C11 C16 H3 CONECT C16 3 C15 C17 H4 CONECT C17 3 C16 C7 H5 CONECT C7 3 C10 C17 N2 CONECT N2 2 C7 C8 CONECT C8 3 N1 N2 S1 CONECT S1 2 C8 C12 CONECT C18 3 N4 O2 C5 CONECT N4 2 C18 N5 CONECT N5 2 N4 C19 CONECT C19 3 N5 C20 O2 CONECT C20 3 C19 C21 C25 CONECT O2 2 C18 C19 CONECT C21 3 C20 C22 H6 CONECT C22 3 C21 C23 H7 CONECT C23 3 C22 C24 H8 CONECT C24 3 C23 C25 H9 CONECT C25 3 C20 C24 H10 CONECT C1 4 C2 C6 H11 H12 CONECT C2 4 C1 C3 N3 H13 CONECT C3 4 C2 C4 H14 H15 CONECT C4 4 C3 C5 H16 H17 CONECT C5 4 C18 C4 C6 H18 CONECT C6 4 C1 C5 H19 H20 CONECT C12 4 S1 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 3 C13 O3 N3 CONECT O3 1 C14 CONECT N3 3 C2 C14 H25 CONECT H1 1 N1 CONECT H2 1 C11 CONECT H3 1 C15 CONECT H4 1 C16 CONECT H5 1 C17 CONECT H6 1 C21 CONECT H7 1 C22 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C25 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C5 CONECT H19 1 C6 CONECT H20 1 C6 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 N3 END HET 2C6 59 HETNAM 2C6 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans HETNAM 2 2C6 -4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamid HETNAM 3 2C6 e FORMUL 2C6 C25 H25 N5 O3 S1 RESIDUE 2C7 45 CONECT CAE 4 CAA CAF HAE HAEA CONECT CAA 4 CAE CAB HAA HAAA CONECT CAB 4 CAA CAC HAB HABA CONECT CAC 4 CAB CAD HAC HACA CONECT CAD 4 CAC CAG HAD HADA CONECT CAG 4 CAD CAF HAG HAGA CONECT CAF 4 CAE CAG CAH HAF CONECT CAH 4 CAF CAI HAH HAHA CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAK HAJ CONECT SAP 4 CAI OAO OAW CAQ CONECT OAO 1 SAP CONECT OAW 1 SAP CONECT CAQ 3 SAP CAR CAK CONECT CAR 3 CAQ CAS HAR CONECT CAK 3 CAJ CAQ CAL CONECT CAL 3 CAK CAM HAL CONECT CAM 3 CAL CAS HAM CONECT CAS 3 CAR CAM OAT CONECT OAT 2 CAS SAU CONECT SAU 4 OAT OAA OAN NAV CONECT OAA 1 SAU CONECT OAN 1 SAU CONECT NAV 3 SAU HNAV HNAA CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HAG 1 CAG CONECT HAGA 1 CAG CONECT HAF 1 CAF CONECT HAH 1 CAH CONECT HAHA 1 CAH CONECT HAJ 1 CAJ CONECT HAR 1 CAR CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HNAV 1 NAV CONECT HNAA 1 NAV END HET 2C7 45 HETNAM 2C7 2-(cycloheptylmethyl)-1,1-dioxido-1-benzothiophen-6-yl HETNAM 2 2C7 sulfamate FORMUL 2C7 C16 H21 N1 O5 S2 RESIDUE 2C8 52 CONECT N1 3 C1 C8 H1 CONECT C1 3 N1 O1 C2 CONECT O1 1 C1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 H5 CONECT C7 3 C2 C6 N2 CONECT N2 2 C7 C8 CONECT C8 3 N1 N2 C9 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C11 H8 H9 CONECT C11 3 C10 O2 N3 CONECT O2 1 C11 CONECT N3 3 C11 C12 H10 CONECT C12 3 N3 C13 C15 CONECT C13 3 C12 C14 H11 CONECT C14 3 C13 C17 H12 CONECT C15 3 C12 C16 H13 CONECT C16 3 C15 C17 H14 CONECT C18 3 C17 N4 O3 CONECT C17 3 C14 C16 C18 CONECT N4 2 C18 N5 CONECT N5 2 N4 C19 CONECT C19 3 N5 C20 O3 CONECT C20 3 C19 C21 C25 CONECT O3 2 C18 C19 CONECT C21 3 C20 C22 H15 CONECT C22 3 C21 C23 H16 CONECT C23 3 C22 C24 H17 CONECT C24 3 C23 C25 H18 CONECT C25 3 C20 C24 H19 CONECT H1 1 N1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N3 CONECT H11 1 C13 CONECT H12 1 C14 CONECT H13 1 C15 CONECT H14 1 C16 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C24 CONECT H19 1 C25 END HET 2C8 52 HETNAM 2C8 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3 HETNAM 2 2C8 ,4-oxadiazol-2-yl)phenyl]propanamide FORMUL 2C8 C25 H19 N5 O3 RESIDUE 2C9 19 CONECT CAA 4 CAG H1 H2 H3 CONECT CAG 3 CAA CAE CAI CONECT CAE 3 CAG CAD H4 CONECT CAD 3 CAE CAF H5 CONECT CAF 3 CAD CAH H6 CONECT CAH 3 CAF NAB CAI CONECT NAB 3 CAH H7 H8 CONECT CAI 3 CAG CAH NAC CONECT NAC 3 CAI H9 H10 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAE CONECT H5 1 CAD CONECT H6 1 CAF CONECT H7 1 NAB CONECT H8 1 NAB CONECT H9 1 NAC CONECT H10 1 NAC END HET 2C9 19 HETNAM 2C9 3-methylbenzene-1,2-diamine FORMUL 2C9 C7 H10 N2 RESIDUE 2CA 67 CONECT S1 4 O1 O2 C23 N05 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O4 1 C8 CONECT O5 1 C14 CONECT O6 2 C15 C21 CONECT N2 3 C8 C01 HN2 CONECT N3 3 C9 C14 HN3 CONECT N4 2 C23 C27 CONECT C8 3 O4 N2 C9 CONECT C9 4 N3 C8 C10 HC9 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 H121 H122 H123 CONECT C13 4 C11 H131 H132 H133 CONECT C14 3 O5 N3 C15 CONECT C15 3 O6 C14 C16 CONECT C16 3 C15 C22 H16 CONECT C17 3 C18 C22 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 O6 C20 C22 CONECT C22 3 C16 C17 C21 CONECT C23 3 S1 N4 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 N4 C26 H27 CONECT C01 4 N2 C02 C07 H01 CONECT C02 4 C01 C03 H021 H022 CONECT C03 4 C02 C04 H031 H032 CONECT C04 4 C03 N05 H041 H042 CONECT N05 3 S1 C04 C06 CONECT C06 4 N05 C07 H061 H062 CONECT O08 1 C07 CONECT C07 3 C01 C06 O08 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H11 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H01 1 C01 CONECT H021 1 C02 CONECT H022 1 C02 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H041 1 C04 CONECT H042 1 C04 CONECT H061 1 C06 CONECT H062 1 C06 END HET 2CA 67 HETNAM 2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-( HETNAM 2 2CA PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE FORMUL 2CA C26 H30 N4 O6 S RESIDUE 2CB 57 CONECT CAN 4 CAL NAZ HAN1 HAN2 CONECT CAL 4 CAN NAY HAL1 HAL2 CONECT NAY 3 CAL CAC CAM CONECT CAC 4 NAY HAC1 HAC2 HAC3 CONECT CAM 4 NAY CAO HAM1 HAM2 CONECT CAO 4 CAM NAZ HAO1 HAO2 CONECT NAZ 3 CAN CAO CAK CONECT CAK 4 NAZ CAJ HAK1 HAK2 CONECT CAJ 4 CAK NAR HAJ1 HAJ2 CONECT NAR 3 CAJ CAU HAR CONECT CAU 3 NAR CAG NAP CONECT CAG 3 CAU CAH HAG CONECT CAH 3 CAG CAV HAH CONECT NAP 2 CAU CAI CONECT CAI 3 NAP CAV HAI CONECT CAV 3 CAH CAI SBB CONECT SBB 4 CAV OAE OAF NAS CONECT OAE 1 SBB CONECT OAF 1 SBB CONECT NAS 3 SBB CAX HAS CONECT CAX 3 NAS CAW CAT CONECT CAW 3 CAX CAB NBA CONECT CAB 4 CAW HAB1 HAB2 HAB3 CONECT NBA 3 CAW CAD NAQ CONECT CAD 4 NBA HAD1 HAD2 HAD3 CONECT NAQ 2 NBA CAT CONECT CAT 3 CAX NAQ CAA CONECT CAA 4 CAT HAA1 HAA2 HAA3 CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAK1 1 CAK CONECT HAK2 1 CAK CONECT HAJ1 1 CAJ CONECT HAJ2 1 CAJ CONECT HAR 1 NAR CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAS 1 NAS CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HAD3 1 CAD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 2CB 57 HETNAM 2CB 6-{[2-(4-METHYLPIPERAZIN-1-YL)ETHYL]AMINO}-N-(1,3,5-TRI HETNAM 2 2CB METHYL-1H-PYRAZOL-4-YL)PYRIDINE-3-SULFONAMIDE FORMUL 2CB C18 H29 N7 O2 S1 RESIDUE 2CC 44 CONECT CL1 1 C16 CONECT C16 3 CL1 C15 C17 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 C11 CONECT C17 3 C16 C12 N2 CONECT N2 3 C17 C18 HN2 CONECT C18 3 N2 C11 H18 CONECT C11 3 C12 C18 C10 CONECT C10 3 C11 C9 C7 CONECT C9 3 C10 C26 N1 CONECT C26 3 C9 O28 O27 CONECT O28 1 C26 CONECT O27 2 C26 HO27 CONECT N1 3 C9 C8 HN1 CONECT C8 3 N1 C29 C7 CONECT C29 3 C8 O32 O30 CONECT O32 2 C29 HO32 CONECT O30 1 C29 CONECT C7 3 C10 C8 C6 CONECT C6 3 C7 C19 C5 CONECT C19 3 C6 N3 H19 CONECT N3 3 C19 C20 HN3 CONECT C20 3 N3 C5 C1 CONECT C5 3 C6 C20 C4 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 H2 CONECT C1 3 C20 C2 CL2 CONECT CL2 1 C1 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H18 1 C18 CONECT HO27 1 O27 CONECT HO32 1 O32 CONECT H19 1 C19 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT HN3 1 N3 END HET 2CC 44 HETSYN 2CC 11,11'-Dichlorochromopyrrolic Acid HETNAM 2CC 3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarbox HETNAM 2 2CC ylic acid FORMUL 2CC C22 H13 Cl2 N3 O4 RESIDUE 2CD 60 CONECT CAA 4 CAU HAA1 HAA2 HAA3 CONECT CAB 4 CAV HAB1 HAB2 HAB3 CONECT CAC 4 NBE HAC1 HAC2 HAC3 CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CLF 1 CAW CONECT CLG 1 CAX CONECT CAH 3 CAI C14 HAH CONECT CAI 3 CAH CAY HAI CONECT CAJ 3 CAW CAZ HAJ CONECT CAK 3 CAX CAZ HAK CONECT CAL 3 CAY CBA HAL CONECT CAN 4 CAP NAS HAN1 HAN2 CONECT CAM 4 CAO NAS HAM1 HAM2 CONECT CAP 4 CAN HAP1 HAP2 HAP3 CONECT CAO 4 CAM HAO1 HAO2 HAO3 CONECT NAR 2 CAU NBE CONECT NAS 3 CAN CAM C16 CONECT NAT 3 CBB SBF HAT CONECT CAU 3 CAA NAR CBB CONECT CAV 3 CAB CBB NBE CONECT CAW 3 CLF CAJ CBC CONECT CAX 3 CLG CAK CBC CONECT CAY 3 CAI CAL CAZ CONECT CAZ 3 CAJ CAK CAY CONECT CBA 3 CAL C14 C16 CONECT CBB 3 NAT CAU CAV CONECT CBC 3 CAW CAX SBF CONECT C14 3 CAH CBA H14 CONECT NBE 3 CAC NAR CAV CONECT C16 4 NAS CBA H161 H162 CONECT SBF 4 OAD OAE NAT CBC CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAC1 1 CAC CONECT HAC2 1 CAC CONECT HAC3 1 CAC CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT H14 1 C14 CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAO1 1 CAO CONECT HAO2 1 CAO CONECT HAO3 1 CAO CONECT HAN1 1 CAN CONECT HAN2 1 CAN CONECT HAP1 1 CAP CONECT HAP2 1 CAP CONECT HAP3 1 CAP CONECT H161 1 C16 CONECT H162 1 C16 CONECT HAT 1 NAT END HET 2CD 60 HETNAM 2CD 3,5-DICHLORO-3'-[(DIETHYLAMINO)METHYL]-N-(1,3,5-TRIMETH HETNAM 2 2CD YL-1H-PYRAZOL-4-YL)BIPHENYL-4-SULFONAMIDE FORMUL 2CD C23 H28 Cl2 N4 O2 S1 RESIDUE 2CE 68 CONECT C1 3 C2 C6 CL7 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 S8 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT CL7 1 C1 CONECT S8 2 C4 C9 CONECT C9 4 S8 C10 H9C1 H9C2 CONECT C10 3 C9 O11 N12 CONECT O11 1 C10 CONECT N12 3 C10 C13 H12 CONECT C13 4 N12 C14 C25 H13 CONECT C14 4 C13 C15 H141 H142 CONECT C15 3 C14 C16 C20 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 N21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C15 C19 H20 CONECT N21 3 C18 C22 H21 CONECT C22 3 N21 N23 N24 CONECT N23 2 C22 H23 CONECT N24 3 C22 H241 H242 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 H281 H282 CONECT C29 4 C28 O30 H291 H292 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 H311 H312 CONECT C32 4 C31 O33 H321 H322 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 H341 H342 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 H371 H372 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 N21 CONECT H23 1 N23 CONECT H241 1 N24 CONECT H242 1 N24 CONECT H27 1 N27 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 CONECT H371 1 N37 CONECT H372 1 N37 END HET 2CE 68 HETNAM 2CE N-[2-(2-CARBAMOYLMETHOXY-ETHOXY)-ETHYL]-2-[2-(4-CHLORO- HETNAM 2 2CE PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PRO HETNAM 3 2CE PIONAMIDE FORMUL 2CE C24 H31 Cl1 N6 O5 S1 RESIDUE 2CF 52 CONECT F 1 C1 CONECT C1 3 F C2 C15 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 C5 H3 H3A CONECT C4 4 C2 H4 H4A H4B CONECT C5 4 C3 C6 H5 H5A CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C14 CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT PA 4 O1A O2A O3A OB4 CONECT PB 4 OB1 OB2 OB3 OB4 CONECT C10 3 C9 C11 H10 CONECT C11 3 C10 C12 C13 CONECT C12 4 C11 H12 H12A H12B CONECT C13 4 C11 H13 H13A H13B CONECT C14 4 C7 H14 H14A H14B CONECT C15 4 C1 O1A H15 H15A CONECT O1A 2 PA C15 CONECT O2A 1 PA CONECT O3A 2 PA HO3A CONECT OB1 2 PB HOB1 CONECT OB2 1 PB CONECT OB3 2 PB HOB3 CONECT OB4 2 PA PB CONECT H3 1 C3 CONECT H3A 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H4B 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H12B 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H13B 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT HO3A 1 O3A CONECT HOB1 1 OB1 CONECT HOB3 1 OB3 END HET 2CF 52 HETNAM 2CF (2E,6E)-2-fluoro-3,7,11-trimethyldodeca-2,6,10-trien-1- HETNAM 2 2CF yl trihydrogen diphosphate FORMUL 2CF C15 H27 F1 O7 P2 RESIDUE 2CG 23 CONECT N 3 CA HN1 HN2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HOXT CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 CG2 HG1 CONECT CD1 3 CG1 O11 O12 CONECT O11 1 CD1 CONECT O12 2 CD1 HO12 CONECT CG2 4 CB CG1 CD2 HG2 CONECT CD2 3 CG2 O21 O22 CONECT O21 2 CD2 HO21 CONECT O22 1 CD2 CONECT HN1 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT HOXT 1 OXT CONECT HB 1 CB CONECT HG1 1 CG1 CONECT HO12 1 O12 CONECT HG2 1 CG2 CONECT HO21 1 O21 END HET 2CG 23 HETSYN 2CG (2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine; DCG HETSYN 2 2CG IV HETNAM 2CG (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-di HETNAM 2 2CG carboxylic acid FORMUL 2CG C7 H9 N O6 RESIDUE 2CH 13 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL8 CONECT O 2 C1 H CONECT CL8 1 C6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H 1 O END HET 2CH 13 HETNAM 2CH 2-CHLOROPHENOL FORMUL 2CH C6 H5 Cl1 O1 RESIDUE 2CJ 63 CONECT OAA 1 CAX CONECT OAB 1 CAY CONECT OAC 2 CAX H32 CONECT CAD 3 CAF CAG HAD CONECT CAE 3 CAH CAI HAE CONECT CAF 3 CAD CAJ HAF CONECT CAG 3 CAD CAK HAG CONECT CAH 3 CAE CAL HAH CONECT CAI 3 CAE CAM HAI CONECT CAJ 3 CAF CAZ HAJ CONECT CAK 3 CAG CAZ HAK CONECT CAL 3 CAH CBA HAL CONECT CAM 3 CAI CBA HAM CONECT CAN 4 CAO CAT HAN HANA CONECT CAO 4 CAN CAU HAO HAOA CONECT CAP 4 CAR NBC HAP HAPA CONECT CAQ 4 CAS NBC HAQ HAQA CONECT CAR 4 CAP NBD HAR HARA CONECT CAS 4 CAQ NBD HAS HASA CONECT CAT 4 CAN CBE HAT HATA CONECT CAU 4 CAO CBE HAU HAUA CONECT CAV 4 CAX CBE HAV HAVA CONECT CAW 4 CAY CBE HAW HAWA CONECT CAX 3 OAA OAC CAV CONECT CAY 3 OAB CAW NBC CONECT CAZ 3 CAJ CAK CBB CONECT CBA 3 CAL CAM CBB CONECT CBB 4 CAZ CBA NBD HBB CONECT NBC 3 CAP CAQ CAY CONECT NBD 3 CAR CAS CBB CONECT CBE 4 CAT CAU CAV CAW CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT HAT 1 CAT CONECT HATA 1 CAT CONECT HAU 1 CAU CONECT HAUA 1 CAU CONECT HAV 1 CAV CONECT HAVA 1 CAV CONECT HAW 1 CAW CONECT HAWA 1 CAW CONECT HBB 1 CBB CONECT H32 1 OAC END HET 2CJ 63 HETNAM 2CJ (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyc HETNAM 2 2CJ lopentyl)acetic acid FORMUL 2CJ C26 H32 N2 O3 RESIDUE 2CK 21 CONECT CAE 4 CAF NAH H1 H2 CONECT CAF 4 CAE CAI H3 H4 CONECT CAI 3 CAF CAC CAJ CONECT CAC 3 CAI CAA H5 CONECT CAA 3 CAC CAB H6 CONECT CAB 3 CAA CAD H7 CONECT CAD 3 CAB CAJ H8 CONECT CAJ 3 CAI CAD CAG CONECT CAG 4 CAJ NAH H9 H10 CONECT NAH 3 CAE CAG H11 CONECT H1 1 CAE CONECT H2 1 CAE CONECT H3 1 CAF CONECT H4 1 CAF CONECT H5 1 CAC CONECT H6 1 CAA CONECT H7 1 CAB CONECT H8 1 CAD CONECT H9 1 CAG CONECT H10 1 CAG CONECT H11 1 NAH END HET 2CK 21 HETNAM 2CK 1,2,3,4-tetrahydroisoquinoline FORMUL 2CK C9 H11 N1 RESIDUE 2CL 18 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 CL1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 CL2 CONECT C7 4 C1 C8 H71 H72 CONECT C8 3 C7 O1 O2 CONECT CL1 1 C2 CONECT CL2 1 C6 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT HO2 1 O2 END HET 2CL 18 HETNAM 2CL (2,6-DICHLOROPHENYL)ACETIC ACID FORMUL 2CL C8 H6 Cl2 O2 RESIDUE 2CM 17 CONECT C1 3 C2 C3 N4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 CL8 CONECT N4 3 C1 HN41 HN42 CONECT C5 3 C2 C9 HC5 CONECT C6 4 C2 HC61 HC62 HC63 CONECT C7 3 C3 C9 HC7 CONECT CL8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HC5 1 C5 CONECT HC61 1 C6 CONECT HC62 1 C6 CONECT HC63 1 C6 CONECT HC7 1 C7 CONECT HC9 1 C9 END HET 2CM 17 HETNAM 2CM 2-CHLORO-6-METHYL-ANILINE FORMUL 2CM C7 H8 Cl1 N1 RESIDUE 2CN 54 CONECT CAA 4 CAL HAA HAAA HAAB CONECT OAB 2 CAV H27 CONECT OAC 1 CAV CONECT BRAD 1 CAW CONECT CAE 3 CAF CAH HAE CONECT CAF 3 CAE CAX HAF CONECT CAG 3 CAI CAW HAG CONECT CAH 3 CAE CAY HAH CONECT CAI 3 CAG CAZ HAI CONECT CAJ 3 CAX CAY HAJ CONECT CAK 3 CAW CBA HAK CONECT CAL 4 CAA CAM HAL HALA CONECT CAM 4 CAL CAN HAM HAMA CONECT CAN 4 CAM CAO HAN HANA CONECT CAO 4 CAN CAP HAO HAOA CONECT CAP 4 CAO CAQ HAP HAPA CONECT CAQ 4 CAP CAR HAQ HAQA CONECT CAR 4 CAQ OAT HAR HARA CONECT CAS 4 SAU CAX HAS HASA CONECT OAT 2 CAR CAY CONECT SAU 2 CAS CAZ CONECT CAV 3 OAB OAC CBA CONECT CAW 3 BRAD CAG CAK CONECT CAX 3 CAF CAJ CAS CONECT CAY 3 CAH CAJ OAT CONECT CAZ 3 CAI SAU CBA CONECT CBA 3 CAK CAV CAZ CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HALA 1 CAL CONECT HAM 1 CAM CONECT HAMA 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HAO 1 CAO CONECT HAOA 1 CAO CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAR 1 CAR CONECT HARA 1 CAR CONECT HAS 1 CAS CONECT HASA 1 CAS CONECT H27 1 OAB END HET 2CN 54 HETNAM 2CN 5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid FORMUL 2CN C22 H27 Br1 O3 S1 RESIDUE 2CO 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB OD CONECT OD 2 SG OE CONECT OE 2 OD HE CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 OE CONECT HXT 1 OXT END HET 2CO 16 HETNAM 2CO S-HYDROPEROXYCYSTEINE FORMUL 2CO C3 H7 N O4 S RESIDUE 2CP 96 CONECT C8 3 N9 N7 H8 CONECT N9 3 C8 C4 C1' CONECT C4 3 N9 C5 N3 CONECT C5 3 C4 N7 C6 CONECT N7 2 C8 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 H61 H62 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO'2 CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' P3 CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5'1 H5'2 CONECT O5' 2 C5' P1 CONECT P1 4 O5' O11 O12 O6 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O6 2 P1 P2 CONECT P2 4 O6 O21 O22 O7 CONECT O21 1 P2 CONECT O22 2 P2 H22 CONECT O7 2 P2 CPB CONECT CPB 4 O7 CPA HB1 HB2 CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA HP91 HP92 HP93 CONECT CP8 4 CPA HP81 HP82 HP83 CONECT OP3 2 CP7 HOP3 CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 HP51 HP52 CONECT CP4 4 CP5 CP3 HP41 HP42 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 HP21 HP22 CONECT CP1 4 CP2 S HP11 HP12 CONECT P3 4 O3' O31 O32 O33 CONECT O31 1 P3 CONECT O32 2 P3 H32 CONECT O33 2 P3 H33 CONECT S 2 CP1 CS1 CONECT CS1 4 S CS2 HS11 HS12 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 HS31 HS32 HS33 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 HOS5 CONECT H8 1 C8 CONECT H2 1 C2 CONECT H61 1 N6 CONECT H62 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT HO'2 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT HB1 1 CPB CONECT HB2 1 CPB CONECT HP7 1 CP7 CONECT HP91 1 CP9 CONECT HP92 1 CP9 CONECT HP93 1 CP9 CONECT HP81 1 CP8 CONECT HP82 1 CP8 CONECT HP83 1 CP8 CONECT HOP3 1 OP3 CONECT HN2 1 NP2 CONECT HP51 1 CP5 CONECT HP52 1 CP5 CONECT HP41 1 CP4 CONECT HP42 1 CP4 CONECT HN1 1 NP1 CONECT HP21 1 CP2 CONECT HP22 1 CP2 CONECT HP11 1 CP1 CONECT HP12 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT HS11 1 CS1 CONECT HS12 1 CS1 CONECT HS2 1 CS2 CONECT HS31 1 CS3 CONECT HS32 1 CS3 CONECT HS33 1 CS3 CONECT HOS5 1 OS5 END HET 2CP 96 HETNAM 2CP 2-CARBOXYPROPYL-COENZYME A FORMUL 2CP C25 H42 N7 O18 P3 S1 RESIDUE 2CQ 19 CONECT NAB 3 CAH H1 H2 CONECT CAH 3 NAB CAE CAI CONECT CAE 3 CAH CAG H3 CONECT CAG 3 CAE CAA CAJ CONECT CAA 4 CAG H4 H5 H6 CONECT CAJ 3 CAG CL CAF CONECT CL 1 CAJ CONECT CAF 3 CAJ CAI H7 CONECT CAI 3 CAH CAF NAC CONECT NAC 3 CAI H8 H9 CONECT H1 1 NAB CONECT H2 1 NAB CONECT H3 1 CAE CONECT H4 1 CAA CONECT H5 1 CAA CONECT H6 1 CAA CONECT H7 1 CAF CONECT H8 1 NAC CONECT H9 1 NAC END HET 2CQ 19 HETNAM 2CQ 4-chloro-5-methylbenzene-1,2-diamine FORMUL 2CQ C7 H9 Cl1 N2 RESIDUE 2CR 78 CONECT C1 4 C2 C5 C6 H1 CONECT C2 4 C1 C3 C30 H2 CONECT C3 4 C2 C4 H3 H4 CONECT C4 4 C3 C5 H5 H6 CONECT C5 4 C1 C4 H7 H8 CONECT C6 4 C1 C7 O29 H9 CONECT C7 4 C6 C8 H10 H11 CONECT C8 3 C7 C9 H12 CONECT C9 3 C8 C10 H14 CONECT C10 3 C9 C11 H16 CONECT C11 3 C10 C12 C13 CONECT C12 2 C11 N35 CONECT C13 4 C11 C14 O33 H17 CONECT C14 4 C13 C15 C16 H18 CONECT C15 4 C14 H19 H20 H21 CONECT C16 4 C14 C17 H22 H23 CONECT C17 4 C16 C18 C19 H24 CONECT C18 4 C17 H25 H26 H27 CONECT C19 4 C17 C20 H28 H29 CONECT C20 4 C19 C21 C22 H30 CONECT C21 4 C20 H31 H32 H33 CONECT C22 4 C20 C23 H34 H35 CONECT C23 4 C22 C24 C25 H36 CONECT C24 4 C23 H37 H38 H39 CONECT C25 4 C23 C26 O34 H40 CONECT C26 4 C25 C27 H41 H42 CONECT C27 3 C26 O28 O29 CONECT O28 1 C27 CONECT O29 2 C6 C27 CONECT C30 3 C2 O31 O32 CONECT O31 2 C30 H43 CONECT O32 1 C30 CONECT O33 2 C13 H44 CONECT O34 2 C25 H45 CONECT N35 1 C12 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C3 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C5 CONECT H8 1 C5 CONECT H9 1 C6 CONECT H10 1 C7 CONECT H11 1 C7 CONECT H12 1 C8 CONECT H14 1 C9 CONECT H16 1 C10 CONECT H17 1 C13 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C15 CONECT H22 1 C16 CONECT H23 1 C16 CONECT H24 1 C17 CONECT H25 1 C18 CONECT H26 1 C18 CONECT H27 1 C18 CONECT H28 1 C19 CONECT H29 1 C19 CONECT H30 1 C20 CONECT H31 1 C21 CONECT H32 1 C21 CONECT H33 1 C21 CONECT H34 1 C22 CONECT H35 1 C22 CONECT H36 1 C23 CONECT H37 1 C24 CONECT H38 1 C24 CONECT H39 1 C24 CONECT H40 1 C25 CONECT H41 1 C26 CONECT H42 1 C26 CONECT H43 1 O31 CONECT H44 1 O33 CONECT H45 1 O34 END HET 2CR 78 HETSYN 2CR Borrelidin HETNAM 2CR (1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,1 HETNAM 2 2CR 6-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctade HETNAM 3 2CR ca-4,6-dien-2-yl]cyclopentanecarboxylic acid FORMUL 2CR C28 H43 N1 O6 RESIDUE 2CS 76 CONECT C1 4 C2 H11 H12A H13A CONECT C2 4 C1 C3 C7 C6 CONECT C3 3 C2 O4 O5 CONECT O4 1 C3 CONECT O5 2 C3 HO5 CONECT C7 4 C2 C8 H71 H72 CONECT C8 3 C7 C36 N9 CONECT C10 4 C11 N9 H101 H102 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C16 H13 CONECT C14 3 C11 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C13 C15 CL17 CONECT C19 3 C20 C18 H19 CONECT C20 3 C19 C23 H20 CONECT C21 3 C22 C18 C36 CONECT C22 3 C21 C23 H22 CONECT C27 3 C28 C26 H27 CONECT C30 3 C31 C29 N35 CONECT C31 3 C30 C32 H31 CONECT C32 3 C31 C33 H32 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C29 H34 CONECT C28 3 C27 C29 H28 CONECT C29 3 C30 C34 C28 CONECT N35 2 C30 C26 CONECT C26 3 C27 N35 C25 CONECT C25 4 C26 O24 H251 H252 CONECT O24 2 C25 C23 CONECT C23 3 C20 C22 O24 CONECT C18 3 C19 C21 N9 CONECT C36 3 C8 C21 S37 CONECT S37 2 C36 C38 CONECT C38 4 S37 C41 C39 C40 CONECT C41 4 C38 H411 H412 H413 CONECT C39 4 C38 H391 H392 H393 CONECT C40 4 C38 H401 H402 H403 CONECT C6 4 C2 H61 H62 H63 CONECT N9 3 C8 C10 C18 CONECT CL17 1 C16 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H13A 1 C1 CONECT HO5 1 O5 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H28 1 C28 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H413 1 C41 CONECT H391 1 C39 CONECT H392 1 C39 CONECT H393 1 C39 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H403 1 C40 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2CS 76 HETNAM 2CS 3-[3-(TERT-BUTYLTHIO)-1-(4-CHLOROBENZYL)-5-(QUINOLIN-2- HETNAM 2 2CS YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID FORMUL 2CS C34 H35 Cl1 N2 O3 S1 RESIDUE 2CT 43 CONECT CAA 4 OAP HAA HAAA HAAB CONECT CAB 4 OAQ HAB HABA HABB CONECT OAC 1 CAS CONECT OAD 2 PAY HOAD CONECT OAE 2 PAY HOAE CONECT OAF 1 PAY CONECT CAG 3 CAH CAI HAG CONECT CAH 3 CAG CAK HAH CONECT CAI 3 CAG CAW HAI CONECT CAJ 3 CAL CAT HAJ CONECT CAK 3 CAH CAX HAK CONECT CAL 3 CAJ CAV HAL CONECT CAM 3 CAT CAU HAM CONECT CAN 4 OAR CAS HAN HANA CONECT NAO 3 CAS CAU HNAO CONECT OAP 2 CAA CAT CONECT OAQ 2 CAB CAV CONECT OAR 2 CAN CAW CONECT CAS 3 OAC CAN NAO CONECT CAT 3 CAJ CAM OAP CONECT CAU 3 CAM NAO CAV CONECT CAV 3 CAL OAQ CAU CONECT CAW 3 CAI OAR CAX CONECT CAX 3 CAK CAW PAY CONECT PAY 4 OAD OAE OAF CAX CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HOAD 1 OAD CONECT HOAE 1 OAE CONECT HAG 1 CAG CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAN 1 CAN CONECT HANA 1 CAN CONECT HNAO 1 NAO END HET 2CT 43 HETNAM 2CT (2-{2-[(2,5-dimethoxyphenyl)amino]-2-oxoethoxy}phenyl)p HETNAM 2 2CT hosphonic acid FORMUL 2CT C16 H18 N1 O7 P1 RESIDUE 2CU 53 CONECT C15 3 C16 C13 C17 CONECT C16 4 C15 H1 H2 H3 CONECT C18 3 C20 C17 N19 CONECT C20 3 C18 C24 S21 CONECT C24 3 C20 O25 N26 CONECT C22 3 C17 S21 N23 CONECT C10 4 C08 O11 H4 H5 CONECT C01 4 N02 H6 H7 H8 CONECT N02 3 C01 C03 C07 CONECT C03 4 N02 C04 H10 H11 CONECT C04 4 C03 N05 H12 H13 CONECT N05 3 C04 C06 C08 CONECT C06 4 N05 C07 H14 H15 CONECT C07 4 N02 C06 H16 H17 CONECT C08 3 C10 N05 O09 CONECT O09 1 C08 CONECT O11 2 C10 C12 CONECT C12 3 O11 C13 N23 CONECT C13 3 C15 C12 CL1 CONECT CL1 1 C13 CONECT C17 3 C15 C18 C22 CONECT N19 3 C18 H18 H19 CONECT S21 2 C20 C22 CONECT N23 2 C22 C12 CONECT O25 1 C24 CONECT N26 3 C24 C27 H20 CONECT C27 4 N26 C28 C29 H21 CONECT C28 4 C27 C29 H22 H23 CONECT C29 4 C27 C28 H24 H25 CONECT H1 1 C16 CONECT H2 1 C16 CONECT H3 1 C16 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C01 CONECT H7 1 C01 CONECT H8 1 C01 CONECT H10 1 C03 CONECT H11 1 C03 CONECT H12 1 C04 CONECT H13 1 C04 CONECT H14 1 C06 CONECT H15 1 C06 CONECT H16 1 C07 CONECT H17 1 C07 CONECT H18 1 N19 CONECT H19 1 N19 CONECT H20 1 N26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C28 CONECT H24 1 C29 CONECT H25 1 C29 END HET 2CU 53 HETSYN 2CU LY2119620 positive allosteric modulator of M2/M4 recept HETSYN 2 2CU or HETNAM 2CU 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylp HETNAM 2 2CU iperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carb HETNAM 3 2CU oxamide FORMUL 2CU C19 H24 Cl1 N5 O3 S1 RESIDUE 2CV 63 CONECT C9 4 C12 C1 H91C H92C CONECT C12 4 C9 C15 H121 H122 CONECT C15 4 C12 C18 H151 H152 CONECT C18 4 C15 C21 H181 H182 CONECT C21 4 C18 C24 H211 H212 CONECT C24 4 C21 C27 H241 H242 CONECT C27 4 C24 C30 H271 H272 CONECT C30 3 C27 N33 O34 CONECT N33 3 C30 C35 C36 CONECT O34 1 C30 CONECT C35 4 N33 C60 H351 H352 CONECT C36 4 N33 C37 H361 H362 CONECT C37 4 C36 C40 O47 H37 CONECT C40 4 C37 C41 O49 H40 CONECT C41 4 C40 C42 O51 H41 CONECT C42 4 C41 C43 O53 H42 CONECT C43 4 C42 O44 H431 H432 CONECT O44 2 C43 H44 CONECT O47 2 C37 H47 CONECT O49 2 C40 H49 CONECT O51 2 C41 H51 CONECT O53 2 C42 H53 CONECT C60 4 C35 O63 H601 H602 CONECT O63 2 C60 H63 CONECT C1 4 C9 C0 H11C H12C CONECT C0 4 C1 H01C H02C H03C CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H351 1 C35 CONECT H352 1 C35 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H37 1 C37 CONECT H40 1 C40 CONECT H47 1 O47 CONECT H41 1 C41 CONECT H49 1 O49 CONECT H42 1 C42 CONECT H51 1 O51 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H53 1 O53 CONECT H44 1 O44 CONECT H63 1 O63 CONECT H01C 1 C0 CONECT H02C 1 C0 CONECT H03C 1 C0 END HET 2CV 63 HETNAM 2CV HEGA-10 FORMUL 2CV C18 H37 N1 O7 RESIDUE 2CW 48 CONECT O01 1 C02 CONECT C02 3 O01 N03 C05 CONECT N03 2 C02 O04 CONECT O04 1 N03 CONECT C05 4 C02 N06 C26 C29 CONECT N06 3 C05 C07 H3 CONECT C07 3 N06 C08 O25 CONECT C08 3 C07 C09 C24 CONECT C09 3 C08 C10 H4 CONECT C10 3 C09 C11 H5 CONECT C11 3 C10 C12 C23 CONECT C12 2 C11 C13 CONECT C13 2 C12 C14 CONECT C14 2 C13 C15 CONECT C15 2 C14 C16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H6 CONECT C18 3 C17 C19 H7 CONECT C19 3 C18 C20 N22 CONECT C20 3 C19 C21 H8 CONECT C21 3 C16 C20 H9 CONECT N22 3 C19 H10 H11 CONECT C23 3 C11 C24 H12 CONECT C24 3 C08 C23 H13 CONECT O25 1 C07 CONECT C26 4 C05 O27 C28 H14 CONECT O27 2 C26 H15 CONECT C28 4 C26 H16 H17 H18 CONECT C29 4 C05 H19 H20 H21 CONECT H3 1 N06 CONECT H4 1 C09 CONECT H5 1 C10 CONECT H6 1 C17 CONECT H7 1 C18 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 N22 CONECT H11 1 N22 CONECT H12 1 C23 CONECT H13 1 C24 CONECT H14 1 C26 CONECT H15 1 O27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 C29 END HET 2CW 48 HETNAM 2CW 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hy HETNAM 2 2CW droxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide FORMUL 2CW C22 H19 N3 O4 RESIDUE 2CX 50 CONECT C10 3 C09 C11 H1 CONECT C13 3 C12 C14 H2 CONECT C15 3 C20 C14 C16 CONECT C17 3 C16 C18 H3 CONECT C20 3 C15 C19 H4 CONECT C21 4 C22 N03 H5 H6 CONECT C22 3 C21 C23 O26 CONECT C24 3 C23 C25 H7 CONECT O01 1 S02 CONECT S02 4 O01 N03 C27 O28 CONECT N03 3 C21 S02 C04 CONECT C04 4 N03 C05 H8 H9 CONECT C05 4 C04 O06 C07 H10 CONECT O06 2 C05 H11 CONECT C07 4 C05 N08 H12 H13 CONECT N08 3 C07 C09 C16 CONECT C09 3 C10 N08 C14 CONECT C11 3 C10 C12 H14 CONECT C12 3 C13 C11 H15 CONECT C14 3 C13 C15 C09 CONECT C16 3 C15 C17 N08 CONECT C18 3 C17 C19 H16 CONECT C19 3 C20 C18 H17 CONECT C23 3 C22 C24 H18 CONECT C25 3 C24 O26 H19 CONECT O26 2 C22 C25 CONECT C27 4 S02 H20 H21 H22 CONECT O28 1 S02 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C20 CONECT H5 1 C21 CONECT H6 1 C21 CONECT H7 1 C24 CONECT H8 1 C04 CONECT H9 1 C04 CONECT H10 1 C05 CONECT H11 1 O06 CONECT H12 1 C07 CONECT H13 1 C07 CONECT H14 1 C11 CONECT H15 1 C12 CONECT H16 1 C18 CONECT H17 1 C19 CONECT H18 1 C23 CONECT H19 1 C25 CONECT H20 1 C27 CONECT H21 1 C27 CONECT H22 1 C27 END HET 2CX 50 HETNAM 2CX N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan- HETNAM 2 2CX 2-ylmethyl)methanesulfonamide FORMUL 2CX C21 H22 N2 O4 S1 RESIDUE 2CY 41 CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 N11 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N12 CONECT C5 3 C4 C6 C7 CONECT C6 3 N1 C5 C10 CONECT C7 3 C5 C8 O13 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C6 C9 H10 CONECT N11 3 C2 HN11 HN1A CONECT N12 3 C4 HN12 HN1B CONECT O13 2 C7 C14 CONECT C14 4 O13 C15 H14 H14A CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 O17 H16 H16A CONECT O17 2 C16 C18 CONECT C18 3 O17 C19 C23 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 F24 CONECT C23 3 C18 C22 H23 CONECT F24 1 C22 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN11 1 N11 CONECT HN1A 1 N11 CONECT HN12 1 N12 CONECT HN1B 1 N12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 END HET 2CY 41 HETNAM 2CY 5-[3-(3-fluorophenoxy)propoxy]quinazoline-2,4-diamine FORMUL 2CY C17 H17 F1 N4 O2 RESIDUE 2CZ 30 CONECT N1 3 C2 C7 H02 CONECT C2 4 N1 C3 H14 H03 CONECT N2 3 C3 C8 H04 CONECT C3 4 C2 N2 C4 H05 CONECT C4 4 C3 O4 C5 H06 CONECT O4 2 C4 H07 CONECT C5 4 C4 O5 C6 H08 CONECT O5 2 C5 H09 CONECT C6 4 C5 O6 C7 H10 CONECT O6 2 C6 H11 CONECT C7 4 N1 C6 H15 H12 CONECT C8 3 N2 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 H16 H13 H01 CONECT H02 1 N1 CONECT H14 1 C2 CONECT H03 1 C2 CONECT H04 1 N2 CONECT H05 1 C3 CONECT H06 1 C4 CONECT H07 1 O4 CONECT H08 1 C5 CONECT H09 1 O5 CONECT H10 1 C6 CONECT H11 1 O6 CONECT H15 1 C7 CONECT H12 1 C7 CONECT H16 1 C9 CONECT H13 1 C9 CONECT H01 1 C9 END HET 2CZ 30 HETNAM 2CZ N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide FORMUL 2CZ C8 H16 N2 O4 RESIDUE 2D0 16 CONECT C1 3 C2 C3 N7 CONECT C2 3 C1 C4 S9 CONECT C3 3 C1 C5 CL1 CONECT C4 3 C2 C6 H1 CONECT C5 3 C3 C6 H2 CONECT C6 3 C4 C5 H3 CONECT N7 2 C1 C8 CONECT C8 3 N7 S9 N10 CONECT S9 2 C2 C8 CONECT N10 3 C8 H4 H5 CONECT CL1 1 C3 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 N10 CONECT H5 1 N10 END HET 2D0 16 HETNAM 2D0 4-chloro-1,3-benzothiazol-2-amine FORMUL 2D0 C7 H5 Cl1 N2 S1 RESIDUE 2D1 41 CONECT O2 1 S1 CONECT S1 4 O2 O1 N1 C6 CONECT O1 1 S1 CONECT N1 3 S1 C5 H1 CONECT C5 4 N1 C4 H2 H3 CONECT C4 4 C5 C2 H4 H5 CONECT C2 4 C4 C3 C1 H6 CONECT C3 4 C2 H7 H8 H9 CONECT C1 4 C2 H10 H11 H12 CONECT C6 3 S1 C11 C7 CONECT C11 3 C6 C10 H13 CONECT C10 3 C11 C9 H14 CONECT C9 3 C10 C8 C12 CONECT C8 3 C9 C7 H15 CONECT C7 3 C6 C8 H16 CONECT C12 3 C9 N2 C13 CONECT N2 2 C12 C14 CONECT C14 3 N2 C15 S2 CONECT C15 4 C14 H17 H18 H19 CONECT S2 2 C14 C13 CONECT C13 3 C12 S2 H20 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C2 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C11 CONECT H14 1 C10 CONECT H15 1 C8 CONECT H16 1 C7 CONECT H17 1 C15 CONECT H18 1 C15 CONECT H19 1 C15 CONECT H20 1 C13 END HET 2D1 41 HETNAM 2D1 N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenes HETNAM 2 2D1 ulfonamide FORMUL 2D1 C15 H20 N2 O2 S2 RESIDUE 2D2 25 CONECT C1 3 C2 C3 O4 CONECT C2 3 C1 C5 C6 CONECT C3 3 C1 C7 H1 CONECT O4 2 C1 C8 CONECT C5 3 C2 C9 H2 CONECT C6 3 C2 C10 H3 CONECT C7 3 C3 C8 C11 CONECT C8 3 O4 C7 C12 CONECT C9 3 C5 C13 H4 CONECT C10 3 C6 C13 H5 CONECT C11 3 C7 O14 O15 CONECT C12 4 C8 H6 H7 H8 CONECT C13 3 C9 C10 H9 CONECT O14 1 C11 CONECT O15 2 C11 H10 CONECT H1 1 C3 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 O15 END HET 2D2 25 HETNAM 2D2 2-methyl-5-phenylfuran-3-carboxylic acid FORMUL 2D2 C12 H10 O3 RESIDUE 2D3 24 CONECT CAA 4 OAI HAA1 HAA2 HAA3 CONECT OAI 2 CAA CAK CONECT CAK 3 OAI OAC CAO CONECT OAC 1 CAK CONECT CAO 3 CAK CAL CAN CONECT CAL 3 CAO CAB NAG CONECT CAB 4 CAL HAB1 HAB2 HAB3 CONECT NAG 3 CAL NAH HAG CONECT NAH 2 NAG CAN CONECT CAN 3 CAO NAH CAM CONECT CAM 3 CAN CAE OAJ CONECT CAE 3 CAM CAD HAE CONECT CAD 3 CAE NAF HAD CONECT NAF 2 CAD OAJ CONECT OAJ 2 CAM NAF CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAG 1 NAG CONECT HAE 1 CAE CONECT HAD 1 CAD END HET 2D3 24 HETNAM 2D3 METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLA HETNAM 2 2D3 TE FORMUL 2D3 C9 H9 N3 O3 RESIDUE 2D4 42 CONECT C8 3 C11 C1 H8 CONECT C11 3 C8 C10 H11 CONECT C10 3 C11 S2 H10 CONECT S2 2 C10 C1 CONECT C1 3 C8 S2 S1 CONECT S1 4 C1 O2 O1 N CONECT O2 1 S1 CONECT O1 1 S1 CONECT N 3 S1 C9 H CONECT C9 3 N C6 C16 CONECT C6 3 C9 C2 H6 CONECT C16 3 C9 C15 H16 CONECT C15 3 C16 C5 H15 CONECT C5 3 C15 O3 C2 CONECT O3 2 C5 H3 CONECT C2 3 C6 C5 C3 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C17 C12 CONECT C17 3 C4 C19 H17 CONECT C19 3 C17 C20 H19 CONECT C20 3 C19 C18 H20 CONECT C18 3 C20 C12 H18 CONECT C12 3 C4 C18 C14 CONECT C14 3 C12 C13 H14 CONECT C13 3 C14 C7 H13 CONECT C7 3 C3 C13 O4 CONECT O4 2 C7 H4 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H 1 N CONECT H6 1 C6 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H3 1 O3 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H4 1 O4 END HET 2D4 42 HETNAM 2D4 N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHE HETNAM 2 2D4 NE-2-SULFONAMIDE FORMUL 2D4 C20 H15 N1 O4 S2 RESIDUE 2D5 64 CONECT N01 3 C02 H011 H012 CONECT C02 3 N01 N03 C07 CONECT N03 2 C02 C04 CONECT C04 3 N03 N05 H041 CONECT N05 2 C04 C06 CONECT C06 3 N05 C07 N10 CONECT C07 3 C02 C06 N08 CONECT N08 2 C07 C09 CONECT C09 3 N08 N10 H091 CONECT N10 3 C06 C09 C11 CONECT C11 4 N10 O12 C16 H111 CONECT O12 2 C11 C13 CONECT C13 4 O12 C14 C18 H131 CONECT C14 4 C13 O15 C16 H141 CONECT O15 2 C14 H151 CONECT C16 4 C11 C14 O17 H161 CONECT O17 2 C16 H171 CONECT C18 4 C13 S19 H181 H182 CONECT S19 2 C18 C20 CONECT C20 4 S19 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 N23 H221 H222 CONECT N23 3 C22 C24 H231 CONECT C24 3 N23 C25 O35 CONECT C25 4 C24 N26 C34 H251 CONECT N26 3 C25 C27 H261 CONECT C27 4 N26 C28 H271 H272 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H291 CONECT C30 3 C29 C31 H301 CONECT C31 3 C30 C32 H311 CONECT C32 3 C31 C33 H321 CONECT C33 3 C28 C32 C34 CONECT C34 4 C25 C33 H341 H342 CONECT O35 1 C24 CONECT H011 1 N01 CONECT H012 1 N01 CONECT H041 1 C04 CONECT H091 1 C09 CONECT H111 1 C11 CONECT H131 1 C13 CONECT H141 1 C14 CONECT H151 1 O15 CONECT H161 1 C16 CONECT H171 1 O17 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 N23 CONECT H251 1 C25 CONECT H261 1 N26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H311 1 C31 CONECT H321 1 C32 CONECT H341 1 C34 CONECT H342 1 C34 END HET 2D5 64 HETNAM 2D5 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbon HETNAM 2 2D5 yl]amino}propyl)-5'-thioadenosine FORMUL 2D5 C23 H29 N7 O4 S1 RESIDUE 2D6 56 CONECT N4 3 C8 C21 H1 CONECT C8 3 N4 O2 C9 CONECT O2 1 C8 CONECT C9 4 C8 C10 H2 H3 CONECT C10 4 C9 S1 H4 H5 CONECT S1 2 C10 C11 CONECT C11 3 S1 N2 N3 CONECT N2 3 C11 C12 H6 CONECT C12 3 N2 O3 C14 CONECT O3 1 C12 CONECT N3 2 C11 C13 CONECT C13 3 N3 C14 C18 CONECT C14 3 C12 C13 C15 CONECT C15 3 C14 C16 H7 CONECT C16 3 C15 C17 H8 CONECT C17 3 C16 C18 H9 CONECT C18 3 C13 C17 H10 CONECT C19 4 C20 C24 H11 H12 CONECT C20 4 C19 C21 H13 H14 CONECT C21 4 N4 C20 C22 H15 CONECT C22 4 C21 C23 H16 H17 CONECT C23 4 C22 C24 H18 H19 CONECT C24 4 C19 C23 O1 H20 CONECT O1 2 C24 C1 CONECT C1 3 O1 C2 C6 CONECT C2 3 C1 C3 H21 CONECT C3 3 C2 C4 H22 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H23 CONECT C6 3 C1 C5 H24 CONECT C7 2 C4 N1 CONECT N1 1 C7 CONECT H1 1 N4 CONECT H2 1 C9 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 N2 CONECT H7 1 C15 CONECT H8 1 C16 CONECT H9 1 C17 CONECT H10 1 C18 CONECT H11 1 C19 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C2 CONECT H22 1 C3 CONECT H23 1 C5 CONECT H24 1 C6 END HET 2D6 56 HETNAM 2D6 N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-di HETNAM 2 2D6 hydroquinazolin-2-yl)sulfanyl]propanamide FORMUL 2D6 C24 H24 N4 O3 S1 RESIDUE 2D7 40 CONECT O6 1 C17 CONECT C17 3 O6 C18 C14 CONECT C18 4 C17 H181 H182 H183 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C11 H16 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C11 H12 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 C10 H3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 N1 H9 CONECT N1 2 C9 N2 CONECT N2 3 N1 C7 H2 CONECT C7 3 C8 N2 C5 CONECT C5 3 C7 C6 C4 CONECT C6 3 C5 C1 H6 CONECT C1 3 C6 CL1 C2 CONECT CL1 1 C1 CONECT C2 3 C1 O2 C3 CONECT O2 2 C2 HA CONECT C3 3 C2 C4 HB CONECT C4 3 C5 C3 O4 CONECT O4 2 C4 H4 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H3 1 N3 CONECT H9 1 C9 CONECT H2 1 N2 CONECT H6 1 C6 CONECT HA 1 O2 CONECT HB 1 C3 CONECT H4 1 O4 END HET 2D7 40 HETNAM 2D7 N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H- HETNAM 2 2D7 PYRAZOLE-4-CARBOXAMIDE FORMUL 2D7 C18 H14 Cl1 N3 O4 RESIDUE 2D8 26 CONECT C4 4 C5 P H1 H2 CONECT C5 4 C4 C6 C7 H3 CONECT C6 3 C5 O61 O62 CONECT C7 4 C5 H4 H5 H6 CONECT N1 3 C2 H7 H8 CONECT P 4 C4 C2 O31 O32 CONECT C1 4 C2 H10 H11 H12 CONECT C2 4 N1 P C1 H13 CONECT O31 1 P CONECT O32 2 P H14 CONECT O61 2 C6 H15 CONECT O62 1 C6 CONECT H1 1 C4 CONECT H2 1 C4 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N1 CONECT H8 1 N1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H13 1 C2 CONECT H14 1 O32 CONECT H15 1 O61 END HET 2D8 26 HETNAM 2D8 (2R)-3-[(R)-[(1S)-1-aminoethyl](hydroxy)phosphoryl]-2-m HETNAM 2 2D8 ethylpropanoic acid FORMUL 2D8 C6 H14 N1 O4 P1 RESIDUE 2D9 54 CONECT C31 4 S28 H311 H312 H313 CONECT S28 4 C31 O29 O30 C25 CONECT O29 1 S28 CONECT O30 1 S28 CONECT C25 3 S28 C26 C24 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C19 H27 CONECT C24 3 C25 C23 H24 CONECT C23 3 C24 C19 H23 CONECT C19 3 C27 C23 C18 CONECT C18 4 C19 N15 H181 H182 CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 H161 H162 CONECT C17 4 C16 N12 H171 H172 CONECT C14 4 N15 C13 H141 H142 CONECT C13 4 C14 N12 H131 H132 CONECT N12 3 C17 C13 C3 CONECT C3 3 N12 C2 C4 CONECT C2 3 C3 N1 H2 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 CL20 C9 CONECT CL20 1 C8 CONECT C9 3 C8 O21 C10 CONECT O21 2 C9 H21 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 O22 CONECT O22 2 C11 H22 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H2 1 C2 CONECT H5 1 N5 CONECT H7 1 C7 CONECT H21 1 O21 CONECT H10 1 C10 CONECT H22 1 O22 END HET 2D9 54 HETNAM 2D9 4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1- HETNAM 2 2D9 YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL FORMUL 2D9 C21 H23 Cl1 N4 O4 S1 RESIDUE 2DA 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 HN61 HN62 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H2 1 C2 END HET 2DA 35 HETNAM 2DA 2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 2DA C10 H14 N5 O5 P RESIDUE 2DB 20 CONECT B 4 O6 O4 O5 O1 CONECT O6 2 B HO6 CONECT O4 2 B HO4 CONECT O5 2 B HO5 CONECT C1 4 O1 C2 H11 H12 CONECT O1 2 B C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 H31 H32 CONECT O3 2 C3 HO3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT HO3 1 O3 END HET 2DB 20 HETNAM 2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE FORMUL 2DB C3 H10 B O6 RESIDUE 2DC 76 CONECT C1 4 C2 C10 H1 H1A CONECT O1 2 C3 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 2 C20 HO2 CONECT C3 4 O1 C2 C4 H3 CONECT O3 2 C22 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 C14 H8 CONECT C9 4 C8 C10 C11 H9 CONECT C10 4 C1 C5 C9 C19 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 H15 H15A CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 H18 H18A H18B CONECT C19 4 C10 H19 H19A H19B CONECT C20 4 O2 C17 C21 C22 CONECT C21 4 C20 H21 H21A H21B CONECT C22 4 O3 C20 C23 H22 CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 C27 H25 CONECT C26 4 C25 H26 H26A H26B CONECT C27 4 C25 H27 H27A H27B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H18B 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H21B 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 CONECT H27 1 C27 CONECT H27A 1 C27 CONECT H27B 1 C27 END HET 2DC 76 HETNAM 2DC (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol FORMUL 2DC C27 H46 O3 RESIDUE 2DD 43 CONECT CL1 1 C1 CONECT C1 3 CL1 C2 C6 CONECT C2 3 C1 C3 O2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 O4 C5 CONECT O4 2 C4 H4 CONECT O2 2 C2 H2 CONECT C6 3 C1 C5 H6 CONECT C5 3 C4 C6 C7 CONECT C7 3 C5 N2 C8 CONECT N2 3 C7 N1 HA CONECT N1 2 N2 C9 CONECT C9 3 N1 C8 H9 CONECT C8 3 C7 C9 C10 CONECT C10 3 C8 O5 N3 CONECT O5 1 C10 CONECT N3 3 C10 C17 HB CONECT C17 4 N3 C11 H171 H172 CONECT C11 3 C17 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C13 C15 S1 CONECT S1 4 C14 O6 O7 N4 CONECT O6 1 S1 CONECT O7 1 S1 CONECT N4 3 S1 H4N1 H4N2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H2 1 O2 CONECT H6 1 C6 CONECT HA 1 N2 CONECT H9 1 C9 CONECT HB 1 N3 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H4N1 1 N4 CONECT H4N2 1 N4 END HET 2DD 43 HETSYN 2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPH HETSYN 2 2DD ENYL)-1H-PYRAZOLE-4-CARBOXAMIDE HETNAM 2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4-CARBOXY HETNAM 2 2DD LIC ACID 4-SULFAMOYL-BENZYLAMIDE FORMUL 2DD C17 H15 Cl1 N4 O5 S1 RESIDUE 2DE 49 CONECT C1 4 O1 C2 H1 H1A CONECT O1 2 C1 PA CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C5 H3 CONECT C5 4 C3 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 C10 CONECT C9 4 C8 C11 H9 H9A CONECT PA 4 O1 O1A O2A O3A CONECT PB 4 O1B O2B O3A O3B CONECT C10 4 C8 H10 H10A H10B CONECT C11 4 C9 C12 H11 H11A CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 C15 CONECT C14 4 C13 H14 H14A H14B CONECT C15 4 C13 H15 H15A H15B CONECT O1A 1 PA CONECT O1B 1 PB CONECT O2A 2 PA HO2A CONECT O2B 2 PB HO2B CONECT O3A 2 PA PB CONECT O3B 2 PB HO3B CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H10B 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H15 1 C15 CONECT H15A 1 C15 CONECT H15B 1 C15 CONECT HO2A 1 O2A CONECT HO2B 1 O2B CONECT HO3B 1 O3B END HET 2DE 49 HETNAM 2DE (2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrog HETNAM 2 2DE en diphosphate FORMUL 2DE C14 H26 O7 P2 RESIDUE 2DF 27 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C2 H1 CONECT C2 3 N1 O2 H2 CONECT O2 1 C2 CONECT C3' 4 C4' C2' O3' H3' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT O3' 2 C3' H3T CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3' 1 C3' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3T 1 O3' END HET 2DF 27 HETNAM 2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) FO HETNAM 2 2DF RMAMIDE FORMUL 2DF C6 H12 N1 O7 P1 RESIDUE 2DG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 H2 H22 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2DG 23 HETSYN 2DG 2-deoxy-alpha-D-lyxo-hexopyranose; 2-deoxy-alpha-D-gala HETSYN 2 2DG ctose; 2-deoxy-D-galactose; 2-deoxy-galactose HETNAM 2DG 2-deoxy-alpha-D-galactopyranose FORMUL 2DG C6 H12 O5 RESIDUE 2DH 46 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBB CAZ CONECT CBB 3 N CAO CBA CONECT CAO 3 CBB CAN H4 CONECT CAN 3 CAO CAW H5 CONECT CAW 3 CAN OAT CAP CONECT OAT 2 CAW CAA CONECT CAA 4 OAT H6 H7 H8 CONECT CAP 3 CAW CBA H9 CONECT CBA 3 CBB CAP CAQ CONECT CAQ 3 CBA CAZ H10 CONECT CAZ 3 N CAQ CAV CONECT CAV 3 CAZ OAC NAS CONECT OAC 1 CAV CONECT NAS 3 CAV SBE H11 CONECT SBE 4 NAS OAD OAE CAY CONECT OAD 1 SBE CONECT OAE 1 SBE CONECT CAY 3 SBE CAL CAM CONECT CAL 3 CAY CAJ H12 CONECT CAJ 3 CAL CAX H13 CONECT CAX 3 CAJ CBD CAK CONECT CBD 4 CAX FAH FAI FAG CONECT FAH 1 CBD CONECT FAI 1 CBD CONECT FAG 1 CBD CONECT CAK 3 CAX CAM H14 CONECT CAM 3 CAY CAK H15 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 NAS CONECT H12 1 CAL CONECT H13 1 CAJ CONECT H14 1 CAK CONECT H15 1 CAM END HET 2DH 46 HETNAM 2DH [5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carb HETNAM 2 2DH amoyl)-1H-indol-1-yl]acetic acid FORMUL 2DH C19 H15 F3 N2 O6 S1 RESIDUE 2DI 29 CONECT N9 3 C4 C8 C1' CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 HN1 CONECT C6 3 N1 O6 C5 CONECT O6 1 C6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT O5' 2 C5' H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' H1' CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' H3'1 H3'2 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H5' 1 O5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DI 29 HETSYN 2DI 2',3'-DIDEOXYINOSINE; Didanosine HETNAM 2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-D HETNAM 2 2DI IHYDRO-6H-PURIN-6-ONE FORMUL 2DI C10 H12 N4 O3 RESIDUE 2DJ 55 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CBB CAZ CONECT CBB 3 N CAO CBA CONECT CAO 3 CBB CAN H4 CONECT CAN 3 CAO CAW H5 CONECT CAW 3 CAN OAT CAP CONECT OAT 2 CAW CAA CONECT CAA 4 OAT H6 H7 H8 CONECT CAP 3 CAW CBA H9 CONECT CBA 3 CBB CAP CAQ CONECT CAQ 3 CBA CAZ H10 CONECT CAZ 3 N CAQ CAV CONECT CAV 3 CAZ OAF NAS CONECT OAF 1 CAV CONECT NAS 3 CAV SBE H11 CONECT SBE 4 NAS OAG OAH CAY CONECT OAG 1 SBE CONECT OAH 1 SBE CONECT CAY 3 SBE CAL CAM CONECT CAL 3 CAY CAJ H12 CONECT CAJ 3 CAL CAX H13 CONECT CAX 3 CAJ CBD CAK CONECT CBD 4 CAX CAC CAD CAB CONECT CAC 4 CBD H14 H15 H16 CONECT CAD 4 CBD H17 H18 H19 CONECT CAB 4 CBD H20 H21 H22 CONECT CAK 3 CAX CAM H23 CONECT CAM 3 CAY CAK H24 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 NAS CONECT H12 1 CAL CONECT H13 1 CAJ CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CAD CONECT H18 1 CAD CONECT H19 1 CAD CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAK CONECT H24 1 CAM END HET 2DJ 55 HETNAM 2DJ (2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy- HETNAM 2 2DJ 1H-indol-1-yl)acetic acid FORMUL 2DJ C22 H24 N2 O6 S1 RESIDUE 2DK 46 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CAX CAV CONECT CAX 3 N CAH CAW CONECT CAH 3 CAX CAG H4 CONECT CAG 3 CAH CAU H5 CONECT CAU 3 CAG OAQ CAI CONECT OAQ 2 CAU CAA CONECT CAA 4 OAQ H6 H7 H8 CONECT CAI 3 CAU CAW H9 CONECT CAW 3 CAX CAI CAJ CONECT CAJ 3 CAW CAV H10 CONECT CAV 3 N CAJ CAT CONECT CAT 3 CAV OAC NAP CONECT OAC 1 CAT CONECT NAP 3 CAT SBA H11 CONECT SBA 4 NAP OAD OAE NAY CONECT OAD 1 SBA CONECT OAE 1 SBA CONECT NAY 3 SBA CAM CAN CONECT CAM 4 NAY CAK H12 H13 CONECT CAK 4 CAM OAR H14 H15 CONECT OAR 2 CAK CAL CONECT CAL 4 OAR CAN H16 H17 CONECT CAN 4 NAY CAL H18 H19 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAH CONECT H5 1 CAG CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAI CONECT H10 1 CAJ CONECT H11 1 NAP CONECT H12 1 CAM CONECT H13 1 CAM CONECT H14 1 CAK CONECT H15 1 CAK CONECT H16 1 CAL CONECT H17 1 CAL CONECT H18 1 CAN CONECT H19 1 CAN END HET 2DK 46 HETNAM 2DK {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-ind HETNAM 2 2DK ol-1-yl}acetic acid FORMUL 2DK C16 H19 N3 O7 S1 RESIDUE 2DL 33 CONECT C1 3 C2 C6 O7 CONECT C2 3 C1 C3 O16 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C14 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT O7 2 C1 H7 CONECT C9 4 C10 H91C H92C H93C CONECT C10 4 C9 N3 H101 H102 CONECT C12 4 C13 N3 H121 H122 CONECT C13 4 C12 H131 H132 H133 CONECT C14 3 C4 O15 N3 CONECT O15 1 C14 CONECT O16 2 C2 C15 CONECT N3 3 C10 C12 C14 CONECT C15 4 O16 H151 H152 H153 CONECT H6 1 C6 CONECT H7 1 O7 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H93C 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 2DL 33 HETNAM 2DL 2-METHYL-4-DIETHYLAMIDE-PHENOL FORMUL 2DL C12 H17 N1 O3 RESIDUE 2DM 46 CONECT P 4 OP1 OP2 O1' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O1' 2 P C1' CONECT O3' 2 C2' HO3' CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 O3' C1' C3' H2' CONECT C3' 4 C2' O4' H3'1 H3'2 CONECT O4' 2 C3' C4' CONECT C4' 4 O4' C1 H4'1 H4'2 CONECT C1 3 C4' C2 C11 CONECT C2 3 C1 C3 H2 CONECT C11 3 C1 C15 C10 CONECT C15 3 C11 C12 C16 CONECT C3 3 C2 C12 H3 CONECT C12 3 C15 C3 C4 CONECT C16 3 C15 C14 C13 CONECT C5 3 C4 C13 H5 CONECT C4 3 C12 C5 H4 CONECT C10 3 C11 C9 H10 CONECT C14 3 C16 C9 C8 CONECT C9 3 C10 C14 H9 CONECT C8 3 C14 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C7 C13 H6 CONECT C13 3 C16 C5 C6 CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT HO3' 1 O3' CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2' 1 C2' CONECT H3'1 1 C3' CONECT H3'2 1 C3' CONECT H4'1 1 C4' CONECT H4'2 1 C4' CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H10 1 C10 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT HOP3 1 OP3 END HET 2DM 46 HETNAM 2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN PHOSPH HETNAM 2 2DM ATE FORMUL 2DM C20 H19 O6 P1 RESIDUE 2DN 45 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CBB CAY CONECT CBB 3 N CAJ CBA CONECT CAJ 3 CBB CAI H4 CONECT CAI 3 CAJ CAW H5 CONECT CAW 3 CAI OAR CAK CONECT OAR 2 CAW CAA CONECT CAA 4 OAR H6 H7 H8 CONECT CAK 3 CAW CBA H9 CONECT CBA 3 CBB CAK CAL CONECT CAL 3 CBA CAY H10 CONECT CAY 3 N CAL CAV CONECT CAV 3 CAY OAE NAQ CONECT OAE 1 CAV CONECT NAQ 3 CAV SBD H11 CONECT SBD 4 NAQ OAF OAG CAZ CONECT OAF 1 SBD CONECT OAG 1 SBD CONECT CAZ 3 SBD SAS NAO CONECT SAS 2 CAZ CAX CONECT NAO 2 CAZ NAN CONECT NAN 2 NAO CAX CONECT CAX 3 SAS NAN NAP CONECT NAP 3 CAX CAT H12 CONECT CAT 3 NAP OAC CAB CONECT OAC 1 CAT CONECT CAB 4 CAT H13 H14 H15 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAJ CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 NAQ CONECT H12 1 NAP CONECT H13 1 CAB CONECT H14 1 CAB CONECT H15 1 CAB END HET 2DN 45 HETNAM 2DN [2-({[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl}ca HETNAM 2 2DN rbamoyl)-5-methoxy-1H-indol-1-yl]acetic acid FORMUL 2DN C16 H15 N5 O7 S2 RESIDUE 2DO 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 4 CA O OXT HC CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD HE1 HE2 HE3 CONECT O 2 C HO CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HC 1 C CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HO 1 O CONECT HXT 1 OXT END HET 2DO 24 HETNAM 2DO (2S)-2-AMINOHEXANE-1,1-DIOL FORMUL 2DO C6 H15 N O2 RESIDUE 2DP 158 CONECT C1 4 C2 O1 H11 H12 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 H31 H32 CONECT C4 4 C5 O6 H41 H42 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 H61 H62 CONECT C11 4 C12 O1 H111 H112 CONECT C12 4 C11 C13 H121 H122 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 H141 H142 H143 CONECT C15 4 C13 C16 H151 H152 CONECT C16 4 C15 C17 H161 H162 CONECT C17 4 C16 C18 H171 H172 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 H191 H192 H193 CONECT C20 4 C18 C21 H201 H202 CONECT C21 4 C20 C22 H211 H212 CONECT C22 4 C21 C23 H221 H222 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H241 H242 H243 CONECT C25 4 C23 C26 H251 H252 CONECT C26 4 C25 C27 H261 H262 CONECT C27 4 C26 C28 H271 H272 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 H291 H292 H293 CONECT C30 4 C28 H301 H302 H303 CONECT C41 4 C42 O2 H411 H412 CONECT C42 4 C41 C43 H421 H422 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 H441 H442 H443 CONECT C45 4 C43 C46 H451 H452 CONECT C46 4 C45 C47 H461 H462 CONECT C47 4 C46 C48 H471 H472 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 H491 H492 H493 CONECT C50 4 C48 C51 H501 H502 CONECT C51 4 C50 C52 H511 H512 CONECT C52 4 C51 C53 H521 H522 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 H541 H542 H543 CONECT C55 4 C53 C56 H551 H552 CONECT C56 4 C55 C57 H561 H562 CONECT C57 4 C56 C58 H571 H572 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 H591 H592 H593 CONECT C60 4 C58 H601 H602 H603 CONECT O1 2 C1 C11 CONECT O2 2 C2 C41 CONECT O3 2 C3 P1 CONECT O4 1 P1 CONECT O5 2 P1 HO5 CONECT O6 2 C4 P1 CONECT O7 2 C5 HO7 CONECT O8 2 C6 P2 CONECT O9 1 P2 CONECT O10 2 P2 HOA CONECT O11 2 P2 CM CONECT P1 4 O3 O4 O5 O6 CONECT P2 4 O8 O9 O10 O11 CONECT CM 4 O11 HM1 HM2 HM3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H13 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H18 1 C18 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H193 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H23 1 C23 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H243 1 C24 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H28 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H293 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H303 1 C30 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H421 1 C42 CONECT H422 1 C42 CONECT H43 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H443 1 C44 CONECT H451 1 C45 CONECT H452 1 C45 CONECT H461 1 C46 CONECT H462 1 C46 CONECT H471 1 C47 CONECT H472 1 C47 CONECT H48 1 C48 CONECT H491 1 C49 CONECT H492 1 C49 CONECT H493 1 C49 CONECT H501 1 C50 CONECT H502 1 C50 CONECT H511 1 C51 CONECT H512 1 C51 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H53 1 C53 CONECT H541 1 C54 CONECT H542 1 C54 CONECT H543 1 C54 CONECT H551 1 C55 CONECT H552 1 C55 CONECT H561 1 C56 CONECT H562 1 C56 CONECT H571 1 C57 CONECT H572 1 C57 CONECT H58 1 C58 CONECT H591 1 C59 CONECT H592 1 C59 CONECT H593 1 C59 CONECT H601 1 C60 CONECT H602 1 C60 CONECT H603 1 C60 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HOA 1 O10 CONECT HM1 1 CM CONECT HM2 1 CM CONECT HM3 1 CM END HET 2DP 158 HETNAM 2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2, HETNAM 2 2DP 6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL FORMUL 2DP C47 H98 O11 P2 RESIDUE 2DQ 47 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N H2 H3 CONECT N 3 CA CBA CAY CONECT CBA 3 N CAM CAZ CONECT CAM 3 CBA CAL H4 CONECT CAL 3 CAM CAW H5 CONECT CAW 3 CAL OAS CAN CONECT OAS 2 CAW CAB CONECT CAB 4 OAS H6 H7 H8 CONECT CAN 3 CAW CAZ H9 CONECT CAZ 3 CBA CAN CAO CONECT CAO 3 CAZ CAY H10 CONECT CAY 3 N CAO CAU CONECT CAU 3 CAY OAD NAQ CONECT OAD 1 CAU CONECT NAQ 3 CAU SBC H11 CONECT SBC 4 NAQ OAE OAF CAX CONECT OAE 1 SBC CONECT OAF 1 SBC CONECT CAX 3 SBC CAJ CAK CONECT CAJ 3 CAX CAH H12 CONECT CAH 3 CAJ CAV H13 CONECT CAV 3 CAH OAR CAI CONECT OAR 2 CAV CAA CONECT CAA 4 OAR H14 H15 H16 CONECT CAI 3 CAV CAK H17 CONECT CAK 3 CAX CAI H18 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 NAQ CONECT H12 1 CAJ CONECT H13 1 CAH CONECT H14 1 CAA CONECT H15 1 CAA CONECT H16 1 CAA CONECT H17 1 CAI CONECT H18 1 CAK END HET 2DQ 47 HETNAM 2DQ (5-methoxy-2-{[(4-methoxyphenyl)sulfonyl]carbamoyl}-1H- HETNAM 2 2DQ indol-1-yl)acetic acid FORMUL 2DQ C19 H18 N2 O7 S1 RESIDUE 2DR 19 CONECT C2 4 C3 C1 H2 H22C CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 O5 H51 H52 CONECT O1 2 C1 HO1 CONECT O3 2 C3 HO3 CONECT O4 2 C4 C1 CONECT O5 2 C5 HO5 CONECT C1 4 C2 O1 O4 H1 CONECT H2 1 C2 CONECT H22C 1 C2 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H4 1 C4 CONECT HO3 1 O3 CONECT H51 1 C5 CONECT H52 1 C5 CONECT HO5 1 O5 CONECT HO1 1 O1 END HET 2DR 19 HETSYN 2DR 2-deoxy-beta-D-ribofuranose; 2-deoxy-beta-D-erythro-pen HETSYN 2 2DR tose; 2-deoxy-D-erythro-pentose; 2-deoxy-erythro-pentos HETSYN 3 2DR e HETNAM 2DR 2-deoxy-beta-D-erythro-pentofuranose FORMUL 2DR C5 H10 O4 RESIDUE 2DS 53 CONECT C1 3 O1 C4 C16 CONECT N1 3 C19 C22 HN1 CONECT O1 2 C1 HO1 CONECT C3 3 O3 C6 C18 CONECT N3 3 C21 C24 HN3 CONECT O3 2 C3 HO3 CONECT C4 3 C1 O4 C7 CONECT O4 2 C4 HO4 CONECT C6 3 C3 O6 C9 CONECT O6 2 C6 HO6 CONECT C7 3 C4 C10 H7 CONECT O7 1 C19 CONECT C9 3 C6 C12 H9 CONECT O9 1 C21 CONECT C10 3 C7 C13 H10 CONECT O10 1 C25 CONECT C12 3 C9 C15 H12 CONECT O12 1 C27 CONECT C13 3 C10 C16 H13 CONECT O14 2 C27 HO14 CONECT C15 3 C12 C18 H15 CONECT O15 2 C25 C30 CONECT C16 3 C1 C13 C19 CONECT C18 3 C3 C15 C21 CONECT C19 3 N1 O7 C16 CONECT C21 3 N3 O9 C18 CONECT C22 4 N1 C25 C20 H22 CONECT C24 4 N3 C27 C30 H24 CONECT C25 3 O10 O15 C22 CONECT C27 3 O12 O14 C24 CONECT C30 4 O15 C24 H30 H30A CONECT HN1 1 N1 CONECT HO1 1 O1 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT HO14 1 O14 CONECT H15 1 C15 CONECT C20 4 C22 O11 H18 H19 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT O11 2 C20 H20 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 O11 END HET 2DS 53 HETNAM 2DS N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2R)-2-{[(2,3-dihy HETNAM 2 2DS droxyphenyl)carbonyl]amino}-3-hydroxypropanoyl]-L-serin HETNAM 3 2DS e FORMUL 2DS C20 H20 N2 O11 RESIDUE 2DT 35 CONECT P 4 OP1 OP2 OP3 O5' CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT OP3 2 P HOP3 CONECT O5' 2 P C5' CONECT N1 3 C6 C2 C1' CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' C3' H2' H2'' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N1 C2' O4' H1' CONECT C3' 4 C2' C4' H3'1 H3'2 CONECT HOP2 1 OP2 CONECT HOP3 1 OP3 CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3'1 1 C3' CONECT H3'2 1 C3' END HET 2DT 35 HETSYN 2DT 2',3'-DIDEOXYTHYMIDINE-5'-MONOPHOSPHATE HETNAM 2DT 3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE FORMUL 2DT C10 H15 N2 O7 P1 RESIDUE 2DU 46 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CAZ CAX CONECT CAZ 3 N CAM CAY CONECT CAM 3 CAZ CAL H4 CONECT CAL 3 CAM CAW H5 CONECT CAW 3 CAL OAS CAN CONECT OAS 2 CAW CAA CONECT CAA 4 OAS H6 H7 H8 CONECT CAN 3 CAW CAY H9 CONECT CAY 3 CAZ CAN CAO CONECT CAO 3 CAY CAX H10 CONECT CAX 3 N CAO CAU CONECT CAU 3 CAX OAC NAR CONECT OAC 1 CAU CONECT NAR 3 CAU SBB H11 CONECT SBB 4 NAR OAD OAE CAQ CONECT OAD 1 SBB CONECT OAE 1 SBB CONECT CAQ 4 SBB CAV H12 H13 CONECT CAV 3 CAQ CAJ CAK CONECT CAJ 3 CAV CAH H14 CONECT CAH 3 CAJ CAG H15 CONECT CAG 3 CAH CAI H16 CONECT CAI 3 CAG CAK H17 CONECT CAK 3 CAV CAI H18 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAM CONECT H5 1 CAL CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAN CONECT H10 1 CAO CONECT H11 1 NAR CONECT H12 1 CAQ CONECT H13 1 CAQ CONECT H14 1 CAJ CONECT H15 1 CAH CONECT H16 1 CAG CONECT H17 1 CAI CONECT H18 1 CAK END HET 2DU 46 HETNAM 2DU {2-[(benzylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl} HETNAM 2 2DU acetic acid FORMUL 2DU C19 H18 N2 O6 S1 RESIDUE 2DV 49 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBC CBA CONECT CBC 3 N CAO CBB CONECT CAO 3 CBC CAN H4 CONECT CAN 3 CAO CAY H5 CONECT CAY 3 CAN OAU CAP CONECT OAU 2 CAY CAA CONECT CAA 4 OAU H6 H7 H8 CONECT CAP 3 CAY CBB H9 CONECT CBB 3 CBC CAP CAQ CONECT CAQ 3 CBB CBA H10 CONECT CBA 3 N CAQ CAW CONECT CAW 3 CBA OAC NAT CONECT OAC 1 CAW CONECT NAT 3 CAW SBF H11 CONECT SBF 4 NAT OAD OAE CAS CONECT OAD 1 SBF CONECT OAE 1 SBF CONECT CAS 4 SBF CAX H12 H13 CONECT CAX 3 CAS CAJ CAK CONECT CAJ 3 CAX CAL H14 CONECT CAL 3 CAJ CAZ H15 CONECT CAZ 3 CAL CBE CAM CONECT CBE 4 CAZ FAH FAI FAG CONECT FAH 1 CBE CONECT FAI 1 CBE CONECT FAG 1 CBE CONECT CAM 3 CAZ CAK H16 CONECT CAK 3 CAX CAM H17 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAN CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAP CONECT H10 1 CAQ CONECT H11 1 NAT CONECT H12 1 CAS CONECT H13 1 CAS CONECT H14 1 CAJ CONECT H15 1 CAL CONECT H16 1 CAM CONECT H17 1 CAK END HET 2DV 49 HETNAM 2DV [5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carb HETNAM 2 2DV amoyl)-1H-indol-1-yl]acetic acid FORMUL 2DV C20 H17 F3 N2 O6 S1 RESIDUE 2DW 49 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBC CAY CONECT CBC 3 N CAN CBB CONECT CAN 3 CBC CAI H4 CONECT CAI 3 CAN CAW H5 CONECT CAW 3 CAI OAT CAO CONECT OAT 2 CAW CAA CONECT CAA 4 OAT H6 H7 H8 CONECT CAO 3 CAW CBB H9 CONECT CBB 3 CBC CAO CAQ CONECT CAQ 3 CBB CAY H10 CONECT CAY 3 N CAQ CAV CONECT CAV 3 CAY OAC NAS CONECT OAC 1 CAV CONECT NAS 3 CAV SBE H11 CONECT SBE 4 NAS OAD OAE CAX CONECT OAD 1 SBE CONECT OAE 1 SBE CONECT CAX 3 SBE CAP CAJ CONECT CAP 3 CAX CBA H12 CONECT CBA 3 CAP CAL CAZ CONECT CAL 3 CBA CAH H13 CONECT CAH 3 CAL CAG H14 CONECT CAG 3 CAH CAK H15 CONECT CAK 3 CAG CAZ H16 CONECT CAZ 3 CBA CAK CAM CONECT CAM 3 CAZ CAJ H17 CONECT CAJ 3 CAX CAM H18 CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAN CONECT H5 1 CAI CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAO CONECT H10 1 CAQ CONECT H11 1 NAS CONECT H12 1 CAP CONECT H13 1 CAL CONECT H14 1 CAH CONECT H15 1 CAG CONECT H16 1 CAK CONECT H17 1 CAM CONECT H18 1 CAJ END HET 2DW 49 HETNAM 2DW {5-methoxy-2-[(naphthalen-2-ylsulfonyl)carbamoyl]-1H-in HETNAM 2 2DW dol-1-yl}acetic acid FORMUL 2DW C22 H18 N2 O6 S1 RESIDUE 2DX 84 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N5 C7 H6 CONECT N5 3 C3 C6 H7 CONECT C6 4 N5 H9 H10 H11 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H12 CONECT C10 4 N9 C12 C18 H13 CONECT C12 4 C10 C13 C17 H14 CONECT C13 4 C12 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C12 C16 H23 H24 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C29 CONECT C21 4 N20 C22 H25 H26 CONECT C22 4 C21 C24 N27 H27 CONECT C24 4 C22 C25 H28 H29 CONECT C25 4 C24 C26 H30 H31 CONECT C26 4 C25 N27 H32 H33 CONECT N27 3 C22 C26 C28 CONECT C28 4 N27 C29 H35 H36 CONECT C29 4 N20 C28 C31 H37 CONECT C31 3 C29 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H38 CONECT C34 4 N33 C35 C43 H39 CONECT C35 4 C34 C36 H40 H41 CONECT C36 4 C35 O37 H42 H43 CONECT O37 2 C36 C38 CONECT C38 3 O37 C39 C43 CONECT C39 3 C38 C40 H44 CONECT C40 3 C39 C41 H45 CONECT C41 3 C40 C42 H46 CONECT C42 3 C41 C43 H47 CONECT C43 3 C34 C38 C42 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 N5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N9 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C25 CONECT H31 1 C25 CONECT H32 1 C26 CONECT H33 1 C26 CONECT H35 1 C28 CONECT H36 1 C28 CONECT H37 1 C29 CONECT H38 1 N33 CONECT H39 1 C34 CONECT H40 1 C35 CONECT H41 1 C35 CONECT H42 1 C36 CONECT H43 1 C36 CONECT H44 1 C39 CONECT H45 1 C40 CONECT H46 1 C41 CONECT H47 1 C42 END HET 2DX 84 HETNAM 2DX (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)b HETNAM 2 2DX utanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4- HETNAM 3 2DX yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide FORMUL 2DX C30 H45 N5 O4 RESIDUE 2DY 88 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 H4 H5 CONECT C3 4 C2 N5 C7 H6 CONECT N5 3 C3 C6 H7 CONECT C6 4 N5 H9 H10 H11 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H12 CONECT C10 4 N9 C12 C18 H13 CONECT C12 4 C10 C13 C17 H14 CONECT C13 4 C12 C14 H15 H16 CONECT C14 4 C13 C15 H17 H18 CONECT C15 4 C14 C16 H19 H20 CONECT C16 4 C15 C17 H21 H22 CONECT C17 4 C12 C16 H23 H24 CONECT C18 3 C10 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 C33 CONECT C21 4 N20 C22 H25 H26 CONECT C22 4 C21 C24 N31 H27 CONECT C24 4 C22 C25 H28 H29 CONECT C25 3 C24 C26 C30 CONECT C26 3 C25 C27 H30 CONECT C27 3 C26 C28 H31 CONECT C28 3 C27 C29 H32 CONECT C29 3 C28 C30 H33 CONECT C30 3 C25 C29 N31 CONECT N31 3 C22 C30 C32 CONECT C32 4 N31 C33 H34 H35 CONECT C33 4 N20 C32 C35 H36 CONECT C35 3 C33 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 C38 H37 CONECT C38 4 N37 C40 C48 H38 CONECT C40 4 C38 C41 H39 H40 CONECT C41 4 C40 O42 H41 H42 CONECT O42 2 C41 C43 CONECT C43 3 O42 C44 C48 CONECT C44 3 C43 C45 H43 CONECT C45 3 C44 C46 H44 CONECT C46 3 C45 C47 H45 CONECT C47 3 C46 C48 H46 CONECT C48 3 C38 C43 C47 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 C3 CONECT H7 1 N5 CONECT H9 1 C6 CONECT H10 1 C6 CONECT H11 1 C6 CONECT H12 1 N9 CONECT H13 1 C10 CONECT H14 1 C12 CONECT H15 1 C13 CONECT H16 1 C13 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C15 CONECT H20 1 C15 CONECT H21 1 C16 CONECT H22 1 C16 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C21 CONECT H26 1 C21 CONECT H27 1 C22 CONECT H28 1 C24 CONECT H29 1 C24 CONECT H30 1 C26 CONECT H31 1 C27 CONECT H32 1 C28 CONECT H33 1 C29 CONECT H34 1 C32 CONECT H35 1 C32 CONECT H36 1 C33 CONECT H37 1 N37 CONECT H38 1 C38 CONECT H39 1 C40 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C41 CONECT H43 1 C44 CONECT H44 1 C45 CONECT H45 1 C46 CONECT H46 1 C47 END HET 2DY 88 HETNAM 2DY (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino) HETNAM 2 2DY butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4 HETNAM 3 2DY -yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-ca HETNAM 4 2DY rboxamide FORMUL 2DY C34 H45 N5 O4 RESIDUE 2DZ 48 CONECT O 1 C CONECT C 3 O OXT CA CONECT OXT 2 C H1 CONECT CA 4 C N H2 H3 CONECT N 3 CA CBD CAZ CONECT CBD 3 N CAO CBC CONECT CAO 3 CBD CAM H4 CONECT CAM 3 CAO CAX H5 CONECT CAX 3 CAM OAU CAQ CONECT OAU 2 CAX CAA CONECT CAA 4 OAU H6 H7 H8 CONECT CAQ 3 CAX CBC H9 CONECT CBC 3 CBD CAQ CAR CONECT CAR 3 CBC CAZ H10 CONECT CAZ 3 N CAR CAW CONECT CAW 3 CAZ OAC NAT CONECT OAC 1 CAW CONECT NAT 3 CAW SBH H11 CONECT SBH 4 NAT OAE OAF CBB CONECT OAE 1 SBH CONECT OAF 1 SBH CONECT CBB 3 SBH CAN CBA CONECT CAN 3 CBB CAL H12 CONECT CAL 3 CAN CAY H13 CONECT CAY 3 CAL CBG CAP CONECT CBG 4 CAY FAJ FAK FAI CONECT FAJ 1 CBG CONECT FAK 1 CBG CONECT FAI 1 CBG CONECT CAP 3 CAY CBA H14 CONECT CBA 3 CBB CAP NBF CONECT NBF 3 CBA OAH OAD CONECT OAH 1 NBF CONECT OAD 1 NBF CONECT H1 1 OXT CONECT H2 1 CA CONECT H3 1 CA CONECT H4 1 CAO CONECT H5 1 CAM CONECT H6 1 CAA CONECT H7 1 CAA CONECT H8 1 CAA CONECT H9 1 CAQ CONECT H10 1 CAR CONECT H11 1 NAT CONECT H12 1 CAN CONECT H13 1 CAL CONECT H14 1 CAP END HET 2DZ 48 HETNAM 2DZ [5-methoxy-2-({[2-nitro-4-(trifluoromethyl)phenyl]sulfo HETNAM 2 2DZ nyl}carbamoyl)-1H-indol-1-yl]acetic acid FORMUL 2DZ C19 H14 F3 N3 O8 S1 RESIDUE 2E1 45 CONECT C19 4 C20 N24 H191 H192 CONECT C20 4 C19 N21 H201 H202 CONECT C17 4 C16 N21 H171 H172 CONECT C16 4 C17 N24 H161 H162 CONECT N21 3 C20 C17 C3 CONECT C3 3 N21 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT N24 3 C19 C16 H24 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 N5 CONECT N5 3 N1 C4 H5 CONECT C4 3 C3 N5 C6 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 HA CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H24 1 N24 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H5 1 N5 CONECT H11 1 C11 CONECT HA 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2E1 45 HETNAM 2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1- HETNAM 2 2E1 YL-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL 2E1 C16 H20 Cl1 N5 O3 RESIDUE 2E2 50 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CAR C6 CONECT CAR 4 C5 H2 H3 H4 CONECT C6 3 C5 N1 H5 CONECT N1 3 C2 C6 CAJ CONECT CAJ 4 N1 OAF CAI H6 CONECT OAF 2 CAJ CAE CONECT CAI 4 CAJ CAG H7 H8 CONECT CAG 4 CAI OAH CAE H9 CONECT OAH 2 CAG CAB CONECT CAE 4 OAF CAG CAC H10 CONECT CAC 4 CAE OAD H11 H12 CONECT OAD 2 CAC CAB CONECT CAB 4 OAH OAD PAA CAU CONECT PAA 4 CAB OBB OBA OBC CONECT OBB 2 PAA H13 CONECT OBA 1 PAA CONECT OBC 2 PAA H14 CONECT CAU 3 CAB CAV CAZ CONECT CAV 3 CAU CAW H15 CONECT CAW 3 CAV CAX H16 CONECT CAX 3 CAW CCA CAY CONECT CCA 3 CAX OCB OCA CONECT OCB 2 CCA H17 CONECT OCA 1 CCA CONECT CAY 3 CAX CAZ H18 CONECT CAZ 3 CAU CAY H19 CONECT H1 1 N3 CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 C6 CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 OBB CONECT H14 1 OBC CONECT H15 1 CAV CONECT H16 1 CAW CONECT H17 1 OCB CONECT H18 1 CAY CONECT H19 1 CAZ END HET 2E2 50 HETNAM 2E2 1-{3,5-O-[(4-carboxyphenyl)(phosphono)methylidene]-2-de HETNAM 2 2E2 oxy-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4 HETNAM 3 2E2 (1H,3H)-dione FORMUL 2E2 C18 H19 N2 O10 P1 RESIDUE 2E3 55 CONECT CAA 4 CAS HAA HAAA HAAB CONECT CAS 3 CAA CAN CAV CONECT CAN 3 CAS CAX HAN CONECT CAX 3 CAN CAZ CAY CONECT CAZ 4 CAX CAB CAC CAP CONECT CAB 4 CAZ HAB HABA HABB CONECT CAC 4 CAZ HAC HACA HACB CONECT CAP 4 CAZ CAQ HAP HAPA CONECT CAQ 4 CAP CBA HAQ HAQA CONECT CBA 4 CAQ CAD CAE CAY CONECT CAD 4 CBA HAD HADA HADB CONECT CAE 4 CBA HAE HAEA HAEB CONECT CAY 3 CAX CBA CAO CONECT CAO 3 CAY CAV HAO CONECT CAV 3 CAS CAO CAW CONECT CAW 3 CAV CAM CAU CONECT CAM 3 CAW CAT HAM CONECT CAU 3 CAW OAH CAL CONECT OAH 2 CAU HOAH CONECT CAL 3 CAU CAK HAL CONECT CAK 3 CAL CAT HAK CONECT CAT 3 CAM CAK CAJ CONECT CAJ 3 CAT CAI HAJ CONECT CAI 3 CAJ CAR HAI CONECT CAR 3 CAI OAG OAF CONECT OAG 2 CAR HOAG CONECT OAF 1 CAR CONECT HAA 1 CAA CONECT HAAA 1 CAA CONECT HAAB 1 CAA CONECT HAN 1 CAN CONECT HAB 1 CAB CONECT HABA 1 CAB CONECT HABB 1 CAB CONECT HAC 1 CAC CONECT HACA 1 CAC CONECT HACB 1 CAC CONECT HAP 1 CAP CONECT HAPA 1 CAP CONECT HAQ 1 CAQ CONECT HAQA 1 CAQ CONECT HAD 1 CAD CONECT HADA 1 CAD CONECT HADB 1 CAD CONECT HAE 1 CAE CONECT HAEA 1 CAE CONECT HAEB 1 CAE CONECT HAO 1 CAO CONECT HAM 1 CAM CONECT HOAH 1 OAH CONECT HAL 1 CAL CONECT HAK 1 CAK CONECT HAJ 1 CAJ CONECT HAI 1 CAI CONECT HOAG 1 OAG END HET 2E3 55 HETNAM 2E3 (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetr HETNAM 2 2E3 ahydronaphthalen-2-yl)phenyl]prop-2-enoic acid FORMUL 2E3 C24 H28 O3 RESIDUE 2E4 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 H2 CONECT O14 2 P13 H3 CONECT P13 4 O14 O15 O16 O12 CONECT O15 1 P13 CONECT O16 2 P13 H4 CONECT O12 2 P13 P9 CONECT P9 4 O12 O10 O11 O8 CONECT O10 1 P9 CONECT O11 2 P9 H5 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H6 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C1 C5 H8 CONECT C4 3 C5 N3 H9 CONECT N3 2 C2 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 O14 CONECT H4 1 O16 CONECT H5 1 O11 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C4 END HET 2E4 25 HETNAM 2E4 pyridin-3-ylmethyl trihydrogen diphosphate FORMUL 2E4 C6 H9 N1 O7 P2 RESIDUE 2E5 25 CONECT C1 3 C6 N2 H1 CONECT C3 3 C4 N2 H2 CONECT O14 1 P13 CONECT P13 4 O14 O15 O16 O12 CONECT O15 2 P13 H3 CONECT O16 2 P13 H4 CONECT O12 2 P13 P9 CONECT P9 4 O12 O10 O11 O8 CONECT O10 2 P9 H5 CONECT O11 1 P9 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H6 H7 CONECT C5 3 C7 C6 C4 CONECT C6 3 C1 C5 H8 CONECT C4 3 C3 C5 H9 CONECT N2 2 C1 C3 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 O15 CONECT H4 1 O16 CONECT H5 1 O10 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C4 END HET 2E5 25 HETNAM 2E5 pyridin-4-ylmethyl trihydrogen diphosphate FORMUL 2E5 C6 H9 N1 O7 P2 RESIDUE 2E6 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N4 H3 CONECT O14 2 P13 H4 CONECT P13 4 O14 O15 O16 O12 CONECT O15 1 P13 CONECT O16 2 P13 H5 CONECT O12 2 P13 P9 CONECT P9 4 O12 O10 O11 O8 CONECT O10 2 P9 H6 CONECT O11 1 P9 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H7 H8 CONECT C5 3 C7 C6 N4 CONECT C6 3 C1 C5 H9 CONECT N4 2 C3 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 O14 CONECT H5 1 O16 CONECT H6 1 O10 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C6 END HET 2E6 25 HETNAM 2E6 pyridin-2-ylmethyl trihydrogen diphosphate FORMUL 2E6 C6 H9 N1 O7 P2 RESIDUE 2E7 25 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N3 CL CONECT O10 2 P9 H2 CONECT P9 4 O10 O11 O12 O8 CONECT O11 1 P9 CONECT O12 2 P9 P13 CONECT P13 4 O12 O14 O15 O16 CONECT O14 2 P13 H3 CONECT O15 2 P13 H4 CONECT O16 1 P13 CONECT O8 2 P9 C7 CONECT C7 4 O8 C5 H5 H6 CONECT C5 3 C7 C4 C6 CONECT C4 3 C5 N3 H7 CONECT N3 2 C2 C4 CONECT C6 3 C1 C5 H8 CONECT CL 1 C2 CONECT H1 1 C1 CONECT H2 1 O10 CONECT H3 1 O14 CONECT H4 1 O15 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C4 CONECT H8 1 C6 END HET 2E7 25 HETNAM 2E7 (6-chloropyridin-3-yl)methyl trihydrogen diphosphate FORMUL 2E7 C6 H8 Cl1 N1 O7 P2 RESIDUE 2E8 59 CONECT CAL 4 CAN CBC H1 H2 CONECT CAN 4 CAL NBD H3 H4 CONECT NBD 3 CAN CAB CAO CONECT CAB 4 NBD H6 H7 H8 CONECT CAO 4 NBD CAM H9 H10 CONECT CAM 4 CAO CBC H11 H12 CONECT CBC 4 CAL CAM CAP H13 CONECT CAP 4 CBC NBE H14 H15 CONECT NBE 3 CAP NAS C4 CONECT NAS 2 NBE CAX CONECT C4 3 NBE N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H16 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAC C5 CONECT NAC 3 C6 H17 H18 CONECT C5 3 C4 C6 CAX CONECT CAX 3 NAS C5 CAV CONECT CAV 3 CAX CAJ CAE CONECT CAJ 3 CAV CAZ H19 CONECT CAE 3 CAV CAG H20 CONECT CAG 3 CAE CAY H21 CONECT CAY 3 CAG CAI CAZ CONECT CAI 3 CAY CAU H22 CONECT CAZ 3 CAJ CAY CAF CONECT CAF 3 CAZ CAD H23 CONECT CAD 3 CAF CAU H24 CONECT CAU 3 CAI CAD OAT CONECT OAT 2 CAU CAK CONECT CAK 4 OAT CAA H25 H26 CONECT CAA 4 CAK H27 H28 H29 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAN CONECT H4 1 CAN CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAB CONECT H9 1 CAO CONECT H10 1 CAO CONECT H11 1 CAM CONECT H12 1 CAM CONECT H13 1 CBC CONECT H14 1 CAP CONECT H15 1 CAP CONECT H16 1 C2 CONECT H17 1 NAC CONECT H18 1 NAC CONECT H19 1 CAJ CONECT H20 1 CAE CONECT H21 1 CAG CONECT H22 1 CAI CONECT H23 1 CAF CONECT H24 1 CAD CONECT H25 1 CAK CONECT H26 1 CAK CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 2E8 59 HETNAM 2E8 3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl) HETNAM 2 2E8 methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 2E8 C24 H28 N6 O1 RESIDUE 2E9 47 CONECT O1 1 C13 CONECT C13 3 O1 N2 N1 CONECT N2 3 C13 C14 H1 CONECT C14 3 N2 C17 C15 CONECT C17 3 C14 C16 H2 CONECT C16 3 C17 S H3 CONECT S 2 C16 C15 CONECT C15 3 C14 S H4 CONECT N1 3 C13 C12 H5 CONECT C12 4 N1 C11 H6 H7 CONECT C11 4 C12 C10 H8 H9 CONECT C10 4 C11 N H10 H11 CONECT N 3 C10 C9 H12 CONECT C9 4 N C5 H14 H15 CONECT C5 3 C9 C4 C6 CONECT C4 3 C5 O C3 CONECT O 2 C4 H16 CONECT C6 3 C5 C7 H17 CONECT C7 3 C6 CL C8 CONECT CL 1 C7 CONECT C8 3 C7 C3 H18 CONECT C3 3 C4 C8 C2 CONECT C2 4 C3 C1 H19 H20 CONECT C1 3 C2 C H21 CONECT C 3 C1 H22 H23 CONECT H1 1 N2 CONECT H2 1 C17 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 N1 CONECT H6 1 C12 CONECT H7 1 C12 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 N CONECT H14 1 C9 CONECT H15 1 C9 CONECT H16 1 O CONECT H17 1 C6 CONECT H18 1 C8 CONECT H19 1 C2 CONECT H20 1 C2 CONECT H21 1 C1 CONECT H22 1 C CONECT H23 1 C END HET 2E9 47 HETNAM 2E9 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amin HETNAM 2 2E9 o}propyl)-3-thiophen-3-ylurea FORMUL 2E9 C18 H22 Cl1 N3 O2 S1 RESIDUE 2EA 52 CONECT C1 3 C2 C6 C20 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 3 C3 C8 H7 CONECT C8 3 C7 N1 H8 CONECT N1 2 C8 C9 CONECT C9 3 C4 N1 H9 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 N2 CONECT C13 3 C12 C14 C17 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT N2 2 C12 C16 CONECT C16 3 N2 C17 H16 CONECT C17 4 C13 C16 C25 H17 CONECT C18 3 N3 C22 H18 CONECT N3 2 C18 C19 CONECT C19 3 N3 C20 H19 CONECT C20 3 C1 C19 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C18 C21 O1 CONECT O1 2 C22 C24 CONECT C24 4 O1 C23 H241 H242 CONECT C23 4 C24 C25 N4 H23 CONECT C25 4 C17 C23 H251 H252 CONECT N4 3 C23 HN41 HN42 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H241 1 C24 CONECT H242 1 C24 CONECT H23 1 C23 CONECT H251 1 C25 CONECT H252 1 C25 CONECT HN41 1 N4 CONECT HN42 1 N4 END HET 2EA 52 HETNAM 2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3 HETNAM 2 2EA -YL)OXY]METHYL}ETHYLAMINE FORMUL 2EA C25 H22 N4 O1 RESIDUE 2EB 40 CONECT I 1 C14 CONECT C14 3 I C C13 CONECT C 3 C14 O C1 CONECT O 2 C H1 CONECT C13 3 C14 C12 H2 CONECT C12 3 C13 CL C11 CONECT CL 1 C12 CONECT C11 3 C12 C1 H3 CONECT C1 3 C C11 C2 CONECT C2 4 C1 N H4 H5 CONECT N 3 C2 C3 H6 CONECT C3 4 N C4 H8 H9 CONECT C4 4 C3 C5 H10 H11 CONECT C5 4 C4 N1 H12 H13 CONECT N1 3 C5 C6 H14 CONECT C6 3 N1 O1 N2 CONECT O1 1 C6 CONECT N2 3 C6 C7 H15 CONECT C7 3 N2 C10 C8 CONECT C10 3 C7 C9 H16 CONECT C9 3 C10 S H17 CONECT S 2 C9 C8 CONECT C8 3 C7 S H18 CONECT H1 1 O CONECT H2 1 C13 CONECT H3 1 C11 CONECT H4 1 C2 CONECT H5 1 C2 CONECT H6 1 N CONECT H8 1 C3 CONECT H9 1 C3 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 N1 CONECT H15 1 N2 CONECT H16 1 C10 CONECT H17 1 C9 CONECT H18 1 C8 END HET 2EB 40 HETNAM 2EB 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3- HETNAM 2 2EB thiophen-3-ylurea FORMUL 2EB C15 H17 Cl1 I1 N3 O2 S1 RESIDUE 2EC 21 CONECT N6 3 C6 H61N H62N CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT N7 2 C5 C8 CONECT C4 3 C5 N9 N3 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 C50 H9M1 H9M2 CONECT N3 2 C4 C2 CONECT C50 4 C9M H501 H502 H503 CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT H61N 1 N6 CONECT H62N 1 N6 CONECT H8 1 C8 CONECT H9M1 1 C9M CONECT H9M2 1 C9M CONECT H501 1 C50 CONECT H502 1 C50 CONECT H503 1 C50 CONECT H2 1 C2 END HET 2EC 21 HETNAM 2EC 9-ETHYL-9H-PURIN-6-YLAMINE FORMUL 2EC C7 H9 N5 RESIDUE 2ED 63 CONECT O2 1 C18 CONECT O3 2 C HO3 CONECT O1 2 C2 HO1 CONECT C1 4 C2 N C H1 CONECT C2 4 O1 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 H6 H6A C10 CONECT C18 3 O2 C19 N CONECT C19 4 C18 H19 H19A H19B CONECT N 3 C1 C18 HN CONECT C 4 O3 C1 H HA CONECT HO3 1 O3 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H19B 1 C19 CONECT HN 1 N CONECT H 1 C CONECT HA 1 C CONECT C10 4 C6 C11 H17 H18 CONECT C11 4 C10 C12 H191 H20 CONECT C12 4 C11 C13 H21 H22 CONECT C13 4 C12 C14 H23 H24 CONECT C14 4 C13 C15 H25 H26 CONECT C15 4 C14 C16 H27 H28 CONECT C16 4 C15 C17 H29 H30 CONECT C17 4 C16 C181 H31 H32 CONECT C181 4 C17 C191 H33 H34 CONECT C191 4 C181 C20 H35 H36 CONECT C20 4 C191 H37 H38 H39 CONECT H17 1 C10 CONECT H18 1 C10 CONECT H191 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C13 CONECT H24 1 C13 CONECT H25 1 C14 CONECT H26 1 C14 CONECT H27 1 C15 CONECT H28 1 C15 CONECT H29 1 C16 CONECT H30 1 C16 CONECT H31 1 C17 CONECT H32 1 C17 CONECT H33 1 C181 CONECT H34 1 C181 CONECT H35 1 C191 CONECT H36 1 C191 CONECT H37 1 C20 CONECT H38 1 C20 CONECT H39 1 C20 END HET 2ED 63 HETSYN 2ED C2-ceramide HETNAM 2ED N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en- HETNAM 2 2ED 1-yl]acetamide FORMUL 2ED C20 H39 N1 O3 RESIDUE 2EE 60 CONECT CL 1 C5 CONECT C5 3 CL C4 C6 CONECT C4 3 C5 C3 H1 CONECT C6 3 C5 C7 H2 CONECT C7 3 C6 C8 C16 CONECT C8 3 C7 O C3 CONECT O 2 C8 C9 CONECT C9 4 O C10 H3 H4 CONECT C10 3 C9 C15 C11 CONECT C15 3 C10 C14 H5 CONECT C14 3 C15 C13 H6 CONECT C13 3 C14 C12 H7 CONECT C12 3 C13 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C3 3 C4 C8 C2 CONECT C2 4 C3 C1 H10 H11 CONECT C1 3 C2 C H12 CONECT C 3 C1 H13 H14 CONECT C16 4 C7 N H15 H16 CONECT N 3 C16 C17 H17 CONECT C17 4 N C18 H19 H20 CONECT C18 4 C17 C19 H21 H22 CONECT C19 4 C18 N1 H23 H24 CONECT N1 3 C19 C20 H25 CONECT C20 3 N1 O1 N2 CONECT O1 1 C20 CONECT N2 3 C20 C21 H26 CONECT C21 3 N2 C24 C22 CONECT C24 3 C21 C23 H27 CONECT C23 3 C24 S H28 CONECT S 2 C23 C22 CONECT C22 3 C21 S H29 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C9 CONECT H4 1 C9 CONECT H5 1 C15 CONECT H6 1 C14 CONECT H7 1 C13 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C2 CONECT H11 1 C2 CONECT H12 1 C1 CONECT H13 1 C CONECT H14 1 C CONECT H15 1 C16 CONECT H16 1 C16 CONECT H17 1 N CONECT H19 1 C17 CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 C18 CONECT H23 1 C19 CONECT H24 1 C19 CONECT H25 1 N1 CONECT H26 1 N2 CONECT H27 1 C24 CONECT H28 1 C23 CONECT H29 1 C22 END HET 2EE 60 HETNAM 2EE 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl] HETNAM 2 2EE amino}propyl)-3-thiophen-3-ylurea FORMUL 2EE C25 H28 Cl1 N3 O2 S1 RESIDUE 2EF 46 CONECT I 1 C16 CONECT C16 3 I C2 C15 CONECT C2 3 C16 O C3 CONECT O 2 C2 C1 CONECT C1 4 O C H1 H2 CONECT C 4 C1 H3 H4 H5 CONECT C15 3 C16 C14 H6 CONECT C14 3 C15 CL C13 CONECT CL 1 C14 CONECT C13 3 C14 C3 H7 CONECT C3 3 C2 C13 C4 CONECT C4 4 C3 N H8 H9 CONECT N 3 C4 C5 H10 CONECT C5 4 N C6 H12 H13 CONECT C6 4 C5 C7 H14 H15 CONECT C7 4 C6 N1 H16 H17 CONECT N1 3 C7 C8 H18 CONECT C8 3 N1 O1 N2 CONECT O1 1 C8 CONECT N2 3 C8 C9 H19 CONECT C9 3 N2 C12 C10 CONECT C12 3 C9 C11 H20 CONECT C11 3 C12 S H21 CONECT S 2 C11 C10 CONECT C10 3 C9 S H22 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C15 CONECT H7 1 C13 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 N CONECT H12 1 C5 CONECT H13 1 C5 CONECT H14 1 C6 CONECT H15 1 C6 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 N1 CONECT H19 1 N2 CONECT H20 1 C12 CONECT H21 1 C11 CONECT H22 1 C10 END HET 2EF 46 HETNAM 2EF 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-t HETNAM 2 2EF hiophen-3-ylurea FORMUL 2EF C17 H21 Cl1 I1 N3 O2 S1 RESIDUE 2EG 43 CONECT OP3 1 P CONECT OP1 2 P HO3 CONECT P 4 OP3 OP1 OP2 O5' CONECT OP2 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO1 CONECT C2' 4 C3' C1' H2' H2'' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 H1 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C21 H21 CONECT C21 4 N2 C22 H211 H212 CONECT C22 4 C21 H221 H222 H223 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT H2'' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT H1 1 N1 CONECT H21 1 N2 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT HO1 1 O3' CONECT HO2 1 OP2 CONECT HO3 1 OP1 END HET 2EG 43 HETNAM 2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE FORMUL 2EG C12 H18 N5 O7 P1 RESIDUE 2EH 27 CONECT C7 4 C7A O7C H7 H7A CONECT C8 4 C9 C7A H8 H8A CONECT C9 4 C8 H9 H9A H9B CONECT C12 4 CBA CCA H12 H12A CONECT C7A 4 C7 C8 CBA H7AA CONECT O7C 2 C7 HO7C CONECT CBA 4 C12 C7A HBA HBAA CONECT CCA 4 C12 CCB HCA HCAA CONECT CCB 4 CCA HCB HCBA HCBB CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H9B 1 C9 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H7AA 1 C7A CONECT HO7C 1 O7C CONECT HBA 1 CBA CONECT HBAA 1 CBA CONECT HCA 1 CCA CONECT HCAA 1 CCA CONECT HCB 1 CCB CONECT HCBA 1 CCB CONECT HCBB 1 CCB END HET 2EH 27 HETNAM 2EH (2S)-2-ethylhexan-1-ol FORMUL 2EH C8 H18 O1 RESIDUE 2EI 73 CONECT C1 4 C2 N C H1 CONECT C2 4 C1 C3 H2 H3 CONECT C3 4 C2 N1 C4 H4 CONECT C7 4 C6 H5 H6 H7 CONECT C8 3 C9 N1 H8 CONECT C9 3 C8 C10 C27 CONECT C10 3 C9 C11 N2 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 C14 H10 CONECT C14 3 C13 C15 H11 CONECT C15 3 C14 C16 O1 CONECT C16 3 C11 C15 H12 CONECT C19 3 C20 C18 H13 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C24 C23 CONECT C24 4 C22 N3 H15 H16 CONECT C27 3 C9 C31 C28 CONECT C30 3 C31 N4 H17 CONECT C31 3 C27 C30 H18 CONECT O2 1 C25 CONECT C25 3 C21 O2 N3 CONECT N3 3 C24 C25 C26 CONECT C26 4 N3 H19 H20 H21 CONECT C23 3 C22 C18 H22 CONECT C18 3 C19 C23 C17 CONECT C17 4 C18 O1 H23 H24 CONECT O1 2 C15 C17 CONECT N4 2 C30 C29 CONECT C29 3 N4 C28 H25 CONECT C28 3 C27 C29 H26 CONECT N2 2 C10 N1 CONECT N1 3 C3 C8 N2 CONECT C4 4 C3 N H27 H28 CONECT N 3 C1 C4 C5 CONECT C 4 C1 H29 H30 H31 CONECT C5 3 N O C6 CONECT O 1 C5 CONECT C6 4 C7 C5 H32 H33 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C3 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C14 CONECT H12 1 C16 CONECT H13 1 C19 CONECT H14 1 C20 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C30 CONECT H18 1 C31 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C23 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C29 CONECT H26 1 C28 CONECT H27 1 C4 CONECT H28 1 C4 CONECT H29 1 C CONECT H30 1 C CONECT H31 1 C CONECT H32 1 C6 CONECT H33 1 C6 END HET 2EI 73 HETNAM 2EI 2-methyl-5-[[3-[1-[(3~{S},5~{R})-5-methyl-1-propanoyl-p HETNAM 2 2EI yrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]met HETNAM 3 2EI hyl]-3~{H}-isoindol-1-one FORMUL 2EI C32 H33 N5 O3 RESIDUE 2EJ 41 CONECT O 1 C CONECT C 3 O N2 N CONECT N2 3 C C13 H1 CONECT C13 3 N2 C16 C14 CONECT C16 3 C13 C15 H2 CONECT C15 3 C16 S H3 CONECT S 2 C15 C14 CONECT C14 3 C13 S H4 CONECT N 3 C C1 H5 CONECT C1 4 N C2 H6 H7 CONECT C2 4 C1 C3 H8 H9 CONECT C3 4 C2 N1 H10 H11 CONECT N1 3 C3 C4 H12 CONECT C4 4 N1 C5 H14 H15 CONECT C5 3 C4 C10 C6 CONECT C10 3 C5 C9 H16 CONECT C9 3 C10 C11 C8 CONECT C11 2 C9 C12 CONECT C12 2 C11 H17 CONECT C8 3 C9 C7 H18 CONECT C7 3 C8 C6 H19 CONECT C6 3 C5 C7 H20 CONECT H1 1 N2 CONECT H2 1 C16 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 N CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C3 CONECT H11 1 C3 CONECT H12 1 N1 CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C10 CONECT H17 1 C12 CONECT H18 1 C8 CONECT H19 1 C7 CONECT H20 1 C6 END HET 2EJ 41 HETNAM 2EJ 1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylure HETNAM 2 2EJ a FORMUL 2EJ C17 H19 N3 O1 S1 RESIDUE 2EK 36 CONECT O 1 C8 CONECT C8 3 O N2 N1 CONECT N2 3 C8 C9 H1 CONECT C9 3 N2 C12 C10 CONECT C12 3 C9 C11 H2 CONECT C11 3 C12 S1 H3 CONECT S1 2 C11 C10 CONECT C10 3 C9 S1 H4 CONECT N1 3 C8 C7 H5 CONECT C7 4 N1 C6 H6 H7 CONECT C6 4 C7 C5 H8 H9 CONECT C5 4 C6 N H10 H11 CONECT N 3 C5 C4 H12 CONECT C4 4 N C2 H14 H15 CONECT C2 3 C4 C1 C3 CONECT C1 3 C2 C H16 CONECT C3 3 C2 CL1 S CONECT CL1 1 C3 CONECT S 2 C3 C CONECT C 3 C1 S CL CONECT CL 1 C CONECT H1 1 N2 CONECT H2 1 C12 CONECT H3 1 C11 CONECT H4 1 C10 CONECT H5 1 N1 CONECT H6 1 C7 CONECT H7 1 C7 CONECT H8 1 C6 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C5 CONECT H12 1 N CONECT H14 1 C4 CONECT H15 1 C4 CONECT H16 1 C1 END HET 2EK 36 HETNAM 2EK 1-(3-{[(2,5-dichlorothiophen-3-yl)methyl]amino}propyl)- HETNAM 2 2EK 3-thiophen-3-ylurea FORMUL 2EK C13 H15 Cl2 N3 O1 S2 RESIDUE 2EL 50 CONECT OAY 2 CAX H1 CONECT CAX 4 OAY CAW H2 H3 CONECT CAW 4 CAX OAV H4 H5 CONECT OAV 2 CAW CAU CONECT CAU 4 OAV CAI H6 H7 CONECT CAI 4 CAU SAH H8 H9 CONECT SAH 2 CAI CAG CONECT CAG 4 SAH CAF H10 H11 CONECT CAF 4 CAG CAE CAB H12 CONECT CAE 4 CAF NAD H13 H14 CONECT CAB 4 CAF OAA CAC H15 CONECT OAA 2 CAB H16 CONECT CAC 4 CAB NAD H17 H18 CONECT NAD 3 CAE CAC CAJ CONECT CAJ 4 NAD CAK H20 H21 CONECT CAK 3 CAJ CAN C6 CONECT CAN 3 CAK NAO H22 CONECT NAO 3 CAN C5 H23 CONECT C5 3 NAO C6 C4 CONECT C6 3 CAK C5 N1 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H24 CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAR CONECT NAR 3 C4 H25 H26 CONECT H1 1 OAY CONECT H2 1 CAX CONECT H3 1 CAX CONECT H4 1 CAW CONECT H5 1 CAW CONECT H6 1 CAU CONECT H7 1 CAU CONECT H8 1 CAI CONECT H9 1 CAI CONECT H10 1 CAG CONECT H11 1 CAG CONECT H12 1 CAF CONECT H13 1 CAE CONECT H14 1 CAE CONECT H15 1 CAB CONECT H16 1 OAA CONECT H17 1 CAC CONECT H18 1 CAC CONECT H20 1 CAJ CONECT H21 1 CAJ CONECT H22 1 CAN CONECT H23 1 NAO CONECT H24 1 C2 CONECT H25 1 NAR CONECT H26 1 NAR END HET 2EL 50 HETSYN 2EL DIETGLYCOL-THIO-DADME-IMMUCILLIN-A HETNAM 2EL (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)met HETNAM 2 2EL hyl]-4-({[2-(2-hydroxyethoxy)ethyl]sulfanyl}methyl)pyrr HETNAM 3 2EL olidin-3- ol FORMUL 2EL C16 H25 N5 O3 S1 RESIDUE 2EM 45 CONECT O 1 C7 CONECT C7 3 O N2 N1 CONECT N2 3 C7 C8 H1 CONECT C8 3 N2 C11 C9 CONECT C11 3 C8 C10 H2 CONECT C10 3 C11 S H3 CONECT S 2 C10 C9 CONECT C9 3 C8 S H4 CONECT N1 3 C7 C6 H5 CONECT C6 4 N1 C5 H6 H7 CONECT C5 4 C6 C4 H8 H9 CONECT C4 4 C5 N H10 H11 CONECT N 3 C4 C3 H12 CONECT C3 4 N C2 H14 H15 CONECT C2 3 C3 C12 C1 CONECT C12 3 C2 C17 C13 CONECT C17 3 C12 C16 H16 CONECT C16 3 C17 C15 H17 CONECT C15 3 C16 C14 H18 CONECT C14 3 C15 C13 H19 CONECT C13 3 C12 C14 S1 CONECT S1 2 C13 C1 CONECT C1 3 C2 S1 C CONECT C 4 C1 H20 H21 H22 CONECT H1 1 N2 CONECT H2 1 C11 CONECT H3 1 C10 CONECT H4 1 C9 CONECT H5 1 N1 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 N CONECT H14 1 C3 CONECT H15 1 C3 CONECT H16 1 C17 CONECT H17 1 C16 CONECT H18 1 C15 CONECT H19 1 C14 CONECT H20 1 C CONECT H21 1 C CONECT H22 1 C END HET 2EM 45 HETNAM 2EM 1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}prop HETNAM 2 2EM yl)-3-thiophen-3-ylurea FORMUL 2EM C18 H21 N3 O1 S2 RESIDUE 2EN 54 CONECT CL 1 C15 CONECT C15 3 CL C16 C14 CONECT C16 3 C15 C17 H1 CONECT C17 3 C16 C18 C3 CONECT C18 4 C17 C19 H2 H3 CONECT C19 3 C18 C20 H4 CONECT C20 3 C19 H5 H6 CONECT C3 3 C17 O C4 CONECT O 2 C3 C2 CONECT C2 4 O C1 H7 H8 CONECT C1 3 C2 C H9 CONECT C 3 C1 H10 H11 CONECT C14 3 C15 C4 H12 CONECT C4 3 C3 C14 C5 CONECT C5 4 C4 N H13 H14 CONECT N 3 C5 C6 H15 CONECT C6 4 N C7 H17 H18 CONECT C7 4 C6 C8 H19 H20 CONECT C8 4 C7 N1 H21 H22 CONECT N1 3 C8 C9 H23 CONECT C9 3 N1 O1 N2 CONECT O1 1 C9 CONECT N2 3 C9 C10 H24 CONECT C10 3 N2 C13 C11 CONECT C13 3 C10 C12 H25 CONECT C12 3 C13 S H26 CONECT S 2 C12 C11 CONECT C11 3 C10 S H27 CONECT H1 1 C16 CONECT H2 1 C18 CONECT H3 1 C18 CONECT H4 1 C19 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C2 CONECT H8 1 C2 CONECT H9 1 C1 CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C14 CONECT H13 1 C5 CONECT H14 1 C5 CONECT H15 1 N CONECT H17 1 C6 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C7 CONECT H21 1 C8 CONECT H22 1 C8 CONECT H23 1 N1 CONECT H24 1 N2 CONECT H25 1 C13 CONECT H26 1 C12 CONECT H27 1 C11 END HET 2EN 54 HETNAM 2EN 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy HETNAM 2 2EN )benzyl]amino}propyl)-3-thiophen-3-ylurea FORMUL 2EN C21 H26 Cl1 N3 O2 S1 RESIDUE 2EO 50 CONECT O1 1 C1 CONECT C1 3 O1 C5 N1 CONECT C5 4 C1 C6 H1 H2 CONECT C6 3 C5 N11 C7 CONECT N11 2 C6 N10 CONECT N10 3 N11 C17 C9 CONECT C17 4 N10 H3 H4 H5 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C15 C9 CONECT C15 3 C8 C14 H6 CONECT C14 3 C15 C13 H7 CONECT C13 3 C14 C12 H8 CONECT C12 3 C7 C13 H9 CONECT C9 3 N10 C8 O16 CONECT O16 1 C9 CONECT N1 3 C1 C18 H10 CONECT C18 3 N1 C19 C23 CONECT C19 3 C18 C20 H11 CONECT C20 3 C19 C21 O24 CONECT C21 3 C20 C22 C26 CONECT C22 3 C21 C23 H12 CONECT C23 3 C18 C22 H13 CONECT O24 2 C20 C25 CONECT C25 3 O24 C26 C27 CONECT C26 3 C21 C25 C30 CONECT C27 4 C25 C28 H14 H15 CONECT C28 4 C27 C29 H16 H17 CONECT C29 4 C28 C30 H18 H19 CONECT C30 4 C26 C29 H20 H21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C17 CONECT H4 1 C17 CONECT H5 1 C17 CONECT H6 1 C15 CONECT H7 1 C14 CONECT H8 1 C13 CONECT H9 1 C12 CONECT H10 1 N1 CONECT H11 1 C19 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C28 CONECT H17 1 C28 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H20 1 C30 CONECT H21 1 C30 END HET 2EO 50 HETNAM 2EO 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8, HETNAM 2 2EO 9-tetrahydrodibenzo[b,d]furan-3-yl)acetamide FORMUL 2EO C23 H21 N3 O3 RESIDUE 2EP 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C1' H2 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 H41 H42 CONECT C5 4 C4 C6 H51 H52 CONECT C6 4 N1 C5 H61 H62 CONECT C1' 4 C2 C2' H1'1 H1'2 CONECT C2' 4 C1' H2'1 H2'2 H2'3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H1'1 1 C1' CONECT H1'2 1 C1' CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H2'3 1 C2' END HET 2EP 23 HETNAM 2EP 2-ETHYLPIPERIDINE FORMUL 2EP C7 H15 N1 RESIDUE 2EQ 56 CONECT C20 4 C21 N4 H201 H202 CONECT C21 4 C20 O4 H211 H212 CONECT O4 2 C21 C22 CONECT C22 4 O4 C23 H221 H222 CONECT C23 4 C22 N4 H231 H232 CONECT N4 3 C20 C23 C19 CONECT C19 4 N4 C16 H191 H192 CONECT C16 3 C19 C17 C15 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C13 H18 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C18 C14 C9 CONECT C9 3 C13 C8 C7 CONECT C8 3 C9 C10 N2 CONECT C10 3 C8 O3 N3 CONECT O3 1 C10 CONECT N3 3 C10 C11 H3 CONECT C11 4 N3 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N2 2 C8 O5 CONECT O5 2 N2 C7 CONECT C7 3 C9 O5 C5 CONECT C5 3 C7 C6 C1 CONECT C6 3 C5 C4 H6 CONECT C4 3 C6 CL1 C3 CONECT CL1 1 C4 CONECT C3 3 C4 O2 C2 CONECT O2 2 C3 H2 CONECT C2 3 C3 C1 HA CONECT C1 3 C5 C2 O1 CONECT O1 2 C1 H1 CONECT H201 1 C20 CONECT H202 1 C20 CONECT H211 1 C21 CONECT H212 1 C21 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H3 1 N3 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H6 1 C6 CONECT H2 1 O2 CONECT HA 1 C2 CONECT H1 1 O1 END HET 2EQ 56 HETNAM 2EQ 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholi HETNAM 2 2EQ n-4-ylmethyl)phenyl]isoxazole-3-carboxamide FORMUL 2EQ C23 H24 Cl1 N3 O5 RESIDUE 2ER 62 CONECT N1 3 C2 C5 C1' CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 N1 C4 N6 CONECT N6 3 C5 C7 HN6 CONECT C7 3 N6 N8 H7 CONECT N8 2 C7 C1B CONECT C9 3 C4 N9 O9 CONECT N9 3 C9 HN9 HN9A CONECT O9 1 C9 CONECT O'1 1 P7' CONECT O'L 1 P7B CONECT C1' 4 N1 C2' O4' H1' CONECT C1B 4 N8 C2'' H1B H1BA CONECT C2'' 3 C1B O2B C3'' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT O2B 1 C2'' CONECT C3'' 4 C2'' O3B C4B H3'' CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT O3B 2 C3'' HO3B CONECT C4' 4 C3' O4' C5' H4' CONECT O4' 2 C1' C4' CONECT C4B 4 C3'' O4B C5B H4B CONECT O4B 2 C4B HO4B CONECT C5' 4 C4' O6' H5' H5'A CONECT C5B 4 C4B O6B H5B H5BA CONECT O6' 2 C5' P7' CONECT O6B 2 C5B P7B CONECT P7' 4 O'1 O6' O8' O9' CONECT P7B 4 O'L O6B O8B O9B CONECT O8' 2 P7' HO8' CONECT O8B 2 P7B HO8B CONECT O9' 2 P7' HO9' CONECT O9B 2 P7B HO9B CONECT H2 1 C2 CONECT HN6 1 N6 CONECT H7 1 C7 CONECT HN9 1 N9 CONECT HN9A 1 N9 CONECT H1' 1 C1' CONECT H1B 1 C1B CONECT H1BA 1 C1B CONECT H2' 1 C2' CONECT HO2' 1 O2' CONECT H3'' 1 C3'' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HO3B 1 O3B CONECT H4' 1 C4' CONECT H4B 1 C4B CONECT HO4B 1 O4B CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H5B 1 C5B CONECT H5BA 1 C5B CONECT HO8' 1 O8' CONECT HO8B 1 O8B CONECT HO9' 1 O9' CONECT HO9B 1 O9B END HET 2ER 62 HETNAM 2ER [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4- HETNAM 2 2ER DIHYDROXY-2-OXO-5-PHOSPHONOOXY-PENTYL]IMINOMETHYL]AMINO HETNAM 3 2ER ]IMIDAZOL-1-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL DIHYDR HETNAM 4 2ER OGEN PHOSPHATE FORMUL 2ER C15 H25 N5 O15 P2 RESIDUE 2ET 44 CONECT C10 4 N09 C11 H1 H2 CONECT C15 3 C14 C16 H3 CONECT C17 3 C11 C16 O18 CONECT C21 3 C22 C19 H4 CONECT C22 3 C21 C16 C23 CONECT O01 2 C02 H5 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 N09 H6 CONECT C05 4 C04 C06 H7 H8 CONECT C06 4 C05 C07 C08 H9 CONECT C07 4 C06 H10 H11 H12 CONECT C08 4 C06 H13 H14 H15 CONECT N09 3 C10 C04 H16 CONECT C11 3 C10 C17 C12 CONECT C12 3 C11 O13 C14 CONECT O13 2 C12 H18 CONECT C14 3 C15 C12 H19 CONECT C16 3 C15 C17 C22 CONECT O18 2 C17 C19 CONECT C19 3 C21 O18 O20 CONECT O20 1 C19 CONECT C23 4 C22 H20 H21 H22 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C15 CONECT H4 1 C21 CONECT H5 1 O01 CONECT H6 1 C04 CONECT H7 1 C05 CONECT H8 1 C05 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H12 1 C07 CONECT H13 1 C08 CONECT H14 1 C08 CONECT H15 1 C08 CONECT H16 1 N09 CONECT H18 1 O13 CONECT H19 1 C14 CONECT H20 1 C23 CONECT H21 1 C23 CONECT H22 1 C23 END HET 2ET 44 HETNAM 2ET N-[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]-L- HETNAM 2 2ET leucine FORMUL 2ET C17 H21 N1 O5 RESIDUE 2EU 46 CONECT N1 3 C5 C6 S1 CONECT C4 4 C1 F5 F6 F4 CONECT C5 4 N1 C10 H1 H2 CONECT C6 4 N1 C11 H3 H4 CONECT C7 3 C15 C14 C1 CONECT C8 3 C17 N2 C16 CONECT C10 4 C5 N2 H5 H6 CONECT C13 3 C9 C12 H7 CONECT C15 3 C7 C17 H8 CONECT C17 3 C8 C15 H9 CONECT C9 3 C13 C2 H10 CONECT C12 3 C13 S2 H11 CONECT S2 2 C12 C2 CONECT C2 3 C9 S2 S1 CONECT S1 4 N1 C2 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT C11 4 C6 N2 H12 H13 CONECT N2 3 C8 C10 C11 CONECT C16 3 C8 C14 H14 CONECT C14 3 C7 C16 H15 CONECT C1 4 C4 C7 C3 O3 CONECT C3 4 C1 F2 F3 F1 CONECT F2 1 C3 CONECT F3 1 C3 CONECT F1 1 C3 CONECT F5 1 C4 CONECT F6 1 C4 CONECT F4 1 C4 CONECT O3 2 C1 H16 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C13 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C9 CONECT H11 1 C12 CONECT H12 1 C11 CONECT H13 1 C11 CONECT H14 1 C16 CONECT H15 1 C14 CONECT H16 1 O3 END HET 2EU 46 HETNAM 2EU 1,1,1,3,3,3-hexafluoro-2-{4-[4-(thiophen-2-ylsulfonyl)p HETNAM 2 2EU iperazin-1-yl]phenyl}propan-2-ol FORMUL 2EU C17 H16 F6 N2 O3 S2 RESIDUE 2EV 52 CONECT S1 4 N2 C6 O12 O13 CONECT N2 3 S1 C7 C8 CONECT C3 4 C4 C5 C7 H1 CONECT C4 4 C3 C8 C10 H2 CONECT C5 3 C3 N9 O16 CONECT C6 3 S1 C15 C21 CONECT C7 4 N2 C3 H3 H4 CONECT C8 4 N2 C4 H5 H6 CONECT N9 3 C5 C22 C23 CONECT C10 3 C4 O17 N18 CONECT N11 2 C14 H7 CONECT O12 1 S1 CONECT O13 1 S1 CONECT C14 3 N11 C24 H8 CONECT C15 3 C6 CL1 C27 CONECT O16 1 C5 CONECT O17 1 C10 CONECT N18 3 C10 C24 H9 CONECT O19 2 C25 C26 CONECT CL1 1 C15 CONECT C21 3 C6 C28 H10 CONECT C22 4 N9 C26 H11 H12 CONECT C23 4 N9 C25 H13 H14 CONECT C24 4 C14 N18 H15 H16 CONECT C25 4 O19 C23 H17 H18 CONECT C26 4 O19 C22 H19 H20 CONECT C27 3 C15 C29 H21 CONECT C28 3 C21 C29 H22 CONECT C29 3 C27 C28 H23 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 N11 CONECT H8 1 C14 CONECT H9 1 N18 CONECT H10 1 C21 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C26 CONECT H20 1 C26 CONECT H21 1 C27 CONECT H22 1 C28 CONECT H23 1 C29 END HET 2EV 52 HETNAM 2EV (3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoeth HETNAM 2 2EV yl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide FORMUL 2EV C18 H23 Cl N4 O5 S RESIDUE 2EW 52 CONECT S1 4 N2 O11 O12 C13 CONECT N2 3 S1 C6 C7 CONECT C3 4 C4 C5 C6 H1 CONECT C4 4 C3 C7 C9 H2 CONECT C5 3 C3 N8 O15 CONECT C6 4 N2 C3 H3 H4 CONECT C7 4 N2 C4 H5 H6 CONECT N8 3 C5 C19 C20 CONECT C9 3 C4 O16 N17 CONECT N10 2 C14 H7 CONECT O11 1 S1 CONECT O12 1 S1 CONECT C13 3 S1 C24 C25 CONECT C14 3 N10 C21 H8 CONECT O15 1 C5 CONECT O16 1 C9 CONECT N17 3 C9 C21 H9 CONECT O18 2 C22 C23 CONECT C19 4 N8 C23 H10 H11 CONECT C20 4 N8 C22 H12 H13 CONECT C21 4 C14 N17 H14 H15 CONECT C22 4 O18 C20 H16 H17 CONECT C23 4 O18 C19 H18 H19 CONECT C24 3 C13 C27 H20 CONECT C25 3 C13 C26 H21 CONECT C26 3 C25 C28 H22 CONECT C27 3 C24 C28 H23 CONECT C28 3 C26 C27 H24 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H3 1 C6 CONECT H4 1 C6 CONECT H5 1 C7 CONECT H6 1 C7 CONECT H7 1 N10 CONECT H8 1 C14 CONECT H9 1 N17 CONECT H10 1 C19 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C22 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 END HET 2EW 52 HETNAM 2EW (3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl HETNAM 2 2EW )-1-(phenylsulfonyl)pyrrolidine-3-carboxamide FORMUL 2EW C18 H24 N4 O5 S RESIDUE 2EX 47 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C4 3 C3 N5 H3 CONECT N5 2 C4 C6 CONECT C6 3 C1 N5 F28 CONECT C7 3 C1 C8 C12 CONECT C8 3 C7 C9 H4 CONECT C9 3 C8 C10 H5 CONECT C10 3 C9 C11 O13 CONECT C11 3 C10 C12 C16 CONECT C12 3 C7 C11 H6 CONECT O13 2 C10 C14 CONECT C14 4 O13 C15 C17 H7 CONECT C15 4 C14 C16 C20 H8 CONECT C16 4 C11 C15 N21 C24 CONECT C17 4 C14 C18 H9 H10 CONECT C18 4 C17 O19 H11 H12 CONECT O19 2 C18 C20 CONECT C20 4 C15 O19 H13 H14 CONECT N21 2 C16 C22 CONECT C22 3 N21 N23 N26 CONECT N23 3 C22 C24 C27 CONECT C24 3 C16 N23 O25 CONECT O25 1 C24 CONECT N26 3 C22 H15 H16 CONECT C27 4 N23 H17 H18 H19 CONECT F28 1 C6 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C8 CONECT H5 1 C9 CONECT H6 1 C12 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C17 CONECT H10 1 C17 CONECT H11 1 C18 CONECT H12 1 C18 CONECT H13 1 C20 CONECT H14 1 C20 CONECT H15 1 N26 CONECT H16 1 N26 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H19 1 C27 END HET 2EX 47 HETNAM 2EX (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-met HETNAM 2 2EX hyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10' HETNAM 3 2EX -pyrano[4,3-b]chromen]-5(1H)-one FORMUL 2EX C20 H19 F1 N4 O3 RESIDUE 2EY 41 CONECT CL1 1 C19 CONECT C19 3 CL1 C18 C20 CONECT C18 3 C19 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C21 N3 CONECT C21 3 C16 C20 H3 CONECT C20 3 C19 C21 H4 CONECT N3 3 C16 C15 N2 CONECT C15 3 N3 C14 H5 CONECT C14 3 C15 N1 C11 CONECT N1 2 C14 N2 CONECT N2 2 N3 N1 CONECT C11 4 C14 C12 O1 H6 CONECT C12 4 C11 H7 H8 H9 CONECT O1 2 C11 C1 CONECT C1 3 O1 C6 C2 CONECT C6 3 C1 C7 C5 CONECT C7 3 C6 C8 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C9 C5 H13 CONECT C5 3 C6 C10 N4 CONECT N4 3 C5 C3 H14 CONECT O2 1 C3 CONECT C3 3 N4 O2 C2 CONECT C2 3 C1 C3 H15 CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C21 CONECT H4 1 C20 CONECT H5 1 C15 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C7 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 N4 CONECT H15 1 C2 END HET 2EY 41 HETNAM 2EY 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]eth HETNAM 2 2EY oxy}quinolin-2(1H)-one FORMUL 2EY C19 H15 Cl1 N4 O2 RESIDUE 2EZ 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 H4 CONECT C5 3 N1 C4 H5 CONECT C6 4 C2 C7 H61 H62 CONECT C7 4 C6 H71 H72 H73 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 END HET 2EZ 15 HETNAM 2EZ 2-ETHYLIMIDAZOLE FORMUL 2EZ C5 H8 N2 RESIDUE 2F0 48 CONECT O1 1 C11 CONECT C11 3 O1 N3 C7 CONECT N3 3 C11 H1 H2 CONECT C7 3 C11 C6 C8 CONECT C6 3 C7 C5 H3 CONECT C8 3 C7 CL1 C9 CONECT CL1 1 C8 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C5 H5 CONECT C5 3 C6 C10 N2 CONECT N2 3 C5 C4 H6 CONECT C4 3 N2 O N1 CONECT O 1 C4 CONECT N1 3 C4 C1 H7 CONECT C1 4 N1 C2 C3 C12 CONECT C2 4 C1 H8 H9 H10 CONECT C3 4 C1 H11 H12 H13 CONECT C12 3 C1 C17 C13 CONECT C17 3 C12 C16 H14 CONECT C16 3 C17 C18 C15 CONECT C18 3 C16 N4 C19 CONECT N4 2 C18 O2 CONECT O2 2 N4 H15 CONECT C19 4 C18 H16 H17 H18 CONECT C15 3 C16 C14 H19 CONECT C14 3 C15 C13 H20 CONECT C13 3 C12 C14 H21 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 N2 CONECT H7 1 N1 CONECT H8 1 C2 CONECT H9 1 C2 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C17 CONECT H15 1 O2 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C15 CONECT H20 1 C14 CONECT H21 1 C13 END HET 2F0 48 HETSYN 2F0 P32 HETNAM 2F0 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}p HETNAM 2 2F0 ropan-2-yl)carbamoyl]amino}benzamide FORMUL 2F0 C19 H21 Cl1 N4 O3 RESIDUE 2F1 44 CONECT O 1 C CONECT C 3 O N1 N2 CONECT N1 3 C C4 H1 CONECT C4 3 N1 C5 C9 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 H3 CONECT C9 3 C4 C8 H4 CONECT C8 3 C9 C7 H5 CONECT C7 3 C6 C8 BR1 CONECT BR1 1 C7 CONECT N2 3 C C12 H6 CONECT C12 4 N2 C23 C22 C13 CONECT C23 4 C12 H7 H8 H9 CONECT C22 4 C12 H10 H11 H12 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 H13 CONECT C15 3 C14 C16 H14 CONECT C16 3 C15 C17 H15 CONECT C17 3 C16 C18 C19 CONECT C18 3 C13 C17 H16 CONECT C19 3 C17 C20 C21 CONECT C20 3 C19 H17 H18 CONECT C21 4 C19 H19 H20 H21 CONECT H1 1 N1 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C9 CONECT H5 1 C8 CONECT H6 1 N2 CONECT H7 1 C23 CONECT H8 1 C23 CONECT H9 1 C23 CONECT H10 1 C22 CONECT H11 1 C22 CONECT H12 1 C22 CONECT H13 1 C14 CONECT H14 1 C15 CONECT H15 1 C16 CONECT H16 1 C18 CONECT H17 1 C20 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 END HET 2F1 44 HETNAM 2F1 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan HETNAM 2 2F1 -2-yl}urea FORMUL 2F1 C19 H21 Br1 N2 O1 RESIDUE 2F2 9 CONECT C1 4 O H1 H2 H3 CONECT O 2 C1 C CONECT C 4 O H4 H5 H6 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C END HET 2F2 9 HETNAM 2F2 dimethyl ether FORMUL 2F2 C2 H6 O1 RESIDUE 2F3 50 CONECT C1 3 C2 C6 N1 CONECT C2 3 C1 C3 C8 CONECT C3 3 C2 C4 H1 CONECT C7 3 C8 C9 C20 CONECT C8 3 C2 C7 H2 CONECT C9 3 C7 N1 CL1 CONECT C10 3 C16 C21 C24 CONECT C11 3 C12 C13 H4 CONECT C12 3 C11 C17 C25 CONECT C13 3 C11 C14 C16 CONECT C14 3 C13 N2 C18 CONECT C15 3 C16 C19 N2 CONECT C16 3 C10 C13 C15 CONECT C19 3 C15 O1 O3 CONECT C20 4 C7 N2 H5 H6 CONECT C21 3 C10 N3 O2 CONECT C22 3 N3 C23 H7 CONECT C24 3 C10 C23 H8 CONECT C4 3 C3 C5 H9 CONECT C5 3 C4 C6 H10 CONECT C6 3 C1 C5 H11 CONECT N1 2 C1 C9 CONECT N2 3 C14 C15 C20 CONECT C17 3 C12 C18 F1 CONECT C18 3 C14 C17 H12 CONECT O1 2 C19 H13 CONECT N3 3 C21 C22 H14 CONECT C23 3 C22 C24 H15 CONECT O2 1 C21 CONECT O3 1 C19 CONECT C25 4 C12 H16 H17 H18 CONECT F1 1 C17 CONECT H1 1 C3 CONECT H2 1 C8 CONECT H4 1 C11 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C22 CONECT H8 1 C24 CONECT H9 1 C4 CONECT H10 1 C5 CONECT H11 1 C6 CONECT H12 1 C18 CONECT H13 1 O1 CONECT H14 1 N3 CONECT H15 1 C23 CONECT H16 1 C25 CONECT H17 1 C25 CONECT H18 1 C25 CONECT CL1 1 C9 END HET 2F3 50 HETNAM 2F3 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-( HETNAM 2 2F3 2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic a HETNAM 3 2F3 cid FORMUL 2F3 C25 H17 Cl F N3 O3 RESIDUE 2F4 51 CONECT C01 4 N02 H1 H2 H3 CONECT N02 3 C01 C03 H4 CONECT C03 3 N02 C04 N08 CONECT C04 3 C03 C05 H5 CONECT C05 3 C04 C06 C09 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 N08 H7 CONECT N08 2 C03 C07 CONECT C09 3 C05 C10 C14 CONECT C10 3 C09 C11 H8 CONECT C11 3 C10 C12 H9 CONECT C12 3 C11 N13 H10 CONECT N13 2 C12 C14 CONECT C14 3 C09 N13 O15 CONECT O15 2 C14 C16 CONECT C16 3 O15 C17 C33 CONECT C17 3 C16 C18 H11 CONECT C18 3 C17 C19 H12 CONECT C19 3 C18 N20 C32 CONECT N20 3 C19 C21 H13 CONECT C21 3 N20 N22 N31 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 C30 CONECT C24 3 C23 C25 H15 CONECT C25 3 C24 C26 H16 CONECT C26 3 C25 F27 C28 CONECT F27 1 C26 CONECT C28 3 C26 F29 C30 CONECT F29 1 C28 CONECT C30 3 C23 C28 N31 CONECT N31 3 C21 C30 H17 CONECT C32 3 C19 C33 H18 CONECT C33 3 C16 C32 H19 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 N02 CONECT H5 1 C04 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C10 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 N20 CONECT H15 1 C24 CONECT H16 1 C25 CONECT H17 1 N31 CONECT H18 1 C32 CONECT H19 1 C33 END HET 2F4 51 HETNAM 2F4 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy} HETNAM 2 2F4 -N-methyl-3,4'-bipyridin-2'-amine FORMUL 2F4 C24 H18 F2 N6 O1 RESIDUE 2F5 49 CONECT O01 1 C02 CONECT C02 3 O01 C03 C12 CONECT C03 3 C02 N04 N11 CONECT N04 3 C03 C05 H1 CONECT C05 3 N04 C06 C10 CONECT C06 3 C05 C07 H2 CONECT C07 3 C06 C08 H3 CONECT C08 3 C07 C09 H4 CONECT C09 3 C08 C10 H5 CONECT C10 3 C05 C09 N11 CONECT N11 2 C03 C10 CONECT C12 3 C02 C13 C30 CONECT C13 3 C12 C14 H7 CONECT C14 3 C13 C15 H8 CONECT C15 3 C14 O16 C29 CONECT O16 2 C15 C17 CONECT C17 3 O16 N18 C22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H9 CONECT C20 3 C19 N21 H10 CONECT N21 2 C20 C22 CONECT C22 3 C17 N21 N23 CONECT N23 3 C22 C24 C28 CONECT C24 4 N23 C25 H11 H12 CONECT C25 4 C24 O26 H13 H14 CONECT O26 2 C25 C27 CONECT C27 4 O26 C28 H15 H16 CONECT C28 4 N23 C27 H17 H18 CONECT C29 3 C15 C30 H19 CONECT C30 3 C12 C29 H20 CONECT H1 1 N04 CONECT H2 1 C06 CONECT H3 1 C07 CONECT H4 1 C08 CONECT H5 1 C09 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C19 CONECT H10 1 C20 CONECT H11 1 C24 CONECT H12 1 C24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C29 CONECT H20 1 C30 END HET 2F5 49 HETNAM 2F5 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl HETNAM 2 2F5 ]oxy}phenyl)methanone FORMUL 2F5 C22 H19 N5 O3 RESIDUE 2F6 22 CONECT N3 2 C2 N4 CONECT C5 4 N4 H1 H2 H3 CONECT C6 3 C7 N4 H4 CONECT C7 3 C6 C8 C2 CONECT C8 3 C7 C9 N13 CONECT C10 3 C9 N11 H5 CONECT C1 4 C2 H6 H7 H8 CONECT C2 3 N3 C7 C1 CONECT N4 3 N3 C5 C6 CONECT C9 3 C8 C10 H9 CONECT N11 3 C10 N13 H10 CONECT N13 2 C8 N11 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C10 CONECT H6 1 C1 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C9 CONECT H10 1 N11 END HET 2F6 22 HETNAM 2F6 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole FORMUL 2F6 C8 H10 N4 RESIDUE 2F7 66 CONECT OE1 1 CD CONECT CD 3 OE1 OE2 CG CONECT OE2 2 CD H1 CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB C N H6 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H7 CONECT N 3 CA PBK H8 CONECT PBK 4 N OAL OAH OAY CONECT OAL 1 PBK CONECT OAH 2 PBK H9 CONECT OAY 2 PBK CAU CONECT CAU 4 OAY CBI H10 H11 CONECT CBI 4 CAU CBB NAW H12 CONECT CBB 3 CBI OAK OAE CONECT OAK 2 CBB H13 CONECT OAE 1 CBB CONECT NAW 3 CBI CBD H14 CONECT CBD 3 NAW OAG CBJ CONECT OAG 1 CBD CONECT CBJ 4 CBD CBG NAV H15 CONECT CBG 4 CBJ CAB CAR H16 CONECT CAB 4 CBG H17 H18 H19 CONECT CAR 4 CBG CAA H20 H21 CONECT CAA 4 CAR H22 H23 H24 CONECT NAV 3 CBJ CBC H25 CONECT CBC 3 NAV OAF CBF CONECT OAF 1 CBC CONECT CBF 3 CBC CAP CAQ CONECT CAP 3 CBF CAN H26 CONECT CAN 3 CAP CBE H27 CONECT CBE 3 CAN FAM CAO CONECT FAM 1 CBE CONECT CAO 3 CBE CAQ H28 CONECT CAQ 3 CBF CAO H29 CONECT H1 1 OE2 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 O CONECT H8 1 N CONECT H9 1 OAH CONECT H10 1 CAU CONECT H11 1 CAU CONECT H12 1 CBI CONECT H13 1 OAK CONECT H14 1 NAW CONECT H15 1 CBJ CONECT H16 1 CBG CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAR CONECT H21 1 CAR CONECT H22 1 CAA CONECT H23 1 CAA CONECT H24 1 CAA CONECT H25 1 NAV CONECT H26 1 CAP CONECT H27 1 CAN CONECT H28 1 CAO CONECT H29 1 CAQ END HET 2F7 66 HETNAM 2F7 N-(4-fluorobenzoyl)-L-alloisoleucyl-O-[(S)-{[(1S)-1,3-d HETNAM 2 2F7 icarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine FORMUL 2F7 C21 H29 F1 N3 O11 P1 RESIDUE 2F8 33 CONECT O6 2 C6 HO6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C1 4 O5 O1 C2 H1 CONECT O1 2 C1 CM CONECT CM 4 O1 H6 H7 H8 CONECT C2 4 C1 N2 C3 H2 CONECT N2 3 C2 C7 HN2 CONECT C7 3 N2 O7 C8 CONECT O7 1 C7 CONECT C8 4 C7 H81 H82 H83 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 O4 H4 CONECT O4 2 C4 HO4 CONECT HO6 1 O6 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H6 1 CM CONECT H7 1 CM CONECT H8 1 CM CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H83 1 C8 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET 2F8 33 HETSYN 2F8 methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside; HETSYN 2 2F8 methyl 2-acetamido-2-deoxy-alpha-D-glucoside; methyl 2 HETSYN 3 2F8 -acetamido-2-deoxy-D-glucoside; methyl 2-acetamido-2-de HETSYN 4 2F8 oxy-glucoside HETNAM 2F8 methyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside FORMUL 2F8 C9 H17 N1 O6 RESIDUE 2F9 63 CONECT OE1 2 CD H1 CONECT CD 3 OE1 OE2 CG CONECT OE2 1 CD CONECT CG 4 CD CB H2 H3 CONECT CB 4 CG CA H4 H5 CONECT CA 4 CB C N H6 CONECT C 3 CA OXT O CONECT OXT 2 C H7 CONECT O 1 C CONECT N 3 CA PBJ H8 CONECT PBJ 4 N OAL OAH OAX CONECT OAL 1 PBJ CONECT OAH 2 PBJ H9 CONECT OAX 2 PBJ CAT CONECT CAT 4 OAX CBH H10 H11 CONECT CBH 4 CAT CBA NAV H12 CONECT CBA 3 CBH OAK OAE CONECT OAK 1 CBA CONECT OAE 2 CBA H13 CONECT NAV 3 CBH CBC H14 CONECT CBC 3 NAV OAG CBI CONECT OAG 1 CBC CONECT CBI 4 CBC CBF NAU H15 CONECT CBF 4 CBI CAB CAA H16 CONECT CAB 4 CBF H17 H18 H19 CONECT CAA 4 CBF H20 H21 H22 CONECT NAU 3 CBI CBB H23 CONECT CBB 3 NAU OAF CBE CONECT OAF 1 CBB CONECT CBE 3 CBB CAP CAQ CONECT CAP 3 CBE CAN H24 CONECT CAN 3 CAP CBD H25 CONECT CBD 3 CAN FAM CAO CONECT FAM 1 CBD CONECT CAO 3 CBD CAQ H26 CONECT CAQ 3 CBE CAO H27 CONECT H1 1 OE1 CONECT H2 1 CG CONECT H3 1 CG CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CA CONECT H7 1 OXT CONECT H8 1 N CONECT H9 1 OAH CONECT H10 1 CAT CONECT H11 1 CAT CONECT H12 1 CBH CONECT H13 1 OAE CONECT H14 1 NAV CONECT H15 1 CBI CONECT H16 1 CBF CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 CAB CONECT H20 1 CAA CONECT H21 1 CAA CONECT H22 1 CAA CONECT H23 1 NAU CONECT H24 1 CAP CONECT H25 1 CAN CONECT H26 1 CAO CONECT H27 1 CAQ END HET 2F9 63 HETNAM 2F9 N-(4-fluorobenzoyl)-L-valyl-O-[(S)-{[(1S)-1,3-dicarboxy HETNAM 2 2F9 propyl]amino}(hydroxy)phosphoryl]-L-serine FORMUL 2F9 C20 H27 F1 N3 O11 P1 RESIDUE 2FA 32 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT H3' 1 C3' CONECT H2 1 O3' END HET 2FA 32 HETSYN 2FA 2-FLUOROADENOSINE HETNAM 2FA 2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHY HETNAM 2 2FA DRO-FURAN-3,4-DIOL FORMUL 2FA C10 H12 F1 N5 O4 RESIDUE 2FB 49 CONECT C1 4 C2 H11C H12C H13C CONECT C2 3 C1 N3 S6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 C9 CONECT C5 3 C4 S6 C7 CONECT S6 2 C2 C5 CONECT C7 4 C5 N8 C11 C19 CONECT N8 2 C7 C9 CONECT C9 3 C4 N8 N10 CONECT N10 3 C9 H101 H102 CONECT C11 3 C7 C12 C16 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H15 CONECT C16 3 C11 C15 H16 CONECT O17 2 C14 C18 CONECT C18 4 O17 H181 H182 H183 CONECT C19 3 C7 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H24 CONECT C25 3 C23 C26 C30 CONECT C26 3 C25 N27 H26 CONECT N27 2 C26 C28 CONECT C28 3 N27 N29 H28 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H30 CONECT H11C 1 C1 CONECT H12C 1 C1 CONECT H13C 1 C1 CONECT H101 1 N10 CONECT H102 1 N10 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H183 1 C18 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H28 1 C28 END HET 2FB 49 HETNAM 2FB (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylph HETNAM 2 2FB enyl)pyrrolo[3,4-d][1,3]thiazol-4-amine FORMUL 2FB C23 H19 N5 O1 S1 RESIDUE 2FC 57 CONECT C4 3 C2 C9 H1 CONECT C5 3 C3 C9 H2 CONECT C6 3 C7 C10 H3 CONECT C7 3 C6 C12 H4 CONECT C8 3 C11 C12 H5 CONECT C10 3 C6 C15 C11 CONECT C13 3 C9 N27 O28 CONECT C15 4 C10 C16 H6 H7 CONECT C17 4 C22 C16 H8 H9 CONECT C20 4 C18 N25 H10 H11 CONECT C21 4 C19 N25 H12 H13 CONECT C22 4 C17 C11 N27 H14 CONECT C1 3 C2 C3 H15 CONECT C2 3 C4 C1 H16 CONECT C3 3 C5 C1 H17 CONECT C9 3 C4 C5 C13 CONECT C11 3 C8 C10 C22 CONECT C12 3 C7 C8 N26 CONECT C14 3 N24 N26 O29 CONECT C16 4 C15 C17 H18 H19 CONECT C18 4 C20 N24 H20 H21 CONECT C19 4 C21 N24 H22 H23 CONECT C23 4 N25 H24 H25 H26 CONECT N24 3 C14 C18 C19 CONECT N25 3 C20 C21 C23 CONECT N26 3 C12 C14 H28 CONECT N27 3 C13 C22 H29 CONECT O28 1 C13 CONECT O29 1 C14 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C17 CONECT H9 1 C17 CONECT H10 1 C20 CONECT H11 1 C20 CONECT H12 1 C21 CONECT H13 1 C21 CONECT H14 1 C22 CONECT H15 1 C1 CONECT H16 1 C2 CONECT H17 1 C3 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H20 1 C18 CONECT H21 1 C18 CONECT H22 1 C19 CONECT H23 1 C19 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C23 CONECT H28 1 N26 CONECT H29 1 N27 END HET 2FC 57 HETNAM 2FC N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2 HETNAM 2 2FC -yl]-4-methylpiperazine-1-carboxamide FORMUL 2FC C23 H28 N4 O2 RESIDUE 2FD 31 CONECT O5' 2 C5' H5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT N9 3 C1' C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 F N1 CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 HN61 HN62 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' C3' H2'1 H2'2 CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT HN61 1 N6 CONECT HN62 1 N6 CONECT H8 1 C8 CONECT H2'1 1 C2' CONECT H2'2 1 C2' CONECT H3' 1 C3' CONECT H1 1 O3' END HET 2FD 31 HETSYN 2FD 2-FLUORO-2'-DEOXYADENOSINE HETNAM 2FD 5-(6-AMINO-2-FLUORO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHY HETNAM 2 2FD DRO-FURAN-3-OL FORMUL 2FD C10 H12 F1 N5 O3 RESIDUE 2FE 38 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT F1' 1 C2' CONECT N9 3 C8 C4 C1' CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H2 CONECT N1 3 C2 C6 C10 CONECT C6 3 C5 N1 N6 CONECT C10 3 N1 C11 H10 CONECT C11 3 C10 N6 H11 CONECT N6 2 C6 C11 CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT H8 1 C8 CONECT H2 1 C2 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2FE 38 HETSYN 2FE 3-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETSYN 2 2FE yl)-3H-imidazo[2,1-i]purine HETNAM 2FE 2'-fluoro-2'-deoxy-1,N6-ethenoadenine FORMUL 2FE C12 H13 F1 N5 O6 P1 RESIDUE 2FF 55 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 O13 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C30 CONECT O13 2 C3 C8 CONECT C8 4 O13 C7 H81 H82 CONECT C7 4 C2 C8 C10 C14 CONECT C10 4 C7 C11 H101 H102 CONECT C11 4 C10 N22 H111 H112 CONECT N22 3 C11 C13 C15 CONECT C13 4 N22 C14 H131 H132 CONECT C14 4 C7 C13 H141 H142 CONECT C15 3 N22 C32 O61 CONECT C32 3 C15 O35 C20 CONECT O35 2 C32 C18 CONECT C18 3 O35 C19 C21 CONECT C19 3 C18 C20 H19 CONECT C20 3 C32 C19 H20 CONECT C21 2 C18 C22 CONECT C22 2 C21 C46 CONECT C46 3 C22 C24 C28 CONECT C24 3 C46 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C27 H26 CONECT C27 3 C26 C28 H27 CONECT C28 3 C46 C27 H28 CONECT O61 1 C15 CONECT C30 4 C6 N64 H301 H302 CONECT N64 3 C30 H641 H642 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H641 1 N64 CONECT H642 1 N64 END HET 2FF 55 HETNAM 2FF (5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1 HETNAM 2 2FF '-yl)(5-(phenylethynyl)furan-2-yl)methanone FORMUL 2FF C26 H24 N2 O3 RESIDUE 2FG 23 CONECT C1 4 O1 C2 O5 H1 CONECT O1 2 C1 HO1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 2FG 23 HETSYN 2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE; 2-deoxy-2-fluo HETSYN 2 2FG ro-beta-D-galactose; 2-deoxy-2-fluoro-D-galactose; 2-de HETSYN 3 2FG oxy-2-fluoro-galactose HETNAM 2FG 2-deoxy-2-fluoro-beta-D-galactopyranose FORMUL 2FG C6 H11 F O5 RESIDUE 2FH 85 CONECT FE 4 NA NB NC ND CONECT CHA 3 C1A C4D CG CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT NA 3 FE C1A C4A CONECT C1A 3 CHA NA C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB NA C3A CONECT CAA 4 C2A CBA HAA1 HAA2 CONECT CBA 4 CAA CGA HBA1 HBA2 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H1A CONECT CMA 4 C3A HMA1 HMA2 HMA3 CONECT NB 3 FE C1B C4B CONECT C1B 3 CHB NB C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC NB C3B CONECT CMB 4 C2B HMB1 HMB2 HMB3 CONECT CAB 3 C3B CBB HAB CONECT CBB 3 CAB HBB1 HBB2 CONECT NC 3 FE C1C C4C CONECT C1C 3 CHC NC C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD NC C3C CONECT CMC 4 C2C HMC1 HMC2 HMC3 CONECT CAC 3 C3C CBC HAC CONECT CBC 3 CAC HBC1 HBC2 CONECT ND 3 FE C1D C4D CONECT C1D 3 CHD ND C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA ND C3D CONECT CMD 4 C2D HMD1 HMD2 HMD3 CONECT CAD 4 C3D CBD HAD1 HAD2 CONECT CBD 4 CAD CGD HBD1 HBD2 CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHA CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HBA1 1 CBA CONECT HBA2 1 CBA CONECT H1A 1 O2A CONECT HMA1 1 CMA CONECT HMA2 1 CMA CONECT HMA3 1 CMA CONECT HMB1 1 CMB CONECT HMB2 1 CMB CONECT HMB3 1 CMB CONECT HAB 1 CAB CONECT HBB1 1 CBB CONECT HBB2 1 CBB CONECT HMC1 1 CMC CONECT HMC2 1 CMC CONECT HMC3 1 CMC CONECT HAC 1 CAC CONECT HBC1 1 CBC CONECT HBC2 1 CBC CONECT HMD1 1 CMD CONECT HMD2 1 CMD CONECT HMD3 1 CMD CONECT HAD1 1 CAD CONECT HAD2 1 CAD CONECT HBD1 1 CBD CONECT HBD2 1 CBD CONECT H1D 1 O1D CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ END HET 2FH 85 HETNAM 2FH 2-PHENYLHEME FORMUL 2FH C40 H36 Fe N4 O4 RESIDUE 2FI 35 CONECT O3P 2 P HO3P CONECT P 4 O3P O1P O2P O5' CONECT O1P 1 P CONECT O2P 2 P HO2P CONECT O5' 2 P C5' CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT F1' 1 C2' CONECT C2' 4 F1' C1' C3' H2' CONECT C5' 4 O5' C4' H5' H5'A CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 N9 C2' O4' H1' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT HO3P 1 O3P CONECT HO2P 1 O2P CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H3' 1 C3' CONECT HO3' 1 O3' END HET 2FI 35 HETSYN 2FI 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranos HETSYN 2 2FI yl)-1,9-dihydro-6H-purin-6-one HETNAM 2FI 2'-fluoro-2'-deoxyinosine FORMUL 2FI C10 H12 F1 N4 O7 P1 RESIDUE 2FJ 124 CONECT C1 3 N1 C2 H1 CONECT N1 3 C1 C5 RU1 CONECT C2 3 C1 C3 H2 CONECT N2 3 C7 C11 RU1 CONECT C3 3 C2 C4 H3 CONECT N3 3 C13 C17 RU1 CONECT C4 3 C3 C5 C6 CONECT N4 3 C18 C22 RU1 CONECT C5 3 N1 C4 C11 CONECT N5 3 C23 C27 RU1 CONECT C6 3 C4 N8 C12 CONECT N6 3 C28 C32 RU1 CONECT C7 3 N2 C8 H4 CONECT N7 3 C33 C37 RU2 CONECT C8 3 C7 C9 H5 CONECT N8 2 C6 C38 CONECT C9 3 C8 C10 H6 CONECT N9 3 C39 C43 RU2 CONECT C10 3 C9 C11 C12 CONECT N10 2 C12 C44 CONECT C11 3 N2 C5 C10 CONECT N11 3 C45 C49 RU2 CONECT C12 3 C6 C10 N10 CONECT N12 3 C50 C54 RU2 CONECT C13 3 N3 C14 H7 CONECT N13 3 C55 C59 RU2 CONECT C14 3 C13 C15 H8 CONECT N14 3 C60 C64 RU2 CONECT C15 3 C14 C16 H9 CONECT C16 3 C15 C17 H10 CONECT C17 3 N3 C16 C22 CONECT C18 3 N4 C19 H11 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 N4 C17 C21 CONECT C23 3 N5 C24 H15 CONECT C24 3 C23 C25 H16 CONECT C25 3 C24 C26 H17 CONECT C26 3 C25 C27 H18 CONECT C27 3 N5 C26 C32 CONECT C28 3 N6 C29 H19 CONECT C29 3 C28 C30 H20 CONECT C30 3 C29 C31 H21 CONECT C31 3 C30 C32 H22 CONECT C32 3 N6 C27 C31 CONECT C33 3 N7 C34 H23 CONECT C34 3 C33 C35 H24 CONECT C35 3 C34 C36 H25 CONECT C36 3 C35 C37 C38 CONECT C37 3 N7 C36 C43 CONECT C38 3 N8 C36 C44 CONECT C39 3 N9 C40 H26 CONECT C40 3 C39 C41 H27 CONECT C41 3 C40 C42 H28 CONECT C42 3 C41 C43 C44 CONECT C43 3 N9 C37 C42 CONECT C44 3 N10 C38 C42 CONECT C45 3 N11 C46 H29 CONECT C46 3 C45 C47 H30 CONECT C47 3 C46 C48 H31 CONECT C48 3 C47 C49 H32 CONECT C49 3 N11 C48 C54 CONECT C50 3 N12 C51 H33 CONECT C51 3 C50 C52 H34 CONECT C52 3 C51 C53 H35 CONECT C53 3 C52 C54 H36 CONECT C54 3 N12 C49 C53 CONECT C55 3 N13 C56 H37 CONECT C56 3 C55 C57 H38 CONECT C57 3 C56 C58 H39 CONECT C58 3 C57 C59 H40 CONECT C59 3 N13 C58 C64 CONECT C60 3 N14 C61 H41 CONECT C61 3 C60 C62 H42 CONECT C62 3 C61 C63 H43 CONECT C63 3 C62 C64 H44 CONECT C64 3 N14 C59 C63 CONECT RU1 6 N1 N2 N3 N4 CONECT RU1 6 N5 N6 CONECT RU2 6 N7 N9 N11 N12 CONECT RU2 6 N13 N14 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C13 CONECT H8 1 C14 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C23 CONECT H16 1 C24 CONECT H17 1 C25 CONECT H18 1 C26 CONECT H19 1 C28 CONECT H20 1 C29 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C33 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 C39 CONECT H27 1 C40 CONECT H28 1 C41 CONECT H29 1 C45 CONECT H30 1 C46 CONECT H31 1 C47 CONECT H32 1 C48 CONECT H33 1 C50 CONECT H34 1 C51 CONECT H35 1 C52 CONECT H36 1 C53 CONECT H37 1 C55 CONECT H38 1 C56 CONECT H39 1 C57 CONECT H40 1 C58 CONECT H41 1 C60 CONECT H42 1 C61 CONECT H43 1 C62 CONECT H44 1 C63 CONECT H11 1 C18 END HET 2FJ 124 HETNAM 2FJ tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapy HETNAM 2 2FJ rido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kap HETNAM 3 2FJ pa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L e HETNAM 4 2FJ nantiomer FORMUL 2FJ C64 H44 N14 Ru2 RESIDUE 2FK 2 CONECT O1 1 O2 CONECT O2 1 O1 END HET 2FK 2 HETNAM 2FK SUPEROXO ION FORMUL 2FK O2 1- RESIDUE 2FL 44 CONECT C2' 4 C3' C1' O2' H2' CONECT C3' 4 C2' C4' O3' H3' CONECT C4' 4 C3' C5' O1 H4' CONECT C5' 4 C4' C6' O5' H5' CONECT C6' 4 C5' O6' H6'1 H6'2 CONECT C1' 4 C2' O1' O5' H1' CONECT O1' 2 C1' HO1' CONECT O2' 2 C2' HO2' CONECT O3' 2 C3' HO3' CONECT O1 2 C4' C1 CONECT O5' 2 C5' C1' CONECT O6' 2 C6' HO6' CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 F2 C3 H2 CONECT F2 1 C2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 H61 H62 CONECT O6 2 C6 HO6 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6'1 1 C6' CONECT H6'2 1 C6' CONECT H1' 1 C1' CONECT HO1' 1 O1' CONECT HO2' 1 O2' CONECT HO3' 1 O3' CONECT HO6' 1 O6' CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO6 1 O6 END HET 2FL 44 HETSYN 2FL 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSYL-BETA-D-GLUCOPY HETSYN 2 2FL RANOSE HETNAM 2FL 2-FLUORO-2-DEOXY-LACTOSE FORMUL 2FL C12 H21 F1 O10 RESIDUE 2FM 20 CONECT O 2 C HO CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB HA CONECT N 3 CA HN1 HN2 CONECT CB 4 CA CG HB1 HB2 CONECT CG 4 CB SD HG1 HG2 CONECT SD 2 CG CE CONECT CE 4 SD FZ1 FZ2 HE CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT HO 1 O CONECT HA 1 CA CONECT HN1 1 N CONECT HN2 1 N CONECT HB1 1 CB CONECT HB2 1 CB CONECT HG1 1 CG CONECT HG2 1 CG CONECT HE 1 CE END HET 2FM 20 HETSYN 2FM DIFLUOROMETHIONINE HETNAM 2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE FORMUL 2FM C5 H9 F2 N1 O2 S1 RESIDUE 2FN 89 CONECT C2 3 C4 S3 CL1 CONECT C4 3 C2 C5 H1 CONECT C5 3 C4 C6 H2 CONECT C6 3 C5 C7 S3 CONECT O8 2 C7 N9 CONECT C7 3 C6 O8 C10 CONECT O31 1 C21 CONECT C21 3 O31 C22 N20 CONECT C22 4 C21 C30 C23 H3 CONECT C30 4 C22 C29 H4 H5 CONECT C29 4 C30 N25 H6 H7 CONECT N25 3 C29 C26 C24 CONECT C26 4 N25 C28 C27 H9 CONECT C28 4 C26 H10 H11 H12 CONECT C27 4 C26 H13 H14 H15 CONECT C24 4 N25 C23 H16 H17 CONECT C23 4 C22 C24 H18 H19 CONECT N20 3 C21 C19 H20 CONECT C19 3 N20 C14 C18 CONECT C14 3 C19 O13 C15 CONECT O13 2 C14 C12 CONECT C12 4 O13 C11 H21 H22 CONECT C11 3 C12 N9 C10 CONECT N9 2 O8 C11 CONECT C10 3 C7 C11 H23 CONECT S3 2 C2 C6 CONECT CL1 1 C2 CONECT C18 3 C19 C17 O32 CONECT C17 3 C18 C16 H24 CONECT C16 3 C17 C15 H25 CONECT C15 3 C14 C16 H26 CONECT O32 2 C18 C33 CONECT C33 4 O32 C34 H27 H28 CONECT C34 4 C33 C35 H29 H30 CONECT C35 4 C34 O36 H31 H32 CONECT O36 2 C35 C37 CONECT C37 4 O36 C46 O38 H33 CONECT C46 4 C37 O47 C44 H34 CONECT O47 2 C46 H35 CONECT C44 4 C46 O45 C42 H36 CONECT O45 2 C44 H37 CONECT C42 4 C44 O42 C39 H38 CONECT O42 2 C42 H39 CONECT C39 4 C42 O38 C40 H40 CONECT O38 2 C37 C39 CONECT C40 4 C39 O41 H41 H42 CONECT O41 2 C40 H43 CONECT H1 1 C4 CONECT H2 1 C5 CONECT H3 1 C22 CONECT H4 1 C30 CONECT H5 1 C30 CONECT H6 1 C29 CONECT H7 1 C29 CONECT H9 1 C26 CONECT H10 1 C28 CONECT H11 1 C28 CONECT H12 1 C28 CONECT H13 1 C27 CONECT H14 1 C27 CONECT H15 1 C27 CONECT H16 1 C24 CONECT H17 1 C24 CONECT H18 1 C23 CONECT H19 1 C23 CONECT H20 1 N20 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H23 1 C10 CONECT H24 1 C17 CONECT H25 1 C16 CONECT H26 1 C15 CONECT H27 1 C33 CONECT H28 1 C33 CONECT H29 1 C34 CONECT H30 1 C34 CONECT H31 1 C35 CONECT H32 1 C35 CONECT H33 1 C37 CONECT H34 1 C46 CONECT H35 1 O47 CONECT H36 1 C44 CONECT H37 1 O45 CONECT H38 1 C42 CONECT H39 1 O42 CONECT H40 1 C39 CONECT H41 1 C40 CONECT H42 1 C40 CONECT H43 1 O41 END HET 2FN 89 HETNAM 2FN N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methox HETNAM 2 2FN y}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(pr HETNAM 3 2FN opan-2-yl)piperidine-4-carboxamide FORMUL 2FN C32 H42 Cl1 N3 O10 S1 RESIDUE 2FO 20 CONECT O3 2 C6 H1 CONECT C6 3 O3 O4 C2 CONECT O4 1 C6 CONECT C2 3 C6 C C3 CONECT C 3 C2 C1 N CONECT C1 3 C O1 O CONECT O1 1 C1 CONECT O 2 C1 H4 CONECT N 2 C H5 CONECT C3 3 C2 C4 H8 CONECT C4 3 C3 C5 H10 CONECT C5 3 C4 O2 H12 CONECT O2 2 C5 H2 CONECT H1 1 O3 CONECT H4 1 O CONECT H5 1 N CONECT H8 1 C3 CONECT H10 1 C4 CONECT H12 1 C5 CONECT H2 1 O2 END HET 2FO 20 HETNAM 2FO (2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobu HETNAM 2 2FO tanedioic acid FORMUL 2FO C7 H7 N1 O5 RESIDUE 2FP 34 CONECT P6 4 O6 O61 O62 O63 CONECT O6 2 P6 C6 CONECT C6 4 O6 C5 H61 H62 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 HO5 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HO4 CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HO3 CONECT C2 3 C3 O2 C1 CONECT O2 1 C2 CONECT C1 4 C2 O1 H11 H12A CONECT O1 2 C1 P1 CONECT O61 2 P6 HO61 CONECT O62 2 P6 HO62 CONECT O63 1 P6 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 H12 CONECT O13 2 P1 H13 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO61 1 O61 CONECT HO62 1 O62 CONECT H12 1 O12 CONECT H13 1 O13 END HET 2FP 34 HETNAM 2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM) FORMUL 2FP C6 H14 O12 P2 RESIDUE 2FQ 24 CONECT O 1 C6 CONECT C6 3 O C5 N1 CONECT C5 3 C6 N3 C4 CONECT N3 3 C5 H1 H2 CONECT C4 3 C5 C3 H3 CONECT N1 3 C6 C8 C7 CONECT C8 4 N1 H4 H5 H6 CONECT C7 3 N1 C3 N2 CONECT C3 3 C4 C7 C2 CONECT C2 3 C3 N H7 CONECT N 2 C2 C1 CONECT N2 2 C7 C1 CONECT C1 3 N N2 C CONECT C 4 C1 H8 H9 H10 CONECT H1 1 N3 CONECT H2 1 N3 CONECT H3 1 C4 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 C2 CONECT H8 1 C CONECT H9 1 C CONECT H10 1 C END HET 2FQ 24 HETNAM 2FQ 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one FORMUL 2FQ C9 H10 N4 O1 RESIDUE 2FR 55 CONECT C30 3 C25 C29 H30 CONECT C28 3 C27 C29 H28 CONECT C27 3 C28 C26 H27 CONECT C26 3 C27 C25 H26 CONECT C24 4 C23 H24 H24A H24B CONECT C23 4 C24 N7 C25 H23 CONECT N21 3 C20 HN21 HN2A CONECT C16 3 C17 C15 C18 CONECT C17 3 C16 C12 H17 CONECT C20 3 N21 O22 C19 CONECT C15 3 C16 C14 H15 CONECT C12 3 C17 C13 N8 CONECT C13 3 C12 C14 H13 CONECT C14 3 C15 C13 H14 CONECT C11 4 C10 H11 H11A H11B CONECT C10 3 C11 C5 N9 CONECT C4 3 C5 C3 N8 CONECT C5 3 C10 C4 C6 CONECT C6 3 C5 N1 H6 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N1 N7 CONECT O22 1 C20 CONECT C19 4 C20 C18 H19 H19A CONECT C18 4 C16 C19 H18 H18A CONECT N8 3 C12 C4 N9 CONECT N9 2 C10 N8 CONECT N1 2 C6 C2 CONECT N7 3 C23 C2 HN7 CONECT C25 3 C30 C26 C23 CONECT C29 3 C30 C28 H29 CONECT H30 1 C30 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H23 1 C23 CONECT HN21 1 N21 CONECT HN2A 1 N21 CONECT H17 1 C17 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H11B 1 C11 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT HN7 1 N7 CONECT H29 1 C29 END HET 2FR 55 HETSYN 2FR 3-{3-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]p HETSYN 2 2FR yridin-1-yl]-phenyl}-propionamide HETNAM 2FR 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazol HETNAM 2 2FR o[4,3-c]pyridin-1-yl)phenyl]propanamide FORMUL 2FR C24 H25 N5 O1 RESIDUE 2FS 60 CONECT C2 3 C4 O1 O3 CONECT C4 4 C2 C6 C10 H1 CONECT C6 4 C4 C7 H2 H3 CONECT C7 4 C6 C8 H4 H5 CONECT C8 4 C7 C9 H6 H7 CONECT C9 4 C8 C10 H8 H9 CONECT C12 3 O13 C10 N14 CONECT O13 1 C12 CONECT C16 4 C15 C17 H10 H11 CONECT C18 3 C19 C17 C23 CONECT C19 3 C18 C20 H12 CONECT C20 3 C19 C21 H13 CONECT C21 3 C20 C22 H14 CONECT C22 3 C21 C17 H15 CONECT C27 4 C28 N26 H16 H17 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H18 CONECT C30 3 C29 C31 H19 CONECT C31 3 C30 C32 H20 CONECT C32 3 C31 C33 H21 CONECT O1 2 C2 H22 CONECT O3 1 C2 CONECT C10 4 C4 C9 C12 H23 CONECT N14 3 C12 C15 C23 CONECT C15 4 C16 N14 H24 H25 CONECT C17 3 C16 C18 C22 CONECT C23 4 C18 N14 C25 H26 CONECT C25 4 C23 N26 H27 H28 CONECT N26 3 C27 C25 C34 CONECT C33 3 C28 C32 C34 CONECT C34 3 N26 C33 O35 CONECT O35 1 C34 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C19 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C31 CONECT H21 1 C32 CONECT H22 1 O1 CONECT H23 1 C10 CONECT H24 1 C15 CONECT H25 1 C15 CONECT H26 1 C23 CONECT H27 1 C25 CONECT H28 1 C25 END HET 2FS 60 HETNAM 2FS (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl HETNAM 2 2FS )methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclo HETNAM 3 2FS hexanecarboxylic acid FORMUL 2FS C26 H28 N2 O4 RESIDUE 2FT 17 CONECT O01 2 C02 HO01 CONECT C02 3 O01 O03 C04 CONECT O03 1 C02 CONECT C04 4 C02 C05 H04 H04A CONECT C05 4 C04 C06 H05 H05A CONECT C06 4 C05 F07 F08 C09 CONECT F07 1 C06 CONECT F08 1 C06 CONECT C09 3 C06 O10 O11 CONECT O10 1 C09 CONECT O11 2 C09 HO11 CONECT HO01 1 O01 CONECT H04 1 C04 CONECT H04A 1 C04 CONECT H05 1 C05 CONECT H05A 1 C05 CONECT HO11 1 O11 END HET 2FT 17 HETNAM 2FT 2,2-difluoropentanedioic acid FORMUL 2FT C5 H6 F2 O4 RESIDUE 2FU 10 CONECT C1 3 C2 C5 H1 CONECT O3 1 C2 CONECT C2 3 C1 O3 H2 CONECT C7 3 C5 O8 H7 CONECT C5 3 C1 C7 H5 CONECT O8 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H5 1 C5 END HET 2FU 10 HETNAM 2FU BUT-2-ENEDIAL FORMUL 2FU C4 H4 O2 RESIDUE 2FX 21 CONECT O1 2 C2 HO1 CONECT C2 3 O1 O3 C13 CONECT O3 1 C2 CONECT C4 3 C5 S12 C13 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C11 CONECT C7 3 C6 C8 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C6 C10 S12 CONECT S12 2 C4 C11 CONECT C13 4 C2 C4 H13 H13A CONECT HO1 1 O1 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H13A 1 C13 END HET 2FX 21 HETNAM 2FX 1-benzothiophen-2-ylacetic acid FORMUL 2FX C10 H8 O2 S1 RESIDUE 2FY 22 CONECT C5 3 C4 C10 O8 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 O2 CONECT C2 3 C3 C1 H2 CONECT C1 3 C2 C10 H1 CONECT C6 3 O1 C9 C10 CONECT C7 4 C9 H71C H72C H73C CONECT O1 1 C6 CONECT O2 2 C3 HA CONECT C9 4 C6 C7 H91C H92C CONECT C10 3 C5 C1 C6 CONECT O8 2 C5 H8 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT HA 1 O2 CONECT H8 1 O8 CONECT H91C 1 C9 CONECT H92C 1 C9 CONECT H71C 1 C7 CONECT H72C 1 C7 CONECT H73C 1 C7 END HET 2FY 22 HETNAM 2FY 1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE FORMUL 2FY C9 H10 O3 RESIDUE 2FZ 64 CONECT C7 3 C9 C10 H1 CONECT C6 3 C2 C12 H2 CONECT C1 3 C5 C8 H3 CONECT C5 3 C1 C12 H4 CONECT C4 3 C3 C11 H5 CONECT C3 3 C4 C10 H6 CONECT C2 3 C6 C8 H7 CONECT C8 3 C1 C2 C13 CONECT C9 3 C7 C11 C22 CONECT C10 3 C7 C3 N26 CONECT C11 3 C4 C9 O32 CONECT C12 3 C6 C5 F35 CONECT C13 3 C8 N28 O30 CONECT C14 3 N29 O31 O34 CONECT C15 4 C17 N26 H8 H9 CONECT C16 4 C18 N26 H10 H11 CONECT C17 4 C15 N27 H12 H13 CONECT C18 4 C16 N27 H14 H15 CONECT C19 4 C23 O33 H16 H17 CONECT C20 4 C23 O33 H18 H19 CONECT C21 4 C24 O32 H20 H21 CONECT C22 4 C9 C24 N28 H22 CONECT C23 4 C19 C20 N27 H23 CONECT C24 4 C21 C22 O34 H24 CONECT C25 4 N29 H25 H26 H27 CONECT N26 3 C10 C15 C16 CONECT N27 3 C17 C18 C23 CONECT N28 3 C13 C22 H29 CONECT N29 3 C14 C25 H30 CONECT O30 1 C13 CONECT O31 1 C14 CONECT O32 2 C11 C21 CONECT O33 2 C19 C20 CONECT O34 2 C14 C24 CONECT F35 1 C12 CONECT H1 1 C7 CONECT H2 1 C6 CONECT H3 1 C1 CONECT H4 1 C5 CONECT H5 1 C4 CONECT H6 1 C3 CONECT H7 1 C2 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C17 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C25 CONECT H29 1 N28 CONECT H30 1 N29 END HET 2FZ 64 HETNAM 2FZ (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)pi HETNAM 2 2FZ perazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbama HETNAM 3 2FZ te FORMUL 2FZ C25 H29 F1 N4 O5 RESIDUE 2G0 83 CONECT C1 4 C2 O5 C7 H1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 H6 H6A H6B CONECT C7 4 C1 C8 H7 H7A CONECT C8 3 C7 O6 N1 CONECT O6 1 C8 CONECT N1 3 C8 C9 HN1 CONECT C9 4 N1 C10 C11 H9 CONECT C10 3 C9 O7 N3 CONECT O7 1 C10 CONECT C11 4 C9 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 N2 H14 H14A CONECT N2 3 C14 HN2 HN2A CONECT N3 3 C10 C15 C19 CONECT C15 4 N3 C16 C17 H15 CONECT C16 3 C15 O8 N4 CONECT O8 1 C16 CONECT C17 4 C15 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 N3 C18 H19 H19A CONECT N4 3 C16 C20 HN4 CONECT C20 4 N4 C21 C22 H20 CONECT C21 3 C20 O9 N5 CONECT O9 1 C21 CONECT C22 4 C20 C23 H22 H22A CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 H24 H24A H24B CONECT C25 4 C23 H25 H25A H25B CONECT N5 3 C21 HN5 HN5A CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H6B 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT HN2 1 N2 CONECT HN2A 1 N2 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT HN4 1 N4 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H24B 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H25B 1 C25 CONECT HN5 1 N5 CONECT HN5A 1 N5 END HET 2G0 83 HETNAM 2G0 (2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihyd HETNAM 2 2G0 roxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexa HETNAM 3 2G0 noyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-c HETNAM 4 2G0 arboxamide FORMUL 2G0 C25 H45 N5 O8 RESIDUE 2G1 35 CONECT C01 4 C02 H1 H2 H3 CONECT C02 3 C01 N03 S06 CONECT N03 2 C02 C04 CONECT C04 3 N03 C05 C07 CONECT C05 3 C04 S06 H4 CONECT S06 2 C02 C05 CONECT C07 3 C04 C08 C12 CONECT C08 3 C07 C09 H5 CONECT C09 3 C08 C10 H6 CONECT C10 3 C09 C11 S13 CONECT C11 3 C10 C12 H7 CONECT C12 3 C07 C11 H8 CONECT S13 4 C10 O14 O15 N16 CONECT O14 1 S13 CONECT O15 1 S13 CONECT N16 3 S13 C17 H9 CONECT C17 4 N16 C18 H10 H11 CONECT C18 4 C17 C19 H12 H13 CONECT C19 4 C18 F20 F21 F22 CONECT F20 1 C19 CONECT F21 1 C19 CONECT F22 1 C19 CONECT H1 1 C01 CONECT H2 1 C01 CONECT H3 1 C01 CONECT H4 1 C05 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 N16 CONECT H10 1 C17 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C18 END HET 2G1 35 HETNAM 2G1 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl) HETNAM 2 2G1 benzenesulfonamide FORMUL 2G1 C13 H13 F3 N2 O2 S2 RESIDUE 2G2 51 CONECT O 2 C H1 CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C N CB H2 CONECT N 3 CA H3 H4 CONECT CB 4 CA CAN H6 H7 CONECT CAN 4 CB CAV H8 H9 CONECT CAV 3 CAN OAC NAR CONECT OAC 1 CAV CONECT NAR 3 CAV CBA H10 CONECT CBA 4 NAR CAX CAQ H11 CONECT CAX 3 CBA OAJ OAE CONECT OAJ 2 CAX H12 CONECT OAE 1 CAX CONECT CAQ 4 CBA OAT H13 H14 CONECT OAT 2 CAQ PBC CONECT PBC 4 OAT OAL OAG NAS CONECT OAL 2 PBC H15 CONECT OAG 1 PBC CONECT NAS 3 PBC CBB H16 CONECT CBB 4 NAS CAY CAP H17 CONECT CAY 3 CBB OAK OAF CONECT OAK 1 CAY CONECT OAF 2 CAY H18 CONECT CAP 4 CBB CAM H19 H20 CONECT CAM 4 CAP CAU H21 H22 CONECT CAU 3 CAM OAH OAB CONECT OAH 1 CAU CONECT OAB 2 CAU H23 CONECT H1 1 O CONECT H2 1 CA CONECT H3 1 N CONECT H4 1 N CONECT H6 1 CB CONECT H7 1 CB CONECT H8 1 CAN CONECT H9 1 CAN CONECT H10 1 NAR CONECT H11 1 CBA CONECT H12 1 OAJ CONECT H13 1 CAQ CONECT H14 1 CAQ CONECT H15 1 OAL CONECT H16 1 NAS CONECT H17 1 CBB CONECT H18 1 OAF CONECT H19 1 CAP CONECT H20 1 CAP CONECT H21 1 CAM CONECT H22 1 CAM CONECT H23 1 OAB END HET 2G2 51 HETNAM 2G2 L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amin HETNAM 2 2G2 o}(hydroxy)phosphoryl]-L-serine FORMUL 2G2 C13 H22 N3 O12 P1 RESIDUE 2G3 22 CONECT N24 3 C25 H12 H2 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C27 H15 H16 CONECT C27 4 C26 C28 C30 C29 CONECT C28 4 C27 H17 H18 H19 CONECT C30 4 C27 H20 H21 H22 CONECT C29 4 C27 H23 H24 H25 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H17 1 C28 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H23 1 C29 CONECT H24 1 C29 CONECT H25 1 C29 CONECT H2 1 N24 END HET 2G3 22 HETNAM 2G3 3,3-dimethylbutan-1-amine FORMUL 2G3 C6 H15 N1 RESIDUE 2G4 46 CONECT CAJ 3 CAH CAV H1 CONECT CAH 3 CAJ CAG H2 CONECT CAG 3 CAH CAI H3 CONECT CAI 3 CAG CAK H4 CONECT CAK 3 CAI CAV H5 CONECT CAV 3 CAJ CAK CAP CONECT CAP 4 CAV CAM H6 H7 CONECT CAM 4 CAP CAL H8 H9 CONECT CAL 4 CAM CAN H10 H11 CONECT CAN 4 CAL OAS H12 H13 CONECT OAS 2 CAN PAX CONECT PAX 4 OAS OAF OAC N CONECT OAF 2 PAX H14 CONECT OAC 1 PAX CONECT N 3 PAX CA H15 CONECT CA 4 N C CB H16 CONECT C 3 CA OXT O CONECT OXT 2 C H17 CONECT O 1 C CONECT CB 4 CA CG H18 H19 CONECT CG 4 CB CD H20 H21 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H22 CONECT H1 1 CAJ CONECT H2 1 CAH CONECT H3 1 CAG CONECT H4 1 CAI CONECT H5 1 CAK CONECT H6 1 CAP CONECT H7 1 CAP CONECT H8 1 CAM CONECT H9 1 CAM CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAN CONECT H13 1 CAN CONECT H14 1 OAF CONECT H15 1 N CONECT H16 1 CA CONECT H17 1 OXT CONECT H18 1 CB CONECT H19 1 CB CONECT H20 1 CG CONECT H21 1 CG CONECT H22 1 OE1 END HET 2G4 46 HETNAM 2G4 N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic ac HETNAM 2 2G4 id FORMUL 2G4 C15 H22 N1 O7 P1 RESIDUE 2G5 47 CONECT CAM 3 CAK CAY H1 CONECT CAK 3 CAM CAJ H2 CONECT CAJ 3 CAK CAL H3 CONECT CAL 3 CAJ CAN H4 CONECT CAN 3 CAL CAY H5 CONECT CAY 3 CAM CAN CAX CONECT CAX 3 CAY OAD NAR CONECT OAD 1 CAX CONECT NAR 3 CAX CBA H6 CONECT CBA 4 NAR CAW CAQ H7 CONECT CAW 3 CBA OAH OAC CONECT OAH 2 CAW H8 CONECT OAC 1 CAW CONECT CAQ 4 CBA OAT H9 H10 CONECT OAT 2 CAQ PBB CONECT PBB 4 OAT OAI OAE N CONECT OAI 2 PBB H11 CONECT OAE 1 PBB CONECT N 3 PBB CA H12 CONECT CA 4 N C CB H13 CONECT C 3 CA OXT O CONECT OXT 1 C CONECT O 2 C H14 CONECT CB 4 CA CG H15 H16 CONECT CG 4 CB CD H17 H18 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD H19 CONECT OE1 1 CD CONECT H1 1 CAM CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 CAL CONECT H5 1 CAN CONECT H6 1 NAR CONECT H7 1 CBA CONECT H8 1 OAH CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 OAI CONECT H12 1 N CONECT H13 1 CA CONECT H14 1 O CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CG CONECT H18 1 CG CONECT H19 1 OE2 END HET 2G5 47 HETNAM 2G5 N-[(S)-[(2S)-2-(benzoylamino)-2-carboxyethoxy](hydroxy) HETNAM 2 2G5 phosphoryl]-L-glutamic acid FORMUL 2G5 C15 H19 N2 O10 P1 RESIDUE 2G6 66 CONECT C7 4 C6 O8 H29 H30 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H31 CONECT C2 3 C1 C3 H32 CONECT C3 3 C2 C4 H33 CONECT C4 3 C3 C5 H34 CONECT C5 3 C6 C4 H35 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H36 CONECT C12 4 N11 P13 H27 H28 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H26 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT N24 3 C22 C25 H12 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C27 H15 H16 CONECT C27 4 C26 C28 C30 C29 CONECT C28 4 C27 H23 H24 H25 CONECT C30 4 C27 H20 H21 H22 CONECT C29 4 C27 H17 H18 H19 CONECT H29 1 C7 CONECT H30 1 C7 CONECT H31 1 C1 CONECT H32 1 C2 CONECT H33 1 C3 CONECT H34 1 C4 CONECT H35 1 C5 CONECT H36 1 N11 CONECT H27 1 C12 CONECT H28 1 C12 CONECT H26 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H23 1 C28 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C30 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C29 END HET 2G6 66 HETSYN 2G6 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G6 phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide HETNAM 2G6 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-d HETNAM 2 2G6 imethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphona HETNAM 3 2G6 midic acid FORMUL 2G6 C21 H36 N3 O5 P1 RESIDUE 2G7 60 CONECT C7 4 C6 O8 H25 H26 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H27 CONECT C2 3 C1 C3 H28 CONECT C3 3 C2 C4 H29 CONECT C4 3 C3 C5 H30 CONECT C5 3 C6 C4 H31 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H32 CONECT C12 4 N11 P13 H23 H24 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H22 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT C28 4 C26 H19 H20 H21 CONECT C26 4 C28 C29 C25 H15 CONECT C29 4 C26 H16 H17 H18 CONECT C25 4 C26 N24 H13 H14 CONECT N24 3 C22 C25 H12 CONECT H25 1 C7 CONECT H26 1 C7 CONECT H27 1 C1 CONECT H28 1 C2 CONECT H29 1 C3 CONECT H30 1 C4 CONECT H31 1 C5 CONECT H32 1 N11 CONECT H23 1 C12 CONECT H24 1 C12 CONECT H22 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C28 CONECT H15 1 C26 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H12 1 N24 END HET 2G7 60 HETSYN 2G7 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G7 phosphoryl]-N-(2-methylpropyl)-L-leucinamide HETNAM 2G7 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobut HETNAM 2 2G7 ylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid FORMUL 2G7 C19 H32 N3 O5 P1 RESIDUE 2G8 57 CONECT C7 4 C6 O8 H23 H24 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H25 CONECT C2 3 C1 C3 H26 CONECT C3 3 C2 C4 H27 CONECT C4 3 C3 C5 H28 CONECT C5 3 C6 C4 H29 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H30 CONECT C12 4 N11 P13 H21 H22 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H20 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT C29 4 C26 H17 H18 H19 CONECT C26 4 C29 C25 H15 H16 CONECT C25 4 C26 N24 H13 H14 CONECT N24 3 C22 C25 H12 CONECT H23 1 C7 CONECT H24 1 C7 CONECT H25 1 C1 CONECT H26 1 C2 CONECT H27 1 C3 CONECT H28 1 C4 CONECT H29 1 C5 CONECT H30 1 N11 CONECT H21 1 C12 CONECT H22 1 C12 CONECT H20 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C29 CONECT H15 1 C26 CONECT H16 1 C26 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H12 1 N24 END HET 2G8 57 HETSYN 2G8 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G8 phosphoryl]-N-propyl-L-leucinamide HETNAM 2G8 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2G8 1-oxo-1-(propylamino)pentan-2-yl)phosphonamidic acid FORMUL 2G8 C18 H30 N3 O5 P1 RESIDUE 2G9 63 CONECT C7 4 C6 O8 H27 H28 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H29 CONECT C2 3 C1 C3 H30 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H32 CONECT C5 3 C6 C4 H33 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H34 CONECT C12 4 N11 P13 H25 H26 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H24 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT N24 3 C22 C25 H12 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C28 C27 H15 CONECT C28 4 C26 C29 H19 H20 CONECT C27 4 C26 H16 H17 H18 CONECT C29 4 C28 H21 H22 H23 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C1 CONECT H30 1 C2 CONECT H31 1 C3 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 N11 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H24 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C26 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C27 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET 2G9 63 HETSYN 2G9 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2G9 phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide HETNAM 2G9 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2G9 1-(((S)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphon HETNAM 3 2G9 amidic acid FORMUL 2G9 C20 H34 N3 O5 P1 RESIDUE 2GA 25 CONECT C14 4 C10 H141 H142 H143 CONECT C10 3 C14 N4 C1 CONECT N4 3 C10 N8 H4 CONECT N8 2 N4 C9 CONECT C9 3 N8 C13 C1 CONECT C13 4 C9 H131 H132 H133 CONECT C1 3 C10 C9 S11 CONECT S11 2 C1 C2 CONECT C2 3 S11 S3 N5 CONECT S3 2 C2 C6 CONECT N5 2 C2 N7 CONECT N7 2 N5 C6 CONECT C6 3 S3 N7 S12 CONECT S12 2 C6 C15 CONECT C15 4 S12 H151 H152 H153 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H143 1 C14 CONECT H4 1 N4 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H133 1 C13 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H153 1 C15 END HET 2GA 25 HETNAM 2GA 2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULF HETNAM 2 2GA ANYL-1,3,4-THIADIAZOLE FORMUL 2GA C8 H10 N4 S3 RESIDUE 2GB 47 CONECT N 3 CA PBA H1 CONECT CA 4 N C CB H2 CONECT C 3 CA O OXT CONECT O 2 C H3 CONECT CB 4 CA CG H4 H5 CONECT CG 4 CB CD H6 H7 CONECT OXT 1 C CONECT CAP 3 CAS CAN H8 CONECT CAS 3 CAP CAO H9 CONECT CAO 3 CAS CAR H10 CONECT CAR 3 CAO CAQ H11 CONECT CAQ 3 CAR CAN H12 CONECT CAN 3 CAP CAQ CAI CONECT CAI 3 CAN CAM CAL CONECT CAM 3 CAI CAJ H13 CONECT CAJ 3 CAM CAH H14 CONECT CAL 3 CAI CAK H15 CONECT CAK 3 CAL CAH H16 CONECT CAH 3 CAJ CAK CAB CONECT CAB 4 CAH OAT H17 H18 CONECT OAT 2 CAB PBA CONECT PBA 4 N OAT OAV OAU CONECT OAV 2 PBA H19 CONECT OAU 1 PBA CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H20 CONECT H1 1 N CONECT H2 1 CA CONECT H3 1 O CONECT H4 1 CB CONECT H5 1 CB CONECT H6 1 CG CONECT H7 1 CG CONECT H8 1 CAP CONECT H9 1 CAS CONECT H10 1 CAO CONECT H11 1 CAR CONECT H12 1 CAQ CONECT H13 1 CAM CONECT H14 1 CAJ CONECT H15 1 CAL CONECT H16 1 CAK CONECT H17 1 CAB CONECT H18 1 CAB CONECT H19 1 OAV CONECT H20 1 OE1 END HET 2GB 47 HETNAM 2GB N-[(S)-(biphenyl-4-ylmethoxy)(hydroxy)phosphoryl]-L-glu HETNAM 2 2GB tamic acid FORMUL 2GB C18 H20 N1 O7 P1 RESIDUE 2GC 64 CONECT C7 4 C6 O8 H16 H17 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H18 CONECT C2 3 C1 C3 H19 CONECT C3 3 C2 C4 H20 CONECT C4 3 C3 C5 H21 CONECT C5 3 C6 C4 H22 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H32 CONECT C12 4 N11 P13 H14 H15 CONECT P13 4 C12 O14 O15 N16 CONECT O14 1 P13 CONECT O15 2 P13 H13 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT C27 3 C32 C28 C26 CONECT C32 3 C27 C31 H31 CONECT C31 3 C32 C30 H30 CONECT C30 3 C31 C29 H29 CONECT C29 3 C30 C28 H28 CONECT C28 3 C27 C29 H27 CONECT C26 4 C27 C25 H25 H26 CONECT C25 4 C26 N24 H23 H24 CONECT N24 3 C22 C25 H12 CONECT H16 1 C7 CONECT H17 1 C7 CONECT H18 1 C1 CONECT H19 1 C2 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H32 1 N11 CONECT H14 1 C12 CONECT H15 1 C12 CONECT H13 1 O15 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H31 1 C32 CONECT H30 1 C31 CONECT H29 1 C30 CONECT H28 1 C29 CONECT H27 1 C28 CONECT H25 1 C26 CONECT H26 1 C26 CONECT H23 1 C25 CONECT H24 1 C25 CONECT H12 1 N24 END HET 2GC 64 HETSYN 2GC N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2GC phosphoryl]-N-(2-phenylethyl)-L-leucinamide HETNAM 2GC P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2GC 1-oxo-1-(phenethylamino)pentan-2-yl)phosphonamidic acid FORMUL 2GC C23 H32 N3 O5 P1 RESIDUE 2GD 27 CONECT C13 3 C04 C14 H1 CONECT N01 3 C02 H2 H3 CONECT C02 3 N01 N03 N17 CONECT N03 2 C02 C04 CONECT C04 3 C13 N03 C05 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H4 CONECT C07 3 C06 C08 H5 CONECT C08 3 C07 C09 H6 CONECT C09 3 C08 CL1 C11 CONECT CL1 1 C09 CONECT C11 3 C05 C09 CL2 CONECT CL2 1 C11 CONECT C14 3 C13 N15 N17 CONECT N15 3 C14 C16 H13 CONECT C16 4 N15 H14 H15 H16 CONECT N17 2 C02 C14 CONECT H1 1 C13 CONECT H2 1 N01 CONECT H3 1 N01 CONECT H4 1 C06 CONECT H5 1 C07 CONECT H6 1 C08 CONECT H13 1 N15 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C16 END HET 2GD 27 HETNAM 2GD 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamin HETNAM 2 2GD e FORMUL 2GD C11 H10 Cl2 N4 RESIDUE 2GE 31 CONECT C13 3 C04 C14 H1 CONECT C17 4 C16 C18 H2 H3 CONECT N01 3 C02 H4 H5 CONECT C02 3 N01 N03 N19 CONECT N03 2 C02 C04 CONECT C04 3 C13 N03 C05 CONECT C05 3 C04 C06 C11 CONECT C06 3 C05 C07 H6 CONECT C07 3 C06 C08 H7 CONECT C08 3 C07 C09 H8 CONECT C09 3 C08 CL1 C11 CONECT CL1 1 C09 CONECT C11 3 C05 C09 CL2 CONECT CL2 1 C11 CONECT C14 3 C13 N15 N19 CONECT N15 3 C14 C16 H9 CONECT C16 4 C17 N15 C18 H10 CONECT C18 4 C17 C16 H11 H12 CONECT N19 2 C02 C14 CONECT H1 1 C13 CONECT H2 1 C17 CONECT H3 1 C17 CONECT H4 1 N01 CONECT H5 1 N01 CONECT H6 1 C06 CONECT H7 1 C07 CONECT H8 1 C08 CONECT H9 1 N15 CONECT H10 1 C16 CONECT H11 1 C18 CONECT H12 1 C18 END HET 2GE 31 HETNAM 2GE N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-d HETNAM 2 2GE iamine FORMUL 2GE C13 H12 Cl2 N4 RESIDUE 2GF 32 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 2 P H1 CONECT OP2 1 P CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 3 C4' O3' C2' CONECT O3' 1 C3' CONECT C2' 4 C3' C1' H2'2 H2' CONECT C1' 4 O4' C2' N1 H1' CONECT N1 3 C1' C2 C6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N4 C5 CONECT N4 3 C4 H42 H41 CONECT C5 3 C4 C6 CL CONECT C6 3 N1 C5 H6 CONECT CL 1 C5 CONECT H1 1 OP1 CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H2'2 1 C2' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H42 1 N4 CONECT H41 1 N4 CONECT H6 1 C6 CONECT OP3 2 P H4 CONECT H4 1 OP3 END HET 2GF 32 HETSYN 2GF 5-CHLORO DEOXYCYTIDINE-5'-MONOPHOSPHATE HETNAM 2GF [(2R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1(2H)-yl)-3 HETNAM 2 2GF -oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate FORMUL 2GF C9 H11 Cl1 N3 O7 P1 RESIDUE 2GG 44 CONECT C22 4 O21 H221 H222 H223 CONECT O21 2 C22 C18 CONECT C18 3 O21 C19 C17 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C7 H20 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C7 H16 CONECT C7 3 C20 C16 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C26 H10 CONECT C26 4 N10 C27 H261 H262 CONECT C27 4 C26 H271 H272 H273 CONECT N1 2 C2 O3 CONECT C4 3 C3 C6 O3 CONECT C6 3 C4 C11 C15 CONECT C11 3 C6 C12 H11 CONECT C12 3 C11 CL25 C13 CONECT CL25 1 C12 CONECT C13 3 C12 O24 C14 CONECT O24 2 C13 H24 CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT O3 2 N1 C4 CONECT H221 1 C22 CONECT H222 1 C22 CONECT H223 1 C22 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H10 1 N10 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H11 1 C11 CONECT H24 1 O24 CONECT H14 1 C14 CONECT H23 1 O23 END HET 2GG 44 HETNAM 2GG 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPH HETNAM 2 2GG ENYL)ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GG C19 H17 Cl1 N2 O5 RESIDUE 2GH 53 CONECT OAH 2 PAX H1 CONECT PAX 4 OAH OAI OAF OAS CONECT OAI 2 PAX H2 CONECT OAF 1 PAX CONECT OAS 2 PAX CAP CONECT CAP 4 OAS CAW H3 H4 CONECT CAW 4 CAP CAB CAC CAV CONECT CAB 4 CAW H5 H6 H7 CONECT CAC 4 CAW H8 H9 H10 CONECT CAV 4 CAW OAG CAU H11 CONECT OAG 2 CAV H12 CONECT CAU 3 CAV OAE NAR CONECT OAE 1 CAU CONECT NAR 3 CAU CAN H13 CONECT CAN 4 NAR CAO H14 H15 CONECT CAO 4 CAN CAT H16 H17 CONECT CAT 3 CAO OAD NAQ CONECT OAD 1 CAT CONECT NAQ 3 CAT CAM H18 CONECT CAM 4 NAQ CAL H19 H20 CONECT CAL 4 CAM CAK H21 H22 CONECT CAK 4 CAL CAJ H23 H24 CONECT CAJ 4 CAK CAA H25 H26 CONECT CAA 4 CAJ H27 H28 H29 CONECT H1 1 OAH CONECT H2 1 OAI CONECT H3 1 CAP CONECT H4 1 CAP CONECT H5 1 CAB CONECT H6 1 CAB CONECT H7 1 CAB CONECT H8 1 CAC CONECT H9 1 CAC CONECT H10 1 CAC CONECT H11 1 CAV CONECT H12 1 OAG CONECT H13 1 NAR CONECT H14 1 CAN CONECT H15 1 CAN CONECT H16 1 CAO CONECT H17 1 CAO CONECT H18 1 NAQ CONECT H19 1 CAM CONECT H20 1 CAM CONECT H21 1 CAL CONECT H22 1 CAL CONECT H23 1 CAK CONECT H24 1 CAK CONECT H25 1 CAJ CONECT H26 1 CAJ CONECT H27 1 CAA CONECT H28 1 CAA CONECT H29 1 CAA END HET 2GH 53 HETNAM 2GH N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butan HETNAM 2 2GH oyl]-N-pentyl-beta-alaninamide FORMUL 2GH C14 H29 N2 O7 P RESIDUE 2GI 60 CONECT C02 3 C03 N01 N33 CONECT C03 3 C02 C04 C17 CONECT C04 3 C03 N05 N31 CONECT C06 4 C07 C15 N05 H1 CONECT C07 4 C06 C08 H2 H3 CONECT C08 4 C07 C09 H4 H5 CONECT C09 4 C08 N10 H6 H7 CONECT C11 3 C12 N10 O14 CONECT C12 4 C11 C13 H8 H9 CONECT C13 4 C12 H10 H11 H12 CONECT C15 4 C06 N10 H13 H14 CONECT C17 3 C03 C18 N16 CONECT C18 3 C17 C19 N30 CONECT C19 3 C18 N20 H15 CONECT C21 4 C22 N20 H16 H17 CONECT C22 4 C21 C23 H18 H19 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 C25 H20 CONECT C25 3 C24 C26 H21 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C23 C27 H24 CONECT C32 3 N31 N33 H25 CONECT N01 3 C02 H26 H27 CONECT N05 3 C04 C06 N16 CONECT N10 3 C09 C11 C15 CONECT N16 2 C17 N05 CONECT N20 3 C19 C21 N29 CONECT N29 2 N20 N30 CONECT N30 2 C18 N29 CONECT N31 2 C04 C32 CONECT N33 2 C02 C32 CONECT O14 1 C11 CONECT H1 1 C06 CONECT H2 1 C07 CONECT H3 1 C07 CONECT H4 1 C08 CONECT H5 1 C08 CONECT H6 1 C09 CONECT H7 1 C09 CONECT H8 1 C12 CONECT H9 1 C12 CONECT H10 1 C13 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C15 CONECT H14 1 C15 CONECT H15 1 C19 CONECT H16 1 C21 CONECT H17 1 C21 CONECT H18 1 C22 CONECT H19 1 C22 CONECT H20 1 C24 CONECT H21 1 C25 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C32 CONECT H26 1 N01 CONECT H27 1 N01 END HET 2GI 60 HETNAM 2GI 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triaz HETNAM 2 2GI ol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]pr HETNAM 3 2GI opan-1-one FORMUL 2GI C23 H27 N9 O RESIDUE 2GJ 65 CONECT C25 4 C26 N24 H251 H252 CONECT C26 4 C25 O27 H261 H262 CONECT O27 2 C26 C28 CONECT C28 4 O27 C29 H281 H282 CONECT C29 4 C28 N24 H291 H292 CONECT N24 3 C25 C29 C23 CONECT C23 4 N24 C20 H231 H232 CONECT C20 3 C23 C21 C19 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C7 H22 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C7 H18 CONECT C7 3 C22 C18 C3 CONECT C3 3 C7 C2 C4 CONECT C2 3 C3 C8 N1 CONECT C8 3 C2 O9 N10 CONECT O9 1 C8 CONECT N10 3 C8 C11 H10 CONECT C11 4 N10 C12 H111 H112 CONECT C12 4 C11 H121 H122 H123 CONECT N1 2 C2 O5 CONECT O5 2 N1 C4 CONECT C4 3 C3 O5 C6 CONECT C6 3 C4 C13 C17 CONECT C13 3 C6 C14 H13 CONECT C14 3 C13 C30 C15 CONECT C30 4 C14 C32 C31 H30 CONECT C32 4 C30 H321 H322 H323 CONECT C31 4 C30 H311 H312 H313 CONECT C15 3 C14 O34 C16 CONECT O34 2 C15 H34 CONECT C16 3 C15 C17 H16 CONECT C17 3 C6 C16 O33 CONECT O33 2 C17 H33 CONECT H251 1 C25 CONECT H252 1 C25 CONECT H261 1 C26 CONECT H262 1 C26 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H231 1 C23 CONECT H232 1 C23 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H10 1 N10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H121 1 C12 CONECT H122 1 C12 CONECT H123 1 C12 CONECT H13 1 C13 CONECT H30 1 C30 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H323 1 C32 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H313 1 C31 CONECT H34 1 O34 CONECT H16 1 C16 CONECT H33 1 O33 END HET 2GJ 65 HETNAM 2GJ 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4- HETNAM 2 2GJ (MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GJ C26 H31 N3 O5 RESIDUE 2GK 26 CONECT C16 3 C15 C17 H1 CONECT C15 3 C16 C14 H2 CONECT C14 3 C15 C11 H3 CONECT C12 3 C11 S13 C17 CONECT C9 3 C10 B S13 CONECT C10 3 C9 C11 C18 CONECT B 3 C9 O21 O22 CONECT C11 3 C14 C12 C10 CONECT S13 2 C12 C9 CONECT C17 3 C16 C12 H4 CONECT C18 3 C10 C19 H5 CONECT C19 3 C18 C20 H7 CONECT C20 3 C19 O23 O24 CONECT O21 2 B H9 CONECT O22 2 B H10 CONECT O23 1 C20 CONECT O24 2 C20 H11 CONECT H1 1 C16 CONECT H2 1 C15 CONECT H3 1 C14 CONECT H4 1 C17 CONECT H5 1 C18 CONECT H7 1 C19 CONECT H9 1 O21 CONECT H10 1 O22 CONECT H11 1 O24 END HET 2GK 26 HETNAM 2GK (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop- HETNAM 2 2GK 2-enoic acid FORMUL 2GK C11 H9 B O4 S RESIDUE 2GL 27 CONECT O5 2 C1 C5 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 C3 H2 H22 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 O4 C5 H4 CONECT O4 2 C4 CO4 CONECT CME 4 CO4 HM41 HM42 HM43 CONECT CO4 3 O4 CME OC4 CONECT OC4 1 CO4 CONECT C5 4 O5 C4 C6 H5 CONECT O1 2 C1 HO1 CONECT C6 4 C5 H61 H62 H63 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H22 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 END HET 2GL 27 HETSYN 2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE; 4- HETSYN 2 2GL O-acetyl-2,6-dideoxy-beta-D-galactose; 4-O-acetyl-2,6-d HETSYN 3 2GL ideoxy-D-galactose; 4-O-acetyl-2,6-dideoxy-galactose HETNAM 2GL 4-O-acetyl-2,6-dideoxy-beta-D-galactopyranose FORMUL 2GL C8 H14 O5 RESIDUE 2GM 80 CONECT C10 4 C11 C9 H1 H2 CONECT C11 4 C10 C12 C5 H3 CONECT C12 3 C11 C17 C13 CONECT C17 3 C12 C16 C3 CONECT C13 3 C12 C14 H4 CONECT C14 3 C13 C15 H5 CONECT C15 3 C14 C16 H6 CONECT C16 3 C17 C15 N1 CONECT N1 3 C16 C2 H7 CONECT C2 3 N1 C3 H8 CONECT C3 3 C17 C2 C4 CONECT C4 4 C3 C5 H9 H10 CONECT C5 4 C11 C4 N6 H11 CONECT N6 3 C5 C7 C8 CONECT C7 4 N6 H13 H14 H15 CONECT C8 4 N6 C9 H16 H17 CONECT C9 4 C10 C8 C18 H18 CONECT C18 3 C9 O19 N20 CONECT O19 1 C18 CONECT N20 3 C18 C21 H19 CONECT C21 4 N20 C22 O43 C23 CONECT C22 4 C21 H20 H21 H22 CONECT O43 2 C21 C41 CONECT C23 3 C21 O24 N25 CONECT O24 1 C23 CONECT N25 3 C23 C41 C26 CONECT C41 4 O43 N25 O42 C40 CONECT O42 2 C41 H23 CONECT C40 4 C41 C39 N36 H24 CONECT C39 4 C40 C38 H25 H26 CONECT C38 4 C39 C37 H27 H28 CONECT C37 4 C38 N36 H29 H30 CONECT N36 3 C40 C37 C34 CONECT C34 3 N36 O35 C26 CONECT O35 1 C34 CONECT C26 4 N25 C34 C27 H31 CONECT C27 4 C26 C28 H32 H33 CONECT C28 3 C27 C29 C33 CONECT C29 3 C28 C30 H34 CONECT C30 3 C29 C31 H35 CONECT C31 3 C30 C32 H36 CONECT C32 3 C31 C33 H37 CONECT C33 3 C28 C32 H38 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C15 CONECT H7 1 N1 CONECT H8 1 C2 CONECT H9 1 C4 CONECT H10 1 C4 CONECT H11 1 C5 CONECT H13 1 C7 CONECT H14 1 C7 CONECT H15 1 C7 CONECT H16 1 C8 CONECT H17 1 C8 CONECT H18 1 C9 CONECT H19 1 N20 CONECT H20 1 C22 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 O42 CONECT H24 1 C40 CONECT H25 1 C39 CONECT H26 1 C39 CONECT H27 1 C38 CONECT H28 1 C38 CONECT H29 1 C37 CONECT H30 1 C37 CONECT H31 1 C26 CONECT H32 1 C27 CONECT H33 1 C27 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C31 CONECT H37 1 C32 CONECT H38 1 C33 END HET 2GM 80 HETNAM 2GM Dihydroergotamine FORMUL 2GM C33 H37 N5 O5 RESIDUE 2GN 67 CONECT O25 1 S21 CONECT S21 4 O25 O24 N23 C18 CONECT O24 1 S21 CONECT N23 3 S21 C28 C27 CONECT C28 4 N23 C30 H281 H282 CONECT C30 4 C28 O31 H301 H302 CONECT O31 2 C30 C29 CONECT C29 4 O31 C27 H291 H292 CONECT C27 4 N23 C29 H271 H272 CONECT C18 3 S21 C16 C22 CONECT C16 3 C18 C14 H16 CONECT C22 3 C18 CL2 C19 CONECT CL2 1 C22 CONECT C19 3 C22 C17 H19 CONECT C17 3 C19 CL1 C14 CONECT CL1 1 C17 CONECT C14 3 C16 C17 C13 CONECT C13 3 C14 O15 N10 CONECT O15 1 C13 CONECT N10 3 C13 C5 H10 CONECT C5 3 N10 C2 S7 CONECT C2 3 C5 C6 C1 CONECT C6 2 C2 N11 CONECT N11 1 C6 CONECT S7 2 C5 C3 CONECT C3 3 S7 C8 C1 CONECT C8 4 C3 N12 H81 H82 CONECT N12 3 C8 C9 C32 CONECT C9 4 N12 C4 H91 H92 CONECT C4 4 C9 C1 H41 H42 CONECT C1 3 C2 C3 C4 CONECT C32 4 N12 C33 H321 H322 CONECT C33 3 C32 C38 C34 CONECT C38 3 C33 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C37 C35 C06 CONECT C35 3 C36 C34 H35 CONECT C34 3 C33 C35 H34 CONECT C06 3 C36 N01 N02 CONECT N01 2 C06 N04 CONECT N02 2 C06 N05 CONECT N05 2 N02 N04 CONECT N04 3 N01 N05 H04 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H291 1 C29 CONECT H292 1 C29 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H10 1 N10 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H38 1 C38 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H04 1 N04 END HET 2GN 67 HETNAM 2GN N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetra HETNAM 2 2GN hydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morphol HETNAM 3 2GN inosulfonyl)benzamide FORMUL 2GN C27 H24 Cl2 N8 O4 S2 RESIDUE 2GO 140 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D H1 H2 H3 CONECT CBD 4 CGD CAD CHA H4 CONECT CAD 3 CBD OBD C3D CONECT OBD 1 CAD CONECT C3D 3 CAD C2D C4D CONECT C2D 3 C3D CMD C1D CONECT CMD 4 C2D H7 H8 H9 CONECT C1D 3 C2D CHD ND CONECT CHD 3 C1D C4C H10 CONECT C4D 3 C3D ND CHA CONECT ND 3 C1D C4D ZN CONECT ZN 4 ND NC NB NA CONECT NC 3 ZN C4C C1C CONECT C4C 3 CHD NC C3C CONECT C3C 4 C4C CAC C2C H74 CONECT CAC 4 C3C CBC H11 H12 CONECT CBC 4 CAC H13 H14 H15 CONECT C2C 4 C3C CMC C1C H73 CONECT CMC 4 C2C H16 H17 H18 CONECT C1C 3 NC C2C CHC CONECT CHC 3 C1C C4B H19 CONECT NB 3 ZN C4B C1B CONECT C4B 3 CHC NB C3B CONECT C3B 3 C4B CAB C2B CONECT CAB 3 C3B CBB OBB CONECT CBB 4 CAB H20 H21 H22 CONECT OBB 1 CAB CONECT C2B 3 C3B CMB C1B CONECT CMB 4 C2B H23 H24 H25 CONECT C1B 3 NB C2B CHB CONECT CHB 3 C1B C4A H26 CONECT CHA 3 CBD C4D C1A CONECT C1A 3 CHA NA C2A CONECT NA 3 ZN C1A C4A CONECT C4A 3 CHB NA C3A CONECT C3A 4 C4A CMA C2A H6 CONECT CMA 4 C3A H27 H28 H29 CONECT C2A 4 C1A C3A CAA H5 CONECT CAA 4 C2A CBA H30 H31 CONECT CBA 4 CAA CGA H32 H33 CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT C1 4 O2A C2 H34 H35 CONECT C2 3 C1 C3 H36 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 H37 H38 H39 CONECT C5 4 C3 C6 H40 H41 CONECT C6 4 C5 C7 H42 H43 CONECT C7 4 C6 C8 H44 H45 CONECT C8 4 C7 C9 C10 H46 CONECT C9 4 C8 H47 H48 H49 CONECT C10 4 C8 C11 H50 H51 CONECT C11 4 C10 C12 H52 H53 CONECT C12 4 C11 C13 H54 H55 CONECT C13 4 C12 C14 C15 H56 CONECT C14 4 C13 H57 H58 H59 CONECT C15 4 C13 C16 H60 H61 CONECT C16 4 C15 C17 H62 H63 CONECT C17 4 C16 C18 H64 H65 CONECT C18 4 C17 C20 C19 H66 CONECT C20 4 C18 H67 H68 H69 CONECT C19 4 C18 H70 H71 H72 CONECT H1 1 CED CONECT H2 1 CED CONECT H3 1 CED CONECT H7 1 CMD CONECT H8 1 CMD CONECT H9 1 CMD CONECT H10 1 CHD CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 CBC CONECT H14 1 CBC CONECT H15 1 CBC CONECT H16 1 CMC CONECT H17 1 CMC CONECT H18 1 CMC CONECT H19 1 CHC CONECT H20 1 CBB CONECT H21 1 CBB CONECT H22 1 CBB CONECT H23 1 CMB CONECT H24 1 CMB CONECT H25 1 CMB CONECT H26 1 CHB CONECT H27 1 CMA CONECT H28 1 CMA CONECT H29 1 CMA CONECT H30 1 CAA CONECT H31 1 CAA CONECT H32 1 CBA CONECT H33 1 CBA CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C2 CONECT H37 1 C4 CONECT H38 1 C4 CONECT H39 1 C4 CONECT H40 1 C5 CONECT H41 1 C5 CONECT H42 1 C6 CONECT H43 1 C6 CONECT H44 1 C7 CONECT H45 1 C7 CONECT H46 1 C8 CONECT H47 1 C9 CONECT H48 1 C9 CONECT H49 1 C9 CONECT H50 1 C10 CONECT H51 1 C10 CONECT H52 1 C11 CONECT H53 1 C11 CONECT H54 1 C12 CONECT H55 1 C12 CONECT H56 1 C13 CONECT H57 1 C14 CONECT H58 1 C14 CONECT H59 1 C14 CONECT H60 1 C15 CONECT H61 1 C15 CONECT H62 1 C16 CONECT H63 1 C16 CONECT H64 1 C17 CONECT H65 1 C17 CONECT H66 1 C18 CONECT H67 1 C20 CONECT H68 1 C20 CONECT H69 1 C20 CONECT H70 1 C19 CONECT H71 1 C19 CONECT H72 1 C19 CONECT H4 1 CBD CONECT H5 1 C2A CONECT H6 1 C3A CONECT H73 1 C2C CONECT H74 1 C3C END HET 2GO 140 HETNAM 2GO (T-4-S)-[(3S,4S,13R,14R,21R,23R,25R)-9-acetyl-14-ethyl- HETNAM 2 2GO 21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3- HETNAM 3 2GO oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1 HETNAM 4 2GO -yl]oxy}propyl)-23,25-didehydro-13,14-dihydrophorbine-2 HETNAM 5 2GO 3,25-diido-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc FORMUL 2GO C55 H74 N4 O6 Zn RESIDUE 2GP 38 CONECT P 4 O1P O2P O3P O2' CONECT O1P 1 P CONECT O2P 2 P HOP2 CONECT O3P 2 P HOP3 CONECT O5' 2 C5' HO5' CONECT C5' 4 O5' C4' H5'1 H5'2 CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' HO3' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 P C2' CONECT C1' 4 O4' C2' N9 H1' CONECT N9 3 C1' C8 C4 CONECT C8 3 N9 N7 H8 CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 O6 N1 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 HN21 HN22 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT HOP2 1 O2P CONECT HOP3 1 O3P CONECT HO5' 1 O5' CONECT H5'1 1 C5' CONECT H5'2 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H2' 1 C2' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN21 1 N2 CONECT HN22 1 N2 END HET 2GP 38 HETNAM 2GP GUANOSINE-2'-MONOPHOSPHATE FORMUL 2GP C10 H14 N5 O8 P1 RESIDUE 2GQ 30 CONECT O 1 C8 CONECT C8 3 O C3 N CONECT C3 3 C8 C2 C4 CONECT C2 3 C3 C1 H1 CONECT C1 3 C2 C H2 CONECT N 3 C8 C7 H15 CONECT C7 3 N C6 N1 CONECT C6 3 C7 C4 H3 CONECT C4 3 C3 C6 C5 CONECT C5 3 C4 C H5 CONECT C 3 C1 C5 H6 CONECT N1 3 C7 C12 C9 CONECT C12 4 N1 C11 H7 H8 CONECT C11 4 C12 C10 H9 H10 CONECT C10 4 C11 C9 H11 H12 CONECT C9 4 N1 C10 H13 H14 CONECT H1 1 C2 CONECT H2 1 C1 CONECT H3 1 C6 CONECT H5 1 C5 CONECT H6 1 C CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C11 CONECT H10 1 C11 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C9 CONECT H14 1 C9 CONECT H15 1 N END HET 2GQ 30 HETNAM 2GQ 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one FORMUL 2GQ C13 H14 N2 O1 RESIDUE 2GR 44 CONECT CAK 3 CAI CAW H1 CONECT CAI 3 CAK CAH H2 CONECT CAH 3 CAI CAJ H3 CONECT CAJ 3 CAH CAL H4 CONECT CAL 3 CAJ CAW H5 CONECT CAW 3 CAK CAL CAV CONECT CAV 3 CAW OAC NAQ CONECT OAC 1 CAV CONECT NAQ 3 CAV CAM H6 CONECT CAM 4 NAQ CAN H7 H8 CONECT CAN 4 CAM OAS H9 H10 CONECT OAS 2 CAN PAY CONECT PAY 4 OAS OAG OAD N CONECT OAG 2 PAY H11 CONECT OAD 1 PAY CONECT N 3 PAY CA H12 CONECT CA 4 N C CB H13 CONECT C 3 CA OXT O CONECT OXT 2 C H14 CONECT O 1 C CONECT CB 4 CA CG H15 H16 CONECT CG 4 CB CD H17 H18 CONECT CD 3 CG OE2 OE1 CONECT OE2 1 CD CONECT OE1 2 CD H19 CONECT H1 1 CAK CONECT H2 1 CAI CONECT H3 1 CAH CONECT H4 1 CAJ CONECT H5 1 CAL CONECT H6 1 NAQ CONECT H7 1 CAM CONECT H8 1 CAM CONECT H9 1 CAN CONECT H10 1 CAN CONECT H11 1 OAG CONECT H12 1 N CONECT H13 1 CA CONECT H14 1 OXT CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CG CONECT H18 1 CG CONECT H19 1 OE1 END HET 2GR 44 HETNAM 2GR N-[(S)-[2-(benzoylamino)ethoxy](hydroxy)phosphoryl]-L-g HETNAM 2 2GR lutamic acid FORMUL 2GR C14 H19 N2 O8 P1 RESIDUE 2GS 27 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 O6 H61 H62 CONECT C7 4 O2 H71 H72 H73 CONECT O1 2 C1 HO1 CONECT O2 2 C2 C7 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT O5 2 C1 C5 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H71 1 C7 CONECT H72 1 C7 CONECT H73 1 C7 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2GS 27 HETSYN 2GS 2-O-methyl-alpha-D-galactose; 2-O-methyl-D-galactose; 2 HETSYN 2 2GS -O-methyl-galactose HETNAM 2GS 2-O-methyl-alpha-D-galactopyranose FORMUL 2GS C7 H14 O6 RESIDUE 2GT 42 CONECT P 4 OP1 OP2 O5' OP3 CONECT OP1 1 P CONECT OP2 2 P HOP2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H5' H5'' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N1 C2' H1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 O2 N3 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 H71 H72 H73 CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' HB'1 HB'2 CONECT CC' 2 CB' CD' CONECT CD' 2 CC' HD' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' HO3' CONECT OP3 2 P HOP3 CONECT HOP2 1 OP2 CONECT H5' 1 C5' CONECT H5'' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H71 1 C5M CONECT H72 1 C5M CONECT H73 1 C5M CONECT H2' 1 C2' CONECT HB'1 1 CB' CONECT HB'2 1 CB' CONECT HD' 1 CD' CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT HOP3 1 OP3 END HET 2GT 42 HETNAM 2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2GT C13 H17 N2 O9 P1 RESIDUE 2GU 56 CONECT C1 3 C2 C8 H1 CONECT C2 3 C1 C3 C5 CONECT C3 3 C2 N1 H2 CONECT N1 2 C3 C4 CONECT C4 3 N1 N2 N3 CONECT N2 3 C4 H3 H4 CONECT N3 2 C4 C5 CONECT C5 3 C2 N3 C6 CONECT C6 3 C5 C7 H5 CONECT C7 3 C6 C8 H6 CONECT C8 3 C1 C7 C9 CONECT C9 3 C8 C10 C11 CONECT C10 3 C9 C14 H7 CONECT C11 3 C9 C12 H8 CONECT C12 3 C11 C13 H9 CONECT C13 3 C12 F1 C14 CONECT F1 1 C13 CONECT C14 3 C10 C13 C15 CONECT C15 3 C14 O1 N4 CONECT O1 1 C15 CONECT N4 3 C15 C16 H10 CONECT C16 3 N4 C17 C18 CONECT C17 3 C16 C21 H11 CONECT C18 3 C16 C19 H12 CONECT C19 3 C18 C20 H13 CONECT C20 3 C19 C21 C24 CONECT C21 3 C17 C20 N5 CONECT N5 3 C21 C22 H14 CONECT C22 3 N5 O2 C23 CONECT O2 1 C22 CONECT C23 4 C22 C24 H15 H16 CONECT C24 4 C20 C23 C25 C26 CONECT C25 4 C24 H17 H18 H19 CONECT C26 4 C24 H20 H21 H22 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 N2 CONECT H4 1 N2 CONECT H5 1 C6 CONECT H6 1 C7 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C12 CONECT H10 1 N4 CONECT H11 1 C17 CONECT H12 1 C18 CONECT H13 1 C19 CONECT H14 1 N5 CONECT H15 1 C23 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C26 END HET 2GU 56 HETNAM 2GU 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3, HETNAM 2 2GU 4-tetrahydroquinolin-7-yl)-2-fluorobenzamide FORMUL 2GU C26 H22 F1 N5 O2 RESIDUE 2GV 56 CONECT C12 3 C13 C17 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 H3 CONECT C15 3 C14 C16 H4 CONECT C16 3 C15 C17 H5 CONECT C17 3 C12 C16 C7 CONECT C7 4 C17 C8 N2 H6 CONECT C8 4 C7 C9 C10 O1 CONECT C9 4 C8 H7 H8 H9 CONECT C10 4 C8 H10 H11 H12 CONECT O1 2 C8 C11 CONECT C11 3 O1 O2 N2 CONECT O2 1 C11 CONECT N2 3 C7 C11 C19 CONECT C18 3 C19 C22 H13 CONECT C19 3 N2 C18 C20 CONECT C20 3 C19 C21 H14 CONECT C21 3 C20 C5 H15 CONECT C5 3 C21 C22 C1 CONECT C22 3 C18 C5 H16 CONECT C1 3 C5 C23 C26 CONECT C23 3 C1 C24 H17 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 N3 N4 CONECT N3 2 C25 C26 CONECT C26 3 C1 N3 H18 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H19 CONECT C3 3 C2 C4 H20 CONECT C4 3 C3 N5 H21 CONECT N5 2 C4 C6 CONECT C6 3 C24 N1 N5 CONECT N4 3 C25 H22 H23 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C14 CONECT H4 1 C15 CONECT H5 1 C16 CONECT H6 1 C7 CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C10 CONECT H12 1 C10 CONECT H13 1 C18 CONECT H14 1 C20 CONECT H15 1 C21 CONECT H16 1 C22 CONECT H17 1 C23 CONECT H18 1 C26 CONECT H19 1 C2 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 N4 CONECT H23 1 N4 END HET 2GV 56 HETNAM 2GV (4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]pheny HETNAM 2 2GV l}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one FORMUL 2GV C26 H23 N5 O2 RESIDUE 2GW 70 CONECT CAP 3 CAN CBA H1 CONECT CAN 3 CAP CAM H2 CONECT CAM 3 CAN CAO H3 CONECT CAO 3 CAM CAQ H4 CONECT CAQ 3 CAO CBA H5 CONECT CBA 3 CAP CAQ CBB CONECT CBB 3 CBA CAR CBC CONECT CAR 3 CBB NBN H6 CONECT CBC 3 CBB OAA NAU CONECT OAA 1 CBC CONECT NAU 3 CBC CBD H7 CONECT CBD 3 NAU OAB NBN CONECT OAB 1 CBD CONECT NBN 3 CAR CBD C1' CONECT C1' 4 NBN O4' C2' H8 CONECT O4' 2 C1' C4' CONECT C2' 4 C1' O2' C3' H9 CONECT O2' 2 C2' H10 CONECT C3' 4 C2' O3' C4' H11 CONECT O3' 2 C3' H12 CONECT C4' 4 O4' C3' C5' H13 CONECT C5' 4 C4' O5' H14 H15 CONECT O5' 2 C5' PBO CONECT PBO 4 O5' OAK OAC OAZ CONECT OAK 2 PBO H16 CONECT OAC 1 PBO CONECT OAZ 2 PBO PBP CONECT PBP 4 OAZ OAL OAD O1 CONECT OAL 2 PBP H17 CONECT OAD 1 PBP CONECT O1 2 PBP C1 CONECT C1 4 O1 O5 C2 H18 CONECT O5 2 C1 C5 CONECT C5 4 O5 C6 C4 H19 CONECT C6 4 C5 O6 H20 H21 CONECT O6 2 C6 H22 CONECT C4 4 C5 O4 C3 H23 CONECT O4 2 C4 H24 CONECT C3 4 C4 O3 C2 H25 CONECT O3 2 C3 H26 CONECT C2 4 C1 C3 O2 H27 CONECT O2 2 C2 H28 CONECT H1 1 CAP CONECT H2 1 CAN CONECT H3 1 CAM CONECT H4 1 CAO CONECT H5 1 CAQ CONECT H6 1 CAR CONECT H7 1 NAU CONECT H8 1 C1' CONECT H9 1 C2' CONECT H10 1 O2' CONECT H11 1 C3' CONECT H12 1 O3' CONECT H13 1 C4' CONECT H14 1 C5' CONECT H15 1 C5' CONECT H16 1 OAK CONECT H17 1 OAL CONECT H18 1 C1 CONECT H19 1 C5 CONECT H20 1 C6 CONECT H21 1 C6 CONECT H22 1 O6 CONECT H23 1 C4 CONECT H24 1 O4 CONECT H25 1 C3 CONECT H26 1 O3 CONECT H27 1 C2 CONECT H28 1 O2 END HET 2GW 70 HETNAM 2GW 5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate FORMUL 2GW C21 H28 N2 O17 P2 RESIDUE 2GX 33 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT CA 4 C N CB HA CONECT CB 4 CA CG CAO HB CONECT CG 3 CB CD1 CD2 CONECT CZ 3 CE1 CE2 HZ CONECT CAE 3 CAH CAI HAE CONECT CAH 3 CAE CAL HAH CONECT CAI 3 CAE CAM HAI CONECT CAL 3 CAH CAO HAL CONECT CAM 3 CAI CAO HAM CONECT CAO 3 CB CAL CAM CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CZ CD1 HE1 CONECT CE2 3 CZ CD2 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HZ 1 CZ CONECT HAE 1 CAE CONECT HAH 1 CAH CONECT HAI 1 CAI CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HXT 1 OXT END HET 2GX 33 HETNAM 2GX beta-phenyl-L-phenylalanine FORMUL 2GX C15 H15 N O2 RESIDUE 2GY 62 CONECT C5 3 C7 C12 H1 CONECT C7 3 C5 C8 H2 CONECT C8 3 C7 C9 H3 CONECT C9 3 C8 C10 H4 CONECT C10 3 C9 C12 H5 CONECT C12 3 C5 C10 C13 CONECT C13 4 C12 C14 N2 H6 CONECT C14 4 C13 C15 C16 O1 CONECT C15 4 C14 H7 H8 H9 CONECT C16 4 C14 H10 H11 H12 CONECT O1 2 C14 C11 CONECT C11 3 O1 O2 N2 CONECT O2 1 C11 CONECT N2 3 C13 C11 C17 CONECT C17 4 N2 C18 C22 H13 CONECT C18 4 C17 C19 H14 H15 CONECT C19 4 C18 C20 H16 H17 CONECT C20 4 C19 C21 C1 H18 CONECT C21 4 C20 C22 H19 H20 CONECT C22 4 C17 C21 H21 H22 CONECT C1 3 C20 C23 C26 CONECT C23 3 C1 C24 H23 CONECT C24 3 C23 C25 C6 CONECT C25 3 C24 N3 N4 CONECT N3 2 C25 C26 CONECT C26 3 C1 N3 H24 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H25 CONECT C3 3 C2 C4 H26 CONECT C4 3 C3 N5 H27 CONECT N5 2 C4 C6 CONECT C6 3 C24 N1 N5 CONECT N4 3 C25 H28 H29 CONECT H1 1 C5 CONECT H2 1 C7 CONECT H3 1 C8 CONECT H4 1 C9 CONECT H5 1 C10 CONECT H6 1 C13 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C15 CONECT H10 1 C16 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C17 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 C19 CONECT H18 1 C20 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C26 CONECT H25 1 C2 CONECT H26 1 C3 CONECT H27 1 C4 CONECT H28 1 N4 CONECT H29 1 N4 END HET 2GY 62 HETNAM 2GY (4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl HETNAM 2 2GY ]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one FORMUL 2GY C26 H29 N5 O2 RESIDUE 2GZ 63 CONECT C7 4 C6 O8 H27 H28 CONECT C6 3 C7 C1 C5 CONECT C1 3 C6 C2 H29 CONECT C2 3 C1 C3 H30 CONECT C3 3 C2 C4 H31 CONECT C4 3 C3 C5 H32 CONECT C5 3 C6 C4 H33 CONECT C9 3 O10 O8 N11 CONECT O10 1 C9 CONECT O8 2 C7 C9 CONECT N11 3 C9 C12 H34 CONECT C12 4 N11 P13 H25 H26 CONECT P13 4 C12 O15 O14 N16 CONECT O15 1 P13 CONECT O14 2 P13 H24 CONECT N16 3 P13 C17 H1 CONECT C17 4 N16 C22 C18 H2 CONECT C22 3 C17 O23 N24 CONECT O23 1 C22 CONECT C18 4 C17 C19 H3 H4 CONECT C19 4 C18 C20 C21 H5 CONECT C20 4 C19 H6 H7 H8 CONECT C21 4 C19 H9 H10 H11 CONECT N24 3 C22 C25 H12 CONECT C25 4 N24 C26 H13 H14 CONECT C26 4 C25 C27 C28 C29 CONECT C27 4 C26 H15 H16 H17 CONECT C28 4 C26 H18 H19 H20 CONECT C29 4 C26 H21 H22 H23 CONECT H27 1 C7 CONECT H28 1 C7 CONECT H29 1 C1 CONECT H30 1 C2 CONECT H31 1 C3 CONECT H32 1 C4 CONECT H33 1 C5 CONECT H34 1 N11 CONECT H25 1 C12 CONECT H26 1 C12 CONECT H24 1 O14 CONECT H1 1 N16 CONECT H2 1 C17 CONECT H3 1 C18 CONECT H4 1 C18 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C20 CONECT H8 1 C20 CONECT H9 1 C21 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 N24 CONECT H13 1 C25 CONECT H14 1 C25 CONECT H15 1 C27 CONECT H16 1 C27 CONECT H17 1 C27 CONECT H18 1 C28 CONECT H19 1 C28 CONECT H20 1 C28 CONECT H21 1 C29 CONECT H22 1 C29 CONECT H23 1 C29 END HET 2GZ 63 HETSYN 2GZ N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2GZ phosphoryl]-N-(2,2-dimethylpropyl)-L-leucinamide HETNAM 2GZ P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl- HETNAM 2 2GZ 1-(neopentylamino)-1-oxopentan-2-yl)phosphonamidic acid FORMUL 2GZ C20 H34 N3 O5 P1 RESIDUE 2H0 63 CONECT C4 4 C5 O4 H16 H17 CONECT C5 3 C4 C6 C10 CONECT C6 3 C5 C7 H18 CONECT C7 3 C6 C8 H19 CONECT C8 3 C7 C9 H20 CONECT C9 3 C8 C10 H21 CONECT C10 3 C5 C9 H22 CONECT C3 3 O21 O4 N2 CONECT O21 1 C3 CONECT O4 2 C4 C3 CONECT N2 3 C3 C22 H23 CONECT C22 4 N2 P H14 H15 CONECT P 4 C22 O2 O3 N CONECT O2 1 P CONECT O3 2 P H13 CONECT N 3 P C2 H1 CONECT C2 4 N C21 C23 H2 CONECT C21 3 C2 O1 N21 CONECT O1 1 C21 CONECT C23 4 C2 C24 H3 H4 CONECT C24 4 C23 C25 C26 H5 CONECT C25 4 C24 H6 H7 H8 CONECT C26 4 C24 H9 H10 H11 CONECT C31 4 C29 H32 H33 H34 CONECT C29 4 C31 C30 C28 H28 CONECT C30 4 C29 H29 H30 H31 CONECT C28 4 C29 C27 H26 H27 CONECT C27 4 C28 N21 H24 H25 CONECT N21 3 C21 C27 H12 CONECT H16 1 C4 CONECT H17 1 C4 CONECT H18 1 C6 CONECT H19 1 C7 CONECT H20 1 C8 CONECT H21 1 C9 CONECT H22 1 C10 CONECT H23 1 N2 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H13 1 O3 CONECT H1 1 N CONECT H2 1 C2 CONECT H3 1 C23 CONECT H4 1 C23 CONECT H5 1 C24 CONECT H6 1 C25 CONECT H7 1 C25 CONECT H8 1 C25 CONECT H9 1 C26 CONECT H10 1 C26 CONECT H11 1 C26 CONECT H32 1 C31 CONECT H33 1 C31 CONECT H34 1 C31 CONECT H28 1 C29 CONECT H29 1 C30 CONECT H30 1 C30 CONECT H31 1 C30 CONECT H26 1 C28 CONECT H27 1 C28 CONECT H24 1 C27 CONECT H25 1 C27 CONECT H12 1 N21 END HET 2H0 63 HETSYN 2H0 N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy) HETSYN 2 2H0 phosphoryl]-N-(3-methylbutyl)-L-leucinamide HETNAM 2H0 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isopen HETNAM 2 2H0 tylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid FORMUL 2H0 C20 H34 N3 O5 P1 RESIDUE 2H1 56 CONECT CAL 4 CAK H1 H2 H3 CONECT CAK 4 CAL CAM NAG H4 CONECT CAM 4 CAK H5 H6 H7 CONECT NAG 3 CAK NAH C4 CONECT NAH 2 NAG CAI CONECT C4 3 NAG N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 H8 CONECT N1 2 C2 C6 CONECT C6 3 N1 NAJ C5 CONECT NAJ 3 C6 H9 H10 CONECT C5 3 C4 C6 CAI CONECT CAI 3 NAH C5 CAN CONECT CAN 3 CAI CAS CAO CONECT CAS 3 CAN CAR H11 CONECT CAO 3 CAN CAP H12 CONECT CAP 3 CAO CAX CAQ CONECT CAX 4 CAP H13 H14 H15 CONECT CAQ 3 CAP NAT CAR CONECT NAT 2 CAQ CAU CONECT CAR 3 CAS CAQ CAW CONECT CAW 3 CAR CAV H16 CONECT CAV 3 CAW CAU H17 CONECT CAU 3 NAT CAV OAY CONECT OAY 2 CAU CAZ CONECT CAZ 4 OAY CBA H18 H19 CONECT CBA 3 CAZ CBB CBF CONECT CBB 3 CBA CBC H20 CONECT CBC 3 CBB CBD H21 CONECT CBD 3 CBC CBE H22 CONECT CBE 3 CBD CBF H23 CONECT CBF 3 CBA CBE H24 CONECT H1 1 CAL CONECT H2 1 CAL CONECT H3 1 CAL CONECT H4 1 CAK CONECT H5 1 CAM CONECT H6 1 CAM CONECT H7 1 CAM CONECT H8 1 C2 CONECT H9 1 NAJ CONECT H10 1 NAJ CONECT H11 1 CAS CONECT H12 1 CAO CONECT H13 1 CAX CONECT H14 1 CAX CONECT H15 1 CAX CONECT H16 1 CAW CONECT H17 1 CAV CONECT H18 1 CAZ CONECT H19 1 CAZ CONECT H20 1 CBB CONECT H21 1 CBC CONECT H22 1 CBD CONECT H23 1 CBE CONECT H24 1 CBF END HET 2H1 56 HETNAM 2H1 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl) HETNAM 2 2H1 -1H-pyrazolo[3,4-d]pyrimidin-4-amine FORMUL 2H1 C25 H24 N6 O1 RESIDUE 2H2 45 CONECT O2 1 S CONECT S 4 O2 O1 C13 N1 CONECT O1 1 S CONECT C13 3 S C18 C14 CONECT C18 3 C13 C17 H1 CONECT C17 3 C18 C16 H2 CONECT C16 3 C17 C15 H3 CONECT C15 3 C16 C14 H4 CONECT C14 3 C13 C15 H5 CONECT N1 3 S C12 H6 CONECT C12 4 N1 C11 H7 H8 CONECT C11 2 C12 C10 CONECT C10 2 C11 C7 CONECT C7 3 C10 C6 C8 CONECT C6 3 C7 C5 H9 CONECT C5 3 C6 C4 H10 CONECT C8 3 C7 C9 H11 CONECT C9 3 C8 C4 H12 CONECT C4 3 C5 C9 C3 CONECT C3 3 C4 O N CONECT O 1 C3 CONECT N 3 C3 C2 H13 CONECT C2 4 N C1 H14 H15 CONECT C1 4 C2 C H16 H17 CONECT C 4 C1 F F1 F2 CONECT F 1 C CONECT F1 1 C CONECT F2 1 C CONECT H1 1 C18 CONECT H2 1 C17 CONECT H3 1 C16 CONECT H4 1 C15 CONECT H5 1 C14 CONECT H6 1 N1 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C6 CONECT H10 1 C5 CONECT H11 1 C8 CONECT H12 1 C9 CONECT H13 1 N CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 END HET 2H2 45 HETNAM 2H2 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-tr HETNAM 2 2H2 ifluoropropyl)benzamide FORMUL 2H2 C19 H17 F3 N2 O3 S1 RESIDUE 2H3 24 CONECT O3 2 C3 H1 CONECT C3 4 O3 C4 C2 H2 CONECT C4 4 C3 O4 C5 H3 CONECT O4 2 C4 H4 CONECT C5 4 C4 O5 C6 H5 CONECT O5 2 C5 H6 CONECT C6 4 C5 O6 C1 H7 CONECT O6 2 C6 H8 CONECT C1 4 C6 O1 C2 H9 CONECT O1 2 C1 H10 CONECT C2 4 C3 C1 O2 H11 CONECT O2 2 C2 H12 CONECT H1 1 O3 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 O4 CONECT H5 1 C5 CONECT H6 1 O5 CONECT H7 1 C6 CONECT H8 1 O6 CONECT H9 1 C1 CONECT H10 1 O1 CONECT H11 1 C2 CONECT H12 1 O2 END HET 2H3 24 HETSYN 2H3 scyllo-inositol HETNAM 2H3 (1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol FORMUL 2H3 C6 H12 O6 RESIDUE 2H4 38 CONECT OAC 2 CAQ H1 CONECT CAQ 3 OAC CAH CAR CONECT CAH 3 CAQ CAS H2 CONECT CAR 3 CAQ OAD CAI CONECT OAD 2 CAR H3 CONECT CAI 3 CAR CAT H4 CONECT CAT 3 CAI CAS CAU CONECT CAS 3 CAH CAT CAK CONECT CAK 4 CAS CAJ H5 H6 CONECT CAJ 4 CAK NAM H7 H8 CONECT NAM 3 CAJ CAU H9 CONECT CAU 4 CAT NAM CAL H11 CONECT CAL 4 CAU CAN H12 H13 CONECT CAN 3 CAL CAG CAE CONECT CAG 3 CAN CAP H14 CONECT CAE 3 CAN CAF H15 CONECT CAF 3 CAE CAO H16 CONECT CAO 3 CAF OAA CAP CONECT OAA 2 CAO H17 CONECT CAP 3 CAG CAO OAB CONECT OAB 2 CAP H18 CONECT H1 1 OAC CONECT H2 1 CAH CONECT H3 1 OAD CONECT H4 1 CAI CONECT H5 1 CAK CONECT H6 1 CAK CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 NAM CONECT H11 1 CAU CONECT H12 1 CAL CONECT H13 1 CAL CONECT H14 1 CAG CONECT H15 1 CAE CONECT H16 1 CAF CONECT H17 1 OAA CONECT H18 1 OAB END HET 2H4 38 HETNAM 2H4 (1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquino HETNAM 2 2H4 line-6,7-diol FORMUL 2H4 C16 H17 N1 O4 RESIDUE 2H5 23 CONECT C2 4 C3 C1 O2 H2 CONECT C6 4 C5 O6 H61 H62 CONECT C3 4 C2 C4 F3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C6 C4 O5 H5 CONECT C1 4 C2 O1 O5 H1 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT F3 1 C3 CONECT O4 2 C4 HO4 CONECT O5 2 C5 C1 CONECT O6 2 C6 HO6 CONECT H2 1 C2 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2H5 23 HETSYN 2H5 3-deoxy-3-fluoro-beta-D-galactose; 3-deoxy-3-fluoro-D-g HETSYN 2 2H5 alactose; 3-deoxy-3-fluoro-galactose HETNAM 2H5 3-deoxy-3-fluoro-beta-D-galactopyranose FORMUL 2H5 C6 H11 F1 O5 RESIDUE 2H7 55 CONECT C10 3 C09 C12 C16 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 C16 H2 CONECT C20 3 C21 C19 H3 CONECT C21 3 C20 C22 C25 CONECT C22 3 C21 C28 C23 CONECT C24 3 C19 C23 H4 CONECT C26 3 C25 C27 H5 CONECT C28 3 C22 C27 H6 CONECT C01 4 N02 C18 C29 H7 CONECT N02 3 C01 C03 N06 CONECT C03 3 N02 C04 H8 CONECT C04 3 C03 N05 C07 CONECT N05 2 C04 N06 CONECT N06 2 N02 N05 CONECT C07 4 C04 N08 H9 H10 CONECT N08 3 C07 C09 H11 CONECT C09 3 C10 N08 O11 CONECT O11 1 C09 CONECT C12 3 C10 C13 H12 CONECT C14 3 C13 C15 F17 CONECT C16 3 C10 C15 H13 CONECT C18 4 C01 C19 H14 H15 CONECT C19 3 C20 C24 C18 CONECT C23 3 C22 C24 H16 CONECT C25 3 C21 C26 H17 CONECT C27 3 C26 C28 H18 CONECT C29 4 C01 C30 H19 H20 CONECT C30 3 C29 N31 O33 CONECT N31 3 C30 O32 H21 CONECT O32 2 N31 H22 CONECT O33 1 C30 CONECT F17 1 C14 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 C20 CONECT H4 1 C24 CONECT H5 1 C26 CONECT H6 1 C28 CONECT H7 1 C01 CONECT H8 1 C03 CONECT H9 1 C07 CONECT H10 1 C07 CONECT H11 1 N08 CONECT H12 1 C12 CONECT H13 1 C16 CONECT H14 1 C18 CONECT H15 1 C18 CONECT H16 1 C23 CONECT H17 1 C25 CONECT H18 1 C27 CONECT H19 1 C29 CONECT H20 1 C29 CONECT H21 1 N31 CONECT H22 1 O32 END HET 2H7 55 HETNAM 2H7 4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-y HETNAM 2 2H7 l)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzam HETNAM 3 2H7 ide FORMUL 2H7 C24 H22 F1 N5 O3 RESIDUE 2H8 44 CONECT CAA 4 CAI H1 H2 H3 CONECT CAI 4 CAA CAR H4 H5 CONECT CAR 4 CAI CAJ OAM H6 CONECT CAJ 4 CAR CAB H7 H8 CONECT CAB 4 CAJ H9 H10 H11 CONECT OAM 2 CAR CAS CONECT CAS 4 OAM CAK CAT H12 CONECT CAK 4 CAS CAP H13 H14 CONECT CAP 3 CAK CAO CAH CONECT CAO 3 CAP OAG OAF CONECT OAG 1 CAO CONECT OAF 2 CAO H15 CONECT CAH 3 CAP CAQ H16 CONECT CAQ 4 CAH NAD CAT H17 CONECT NAD 3 CAQ H18 H19 CONECT CAT 4 CAS CAQ NAL H21 CONECT NAL 3 CAT CAN H22 CONECT CAN 3 NAL OAE CAC CONECT OAE 1 CAN CONECT CAC 4 CAN H23 H24 H25 CONECT H1 1 CAA CONECT H2 1 CAA CONECT H3 1 CAA CONECT H4 1 CAI CONECT H5 1 CAI CONECT H6 1 CAR CONECT H7 1 CAJ CONECT H8 1 CAJ CONECT H9 1 CAB CONECT H10 1 CAB CONECT H11 1 CAB CONECT H12 1 CAS CONECT H13 1 CAK CONECT H14 1 CAK CONECT H15 1 OAF CONECT H16 1 CAH CONECT H17 1 CAQ CONECT H18 1 NAD CONECT H19 1 NAD CONECT H21 1 CAT CONECT H22 1 NAL CONECT H23 1 CAC CONECT H24 1 CAC CONECT H25 1 CAC END HET 2H8 44 HETNAM 2H8 (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cy HETNAM 2 2H8 clohex-1-ene-1-carboxylic acid FORMUL 2H8 C14 H24 N2 O4 RESIDUE 2H9 47 CONECT CAM 3 CAK CAY H1 CONECT CAK 3 CAM CAJ H2 CONECT CAJ 3 CAK CAL H3 CONECT CAL 3 CAJ CAN H4 CONECT CAN 3 CAL CAY H5 CONECT CAY 3 CAM CAN CAX CONECT CAX 3 CAY OAD NAR CONECT OAD 1 CAX CONECT NAR 3 CAX CBA H6 CONECT CBA 4 NAR CAW CAQ H7 CONECT CAW 3 CBA OAH OAC CONECT OAH 1 CAW CONECT OAC 2 CAW H8 CONECT CAQ 4 CBA OAT H9 H10 CONECT OAT 2 CAQ PBB CONECT PBB 4 OAT OAI OAE N CONECT OAI 2 PBB H11 CONECT OAE 1 PBB CONECT N 3 PBB CA H12 CONECT CA 4 N C CB H13 CONECT C 3 CA OXT O CONECT OXT 2 C H14 CONECT O 1 C CONECT CB 4 CA CG H15 H16 CONECT CG 4 CB CD H17 H18 CONECT CD 3 CG OE2 OE1 CONECT OE2 2 CD H19 CONECT OE1 1 CD CONECT H1 1 CAM CONECT H2 1 CAK CONECT H3 1 CAJ CONECT H4 1 CAL CONECT H5 1 CAN CONECT H6 1 NAR CONECT H7 1 CBA CONECT H8 1 OAC CONECT H9 1 CAQ CONECT H10 1 CAQ CONECT H11 1 OAI CONECT H12 1 N CONECT H13 1 CA CONECT H14 1 OXT CONECT H15 1 CB CONECT H16 1 CB CONECT H17 1 CG CONECT H18 1 CG CONECT H19 1 OE2 END HET 2H9 47 HETNAM 2H9 N-[(S)-[(2R)-2-(benzoylamino)-2-carboxyethoxy](hydroxy) HETNAM 2 2H9 phosphoryl]-L-glutamic acid FORMUL 2H9 C15 H19 N2 O10 P1 RESIDUE 2HA 12 CONECT O1 2 C1 HO1 CONECT O2 1 C2 CONECT O3 2 C3 HO3 CONECT C1 4 O1 C2 H11 H12 CONECT C2 3 O2 C1 C3 CONECT C3 4 O3 C2 H31 H32 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H11 1 C1 CONECT H12 1 C1 CONECT H31 1 C3 CONECT H32 1 C3 END HET 2HA 12 HETNAM 2HA Dihydroxyacetone FORMUL 2HA C3 H6 O3 RESIDUE 2HB 53 CONECT C8 3 C7 C9 C13 CONECT C5 4 C4 N6 H1 H2 CONECT C2 4 C1 S3 H3 H4 CONECT C4 4 C5 S3 H5 H6 CONECT C1 4 C2 N6 H7 H8 CONECT C7 4 C8 N6 H9 H10 CONECT C9 3 C8 C10 H11 CONECT C10 3 C9 C11 H12 CONECT C11 3 C10 C12 C14 CONECT C12 3 C11 C13 H13 CONECT C13 3 C8 C12 H14 CONECT C14 3 C11 C15 N19 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 N19 N22 CONECT C21 3 N20 N23 N22 CONECT C24 3 C26 N23 O25 CONECT C26 4 C24 C27 C28 H18 CONECT C27 4 C26 C28 H19 H20 CONECT C28 4 C26 C27 H21 H22 CONECT O30 1 S3 CONECT S3 4 C2 C4 O30 O29 CONECT O29 1 S3 CONECT N6 3 C5 C1 C7 CONECT N19 3 C14 C18 N20 CONECT N20 2 C21 N19 CONECT N23 3 C21 C24 H24 CONECT O25 1 C24 CONECT N22 2 C18 C21 CONECT H1 1 C5 CONECT H2 1 C5 CONECT H3 1 C2 CONECT H4 1 C2 CONECT H5 1 C4 CONECT H6 1 C4 CONECT H7 1 C1 CONECT H8 1 C1 CONECT H9 1 C7 CONECT H10 1 C7 CONECT H11 1 C9 CONECT H12 1 C10 CONECT H13 1 C12 CONECT H14 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C26 CONECT H19 1 C27 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C28 CONECT H24 1 N23 END HET 2HB 53 HETSYN 2HB G146034 HETNAM 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[ HETNAM 2 2HB 1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxami HETNAM 3 2HB de FORMUL 2HB C21 H23 N5 O3 S1 RESIDUE 2HC 20 CONECT CA 3 C CB HA CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 3 CA CG HB CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 HZ CONECT CE2 3 CZ CD2 HE2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HOH CONECT HA 1 CA CONECT HO 1 O CONECT HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HOH 1 OH END HET 2HC 20 HETSYN 2HC TRANS-2-HYDROXYCINNAMIC ACID; O-COUMARIC ACID HETNAM 2HC (2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID FORMUL 2HC C9 H8 O3 RESIDUE 2HD 65 CONECT O20 1 P9 CONECT P9 4 O20 C8 O10 H1 CONECT C8 4 P9 C7 H2 H3 CONECT C7 4 C8 C6 H4 H5 CONECT C6 4 C7 C5 H6 H7 CONECT C5 4 C6 C4 H8 H9 CONECT C4 4 C5 C3 H10 H11 CONECT C3 4 C4 C2 H12 H13 CONECT C2 4 C3 C1 H14 H15 CONECT C1 4 C2 H16 H17 H18 CONECT O10 2 P9 C11 CONECT C11 4 O10 C12 H19 H20 CONECT C12 4 C11 O21 C13 H21 CONECT O21 2 C12 C22 CONECT C22 4 O21 C23 H22 H23 CONECT C23 4 C22 C24 H24 H25 CONECT C24 4 C23 C25 H26 H27 CONECT C25 4 C24 H28 H29 H30 CONECT C13 4 C12 O14 H31 H32 CONECT O14 2 C13 C15 CONECT C15 4 O14 C16 H33 H34 CONECT C16 4 C15 C17 H35 H36 CONECT C17 4 C16 C18 H37 H38 CONECT C18 4 C17 H39 H40 H41 CONECT H2 1 C8 CONECT H3 1 C8 CONECT H4 1 C7 CONECT H5 1 C7 CONECT H6 1 C6 CONECT H7 1 C6 CONECT H8 1 C5 CONECT H9 1 C5 CONECT H10 1 C4 CONECT H11 1 C4 CONECT H12 1 C3 CONECT H13 1 C3 CONECT H14 1 C2 CONECT H15 1 C2 CONECT H16 1 C1 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C12 CONECT H22 1 C22 CONECT H23 1 C22 CONECT H24 1 C23 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H27 1 C24 CONECT H28 1 C25 CONECT H29 1 C25 CONECT H30 1 C25 CONECT H31 1 C13 CONECT H32 1 C13 CONECT H33 1 C15 CONECT H34 1 C15 CONECT H35 1 C16 CONECT H36 1 C16 CONECT H37 1 C17 CONECT H38 1 C17 CONECT H39 1 C18 CONECT H40 1 C18 CONECT H41 1 C18 CONECT H1 1 P9 END HET 2HD 65 HETNAM 2HD (2R)-2,3-dibutoxypropyl (R)-octylphosphinate FORMUL 2HD C19 H41 O4 P1 RESIDUE 2HE 14 CONECT O3 2 P HO3 CONECT P 4 O3 O1 O2 CA CONECT O1 1 P CONECT O2 2 P HO2 CONECT CA 4 P CB HA HAA CONECT CB 4 CA O4 HB HBA CONECT O4 2 CB HO4 CONECT HO3 1 O3 CONECT HO2 1 O2 CONECT HA 1 CA CONECT HAA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HO4 1 O4 END HET 2HE 14 HETNAM 2HE (2-hydroxyethyl)phosphonic acid FORMUL 2HE C2 H7 O4 P1 RESIDUE 2HF 21 CONECT C 3 O CA OXT CONECT N 3 CA H H2 CONECT O 1 C CONECT F1 1 CE1 CONECT CA 4 C N CB HA CONECT CB 4 CA CG HB HBA CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HND1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 F1 ND1 NE2 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HBA 1 CB CONECT HND1 1 ND1 CONECT HD2 1 CD2 CONECT HXT 1 OXT CONECT HE2 1 NE2 END HET 2HF 21 HETNAM 2HF 2-fluoro-L-histidine FORMUL 2HF C6 H9 F N3 O2 RESIDUE 2HG 18 CONECT C1 3 O1 C2 O2 CONECT O1 1 C1 CONECT C2 4 C1 C3 O3 H2 CONECT O2 2 C1 HO2 CONECT C3 4 C2 C4 H3 H3A CONECT O3 2 C2 HO3 CONECT C4 4 C3 C5 H4 H4A CONECT O4 1 C5 CONECT C5 3 C4 O4 O5 CONECT O5 2 C5 HO5 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT H3A 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT HO5 1 O5 END HET 2HG 18 HETNAM 2HG (2R)-2-hydroxypentanedioic acid FORMUL 2HG C5 H8 O5 RESIDUE 2HH 25 CONECT C1 4 N2 H1 H2 H3 CONECT N2 3 C1 C3 N6 CONECT C3 3 N2 C4 C7 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N6 H5 CONECT N6 2 N2 C5 CONECT C7 3 C3 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 H6 CONECT C10 3 N9 C11 C15 CONECT C11 3 C10 C12 H7 CONECT C12 3 C11 C13 H8 CONECT C13 3 C12 N14 H9 CONECT N14 2 C13 C15 CONECT C15 3 C10 N14 H10 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 N9 CONECT H7 1 C11 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C15 END HET 2HH 25 HETNAM 2HH 1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide FORMUL 2HH C10 H10 N4 O1 RESIDUE 2HI 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 O1 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O5 CONECT O1 2 C4 C9 CONECT C7 3 C3 O2 C8 CONECT O2 1 C7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 O1 C8 O3 H9 CONECT O3 2 C9 HO3 CONECT C10 3 C8 C11 C15 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C14 O4 CONECT C14 3 C13 C15 H14 CONECT C15 3 C10 C14 H15 CONECT O4 2 C13 HO4 CONECT O5 2 C6 HO5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO3 1 O3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H15 1 C15 CONECT HO4 1 O4 CONECT HO5 1 O5 END HET 2HI 32 HETSYN 2HI 2,7,4'-TRIHYDROXYISOFLAVANONE HETNAM 2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-4 HETNAM 2 2HI H-CHROMEN-4-ONE FORMUL 2HI C15 H12 O5 RESIDUE 2HJ 55 CONECT C1 4 C2 H1 H2 H3 CONECT C2 4 C1 C3 C4 C5 CONECT C3 4 C2 H4 H5 H6 CONECT C4 4 C2 H7 H8 H9 CONECT C5 3 C2 C6 C10 CONECT C6 3 C5 C7 H10 CONECT C7 3 C6 C8 H11 CONECT C8 3 C7 C9 S11 CONECT C9 3 C8 C10 H12 CONECT C10 3 C5 C9 H13 CONECT S11 4 C8 O12 O13 N14 CONECT O12 1 S11 CONECT O13 1 S11 CONECT N14 3 S11 C15 H14 CONECT C15 4 N14 C16 H15 H16 CONECT C16 3 C15 C17 C21 CONECT C17 3 C16 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C18 C20 C22 CONECT C20 3 C19 C21 H19 CONECT C21 3 C16 C20 H20 CONECT C22 3 C19 O23 N24 CONECT O23 1 C22 CONECT N24 3 C22 C25 H21 CONECT C25 3 N24 C26 C30 CONECT C26 3 C25 C27 H22 CONECT C27 3 C26 C28 H23 CONECT C28 3 C27 N29 H24 CONECT N29 2 C28 C30 CONECT C30 3 C25 N29 H25 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H4 1 C3 CONECT H5 1 C3 CONECT H6 1 C3 CONECT H7 1 C4 CONECT H8 1 C4 CONECT H9 1 C4 CONECT H10 1 C6 CONECT H11 1 C7 CONECT H12 1 C9 CONECT H13 1 C10 CONECT H14 1 N14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C20 CONECT H20 1 C21 CONECT H21 1 N24 CONECT H22 1 C26 CONECT H23 1 C27 CONECT H24 1 C28 CONECT H25 1 C30 END HET 2HJ 55 HETNAM 2HJ 4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyri HETNAM 2 2HJ din-3-yl)benzamide FORMUL 2HJ C23 H25 N3 O3 S1 RESIDUE 2HK 67 CONECT O3 2 C28 H29 CONECT C28 3 O3 C27 C29 CONECT C27 3 C28 C26 H28 CONECT C26 3 C27 C25 H27 CONECT C29 3 C28 C30 H30 CONECT C30 3 C29 C25 H31 CONECT C25 3 C26 C30 C22 CONECT C22 3 C25 C21 C23 CONECT C21 3 C22 C20 H24 CONECT C20 3 C21 C19 H23 CONECT C23 3 C22 C24 H25 CONECT C24 3 C23 C19 H26 CONECT C19 3 C20 C24 C18 CONECT C18 3 C19 N3 C16 CONECT N3 3 C18 N2 H32 CONECT N2 3 N3 C17 H22 CONECT C17 3 N2 C10 C16 CONECT C10 3 C17 C9 C11 CONECT C9 3 C10 C8 H16 CONECT C16 3 C18 C17 C15 CONECT C15 3 C16 C11 H21 CONECT C11 3 C10 C15 C12 CONECT C12 3 C11 C13 H17 CONECT C13 3 C12 O2 C8 CONECT O2 2 C13 C14 CONECT C14 4 O2 H18 H20 H19 CONECT C8 3 C9 C13 O1 CONECT O1 2 C8 C1 CONECT C1 4 O1 C2 H2 H3 CONECT C2 4 C1 N1 H5 H4 CONECT N1 3 C2 C7 C3 CONECT C7 4 N1 C6 H15 H14 CONECT C6 4 C7 C5 H13 H12 CONECT C5 4 C6 C4 H11 H10 CONECT C4 4 C5 C3 H9 H8 CONECT C3 4 N1 C4 H7 H6 CONECT H29 1 O3 CONECT H28 1 C27 CONECT H27 1 C26 CONECT H30 1 C29 CONECT H31 1 C30 CONECT H24 1 C21 CONECT H23 1 C20 CONECT H25 1 C23 CONECT H26 1 C24 CONECT H32 1 N3 CONECT H22 1 N2 CONECT H16 1 C9 CONECT H21 1 C15 CONECT H17 1 C12 CONECT H18 1 C14 CONECT H20 1 C14 CONECT H19 1 C14 CONECT H2 1 C1 CONECT H3 1 C1 CONECT H5 1 C2 CONECT H4 1 C2 CONECT H15 1 C7 CONECT H14 1 C7 CONECT H13 1 C6 CONECT H12 1 C6 CONECT H11 1 C5 CONECT H10 1 C5 CONECT H9 1 C4 CONECT H8 1 C4 CONECT H7 1 C3 CONECT H6 1 C3 END HET 2HK 67 HETNAM 2HK 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroi HETNAM 2 2HK ndeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol FORMUL 2HK C30 H31 N3 O3 RESIDUE 2HL 58 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C7 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 H5 CONECT C7 3 C4 O8 N9 CONECT O8 1 C7 CONECT N9 3 C7 C10 C14 CONECT C10 4 N9 C11 H6 H7 CONECT C11 4 C10 C12 H8 H9 CONECT C12 4 C11 C13 C15 H10 CONECT C13 4 C12 C14 H11 H12 CONECT C14 4 N9 C13 H13 H14 CONECT C15 4 C12 N16 H15 H16 CONECT N16 3 C15 C17 C20 CONECT C17 3 N16 N18 H17 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 C24 CONECT C20 3 N16 C19 C21 CONECT C21 3 C20 C22 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C24 C25 CONECT C24 3 C19 C23 H20 CONECT C25 3 C23 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H21 CONECT C28 3 N27 C29 C33 CONECT C29 3 C28 C30 H22 CONECT C30 3 C29 C31 H23 CONECT C31 3 C30 N32 H24 CONECT N32 2 C31 C33 CONECT C33 3 C28 N32 H25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C10 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 C11 CONECT H10 1 C12 CONECT H11 1 C13 CONECT H12 1 C13 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C15 CONECT H17 1 C17 CONECT H18 1 C21 CONECT H19 1 C22 CONECT H20 1 C24 CONECT H21 1 N27 CONECT H22 1 C29 CONECT H23 1 C30 CONECT H24 1 C31 CONECT H25 1 C33 END HET 2HL 58 HETNAM 2HL 1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H HETNAM 2 2HL -benzimidazole-5-carboxamide FORMUL 2HL C26 H25 N5 O2 RESIDUE 2HM 28 CONECT C11 4 C21 C2 H12 H13 CONECT C21 3 C11 O21 N3 CONECT O21 1 C21 CONECT N3 3 C21 O3 HN CONECT O3 2 N3 HO CONECT C 3 O C2 OXT CONECT O 1 C CONECT C2 4 C11 C C3 H22 CONECT C3 4 C2 C4 H31 H32 CONECT C4 4 C3 C5 CM4 H4 CONECT C5 4 C4 H51 H52 H53 CONECT CM4 4 C4 HM41 HM42 HM43 CONECT H12 1 C11 CONECT H13 1 C11 CONECT HN 1 N3 CONECT HO 1 O3 CONECT H22 1 C2 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H4 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H53 1 C5 CONECT HM41 1 CM4 CONECT HM42 1 CM4 CONECT HM43 1 CM4 CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 2HM 28 HETNAM 2HM (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic HETNAM 2 2HM acid FORMUL 2HM C8 H15 N1 O4 RESIDUE 2HN 36 CONECT FAK 1 CAT CONECT CAT 3 FAK CAR CAU CONECT CAR 3 CAT FAI CAP CONECT FAI 1 CAR CONECT CAP 3 CAR FAG CAQ CONECT FAG 1 CAP CONECT CAQ 3 CAP FAH CAS CONECT FAH 1 CAQ CONECT CAS 3 CAQ FAJ CAU CONECT FAJ 1 CAS CONECT CAU 3 CAT CAS CAL CONECT CAL 4 CAU CAX HAL1 HAL2 CONECT CAX 4 CAL CAY CAO HAX CONECT CAY 4 CAX OAF CAN CAM CONECT OAF 2 CAY HAF CONECT CAN 3 CAY OAC OAA CONECT OAC 2 CAN HAC CONECT OAA 1 CAN CONECT CAO 3 CAX OAB CAW CONECT OAB 1 CAO CONECT CAW 4 CAO OAE CAV HAW CONECT OAE 2 CAW HAE CONECT CAV 4 CAW OAD CAM HAV CONECT OAD 2 CAV HAD CONECT CAM 4 CAY CAV HAM1 HAM2 CONECT HAL1 1 CAL CONECT HAL2 1 CAL CONECT HAX 1 CAX CONECT HAF 1 OAF CONECT HAM1 1 CAM CONECT HAM2 1 CAM CONECT HAC 1 OAC CONECT HAW 1 CAW CONECT HAE 1 OAE CONECT HAV 1 CAV CONECT HAD 1 OAD END HET 2HN 36 HETSYN 2HN (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydrox HETSYN 2 2HN y-3-oxocyclohexane-1-carboxylic acid HETNAM 2HN (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4 HETNAM 2 2HN ,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid FORMUL 2HN C14 H11 F5 O6 RESIDUE 2HO 16 CONECT N1 3 C2 H1 H2 CONECT C4 3 C5 C11 C2 CONECT C5 3 C4 C6 H3 CONECT C6 3 C5 C7 H4 CONECT C7 3 C6 C9 F8 CONECT F10 1 C9 CONECT C9 3 C7 F10 C11 CONECT F8 1 C7 CONECT C11 3 C4 C9 H5 CONECT C2 3 N1 C4 O3 CONECT O3 1 C2 CONECT H1 1 N1 CONECT H2 1 N1 CONECT H3 1 C5 CONECT H4 1 C6 CONECT H5 1 C11 END HET 2HO 16 HETNAM 2HO 3,4-difluorobenzamide FORMUL 2HO C7 H5 F2 N1 O1 RESIDUE 2HP 7 CONECT P 4 O1 O2 O3 O4 CONECT O1 1 P CONECT O2 1 P CONECT O3 2 P HO3 CONECT O4 2 P HO4 CONECT HO3 1 O3 CONECT HO4 1 O4 END HET 2HP 7 HETNAM 2HP DIHYDROGENPHOSPHATE ION FORMUL 2HP H2 O4 P1 1- RESIDUE 2HQ 16 CONECT OAL 1 CAI CONECT CAI 3 OAL CAE CAJ CONECT CAE 3 CAI CAF CAD CONECT CAF 3 CAE CAA H1 CONECT CAA 3 CAF CLA CAB CONECT CLA 1 CAA CONECT CAB 3 CAA CAC H2 CONECT CAC 3 CAB CAD H3 CONECT CAD 3 CAE CAC NAH CONECT NAH 3 CAD CAJ H4 CONECT CAJ 3 CAI NAH OAK CONECT OAK 1 CAJ CONECT H1 1 CAF CONECT H2 1 CAB CONECT H3 1 CAC CONECT H4 1 NAH END HET 2HQ 16 HETNAM 2HQ 5-chloro-1H-indole-2,3-dione FORMUL 2HQ C8 H4 Cl1 N1 O2 RESIDUE 2HR 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HR 47 HETNAM 2HR HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HR C16 H27 O3 P RESIDUE 2HS 47 CONECT C6 4 C5 H61 H62 H63 CONECT C5 4 C6 C4 H51 H52 CONECT C4 4 C5 C3 H41 H42 CONECT C3 4 C4 C2 H31 H32 CONECT C2 4 C3 C1 H21 H22 CONECT C1 4 C2 P H11 H12A CONECT P 4 C1 O O1 O2 CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 H71 H72 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 H91 H92 H93 CONECT C10 4 C8 C11 H101 H102 CONECT C11 3 C10 C16 C12 CONECT C16 3 C11 C15 H16 CONECT C15 3 C16 C14 H15 CONECT C14 3 C15 C13 H14 CONECT C13 3 C14 C12 H13 CONECT C12 3 C11 C13 H12 CONECT O2 1 P CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT HO 1 O CONECT H71 1 C7 CONECT H72 1 C7 CONECT H8 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H93 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 END HET 2HS 47 HETNAM 2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HS C16 H27 O3 P RESIDUE 2HT 16 CONECT C24 3 C25 C31 C23 CONECT C26 3 C27 C25 H26 CONECT C28 3 C29 C27 C31 CONECT N30 1 C29 CONECT C29 2 C28 N30 CONECT C27 3 C26 C28 H27 CONECT C25 3 C24 C26 H25 CONECT C31 3 C24 C28 H31 CONECT C23 4 C24 H23 H23A H23B CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 END HET 2HT 16 HETNAM 2HT 3-methylbenzonitrile FORMUL 2HT C8 H7 N1 RESIDUE 2HU 18 CONECT O1 1 N2 CONECT N2 3 O1 O3 C4 CONECT O3 1 N2 CONECT C4 3 N2 C5 C12 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N8 C11 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C10 H9 CONECT C10 3 C9 C11 H10 CONECT C11 3 C7 C10 C12 CONECT C12 3 C4 C11 H12 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN8 1 N8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H12 1 C12 END HET 2HU 18 HETNAM 2HU 5-nitro-1H-indole FORMUL 2HU C8 H6 N2 O2 RESIDUE 2HV 44 CONECT O1 1 C5 CONECT C5 3 O1 C3 N2 CONECT C3 3 C5 N1 C4 CONECT N1 2 C3 C2 CONECT C4 3 C3 S H4 CONECT S 2 C4 C2 CONECT C2 3 N1 S N CONECT N 3 C2 C1 H3 CONECT C1 3 N O C CONECT O 1 C1 CONECT C 4 C1 H1 H2 H CONECT N2 3 C5 C6 H5 CONECT C6 3 N2 C11 C7 CONECT C11 3 C6 C10 N3 CONECT C10 3 C11 C9 H9 CONECT C9 3 C10 C8 H8 CONECT C8 3 C9 C7 H7 CONECT C7 3 C6 C8 H6 CONECT N3 3 C11 C16 C12 CONECT C16 4 N3 C15 H18 H19 CONECT C15 4 C16 C14 H16 H17 CONECT C14 4 C15 C13 H14 H15 CONECT C13 4 C14 C12 H12 H13 CONECT C12 4 N3 C13 H11 H10 CONECT H4 1 C4 CONECT H3 1 N CONECT H1 1 C CONECT H2 1 C CONECT H 1 C CONECT H5 1 N2 CONECT H9 1 C10 CONECT H8 1 C9 CONECT H7 1 C8 CONECT H6 1 C7 CONECT H18 1 C16 CONECT H19 1 C16 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H14 1 C14 CONECT H15 1 C14 CONECT H12 1 C13 CONECT H13 1 C13 CONECT H11 1 C12 CONECT H10 1 C12 END HET 2HV 44 HETNAM 2HV 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazo HETNAM 2 2HV le-4-carboxamide FORMUL 2HV C17 H20 N4 O2 S1 RESIDUE 2HW 42 CONECT O 1 C10 CONECT C10 3 O C11 N3 CONECT C11 3 C10 C14 N4 CONECT C14 3 C11 N6 N5 CONECT N6 3 C14 H18 H17 CONECT N5 2 C14 C13 CONECT C13 3 N5 C12 H16 CONECT C12 3 C13 N4 H15 CONECT N4 2 C11 C12 CONECT N3 3 C10 C9 H14 CONECT C9 3 N3 C8 C5 CONECT C8 3 C9 N2 H13 CONECT N2 2 C8 C7 CONECT C7 3 N2 C6 H12 CONECT C6 3 C7 C5 H11 CONECT C5 3 C9 C6 N1 CONECT N1 3 C5 C3 C4 CONECT C3 4 N1 C2 H7 H8 CONECT C2 4 C3 C1 H5 H6 CONECT C1 4 C2 C H4 H3 CONECT C4 4 N1 C H10 H9 CONECT C 4 C1 C4 N H CONECT N 3 C H1 H2 CONECT H18 1 N6 CONECT H17 1 N6 CONECT H16 1 C13 CONECT H15 1 C12 CONECT H14 1 N3 CONECT H13 1 C8 CONECT H12 1 C7 CONECT H11 1 C6 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H5 1 C2 CONECT H6 1 C2 CONECT H4 1 C1 CONECT H3 1 C1 CONECT H10 1 C4 CONECT H9 1 C4 CONECT H 1 C CONECT H1 1 N CONECT H2 1 N END HET 2HW 42 HETNAM 2HW 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}p HETNAM 2 2HW yrazine-2-carboxamide FORMUL 2HW C15 H19 N7 O1 RESIDUE 2HX 55 CONECT C1 4 C2 C6 C14 H1 CONECT C2 4 C1 N3 H2 H3 CONECT N3 3 C2 C4 C7 CONECT C4 4 N3 C5 H4 H5 CONECT C5 4 C4 C6 N25 H6 CONECT C6 4 C1 C5 O33 H7 CONECT C7 3 N3 C8 C12 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 N10 H9 CONECT N10 2 C9 C11 CONECT C11 3 N10 C12 H10 CONECT C12 3 C7 C11 N13 CONECT N13 3 C12 C15 H11 CONECT C14 4 C1 H12 H13 H14 CONECT C15 3 N13 C16 O17 CONECT C16 3 C15 C18 N22 CONECT O17 1 C15 CONECT C18 3 C16 C19 H15 CONECT C19 3 C18 C20 H16 CONECT C20 3 C19 C21 F24 CONECT C21 3 C20 N22 C23 CONECT N22 2 C16 C21 CONECT C23 3 C21 C26 C30 CONECT F24 1 C20 CONECT N25 3 C5 H17 H18 CONECT C26 3 C23 C27 F32 CONECT C27 3 C26 C28 H20 CONECT C28 3 C27 C29 H21 CONECT C29 3 C28 C30 H22 CONECT C30 3 C23 C29 F31 CONECT F31 1 C30 CONECT F32 1 C26 CONECT O33 2 C6 H23 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C2 CONECT H4 1 C4 CONECT H5 1 C4 CONECT H6 1 C5 CONECT H7 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C11 CONECT H11 1 N13 CONECT H12 1 C14 CONECT H13 1 C14 CONECT H14 1 C14 CONECT H15 1 C18 CONECT H16 1 C19 CONECT H17 1 N25 CONECT H18 1 N25 CONECT H20 1 C27 CONECT H21 1 C28 CONECT H22 1 C29 CONECT H23 1 O33 END HET 2HX 55 HETNAM 2HX N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1- HETNAM 2 2HX yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridin HETNAM 3 2HX e-2-carboxamide FORMUL 2HX C23 H22 F3 N5 O2 RESIDUE 2HY 50 CONECT C1 3 N1 O1 N2 CONECT F1 1 C11 CONECT N1 3 C1 C4 C5 CONECT O1 1 C1 CONECT C2 4 N2 C3 C13 H2 CONECT F2 1 C11 CONECT N2 3 C1 C2 HN2 CONECT O2 1 C20 CONECT C3 3 C2 C4 C20 CONECT F3 1 C11 CONECT N3 1 C19 CONECT O3 2 C20 C21 CONECT C4 3 N1 C3 C23 CONECT C5 3 N1 C6 C10 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C5 C9 H10 CONECT C11 4 F1 F2 F3 C7 CONECT C13 3 C2 C14 C18 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 C19 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT C19 2 N3 C16 CONECT C20 3 O2 C3 O3 CONECT C21 4 O3 C22 H21 H21A CONECT C22 4 C21 O33 H22 H22A CONECT C23 4 C4 H23 H23A H23B CONECT O33 2 C22 HO33 CONECT H2 1 C2 CONECT HN2 1 N2 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H23B 1 C23 CONECT HO33 1 O33 END HET 2HY 50 HETNAM 2HY 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1- HETNAM 2 2HY [3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidin HETNAM 3 2HY e-5-carboxylate FORMUL 2HY C22 H18 F3 N3 O4 RESIDUE 2HZ 31 CONECT C1 3 C2 C7 C19 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C5 H2 CONECT C5 3 C3 C6 H3 CONECT C6 3 C5 C7 C9 CONECT C7 3 C1 C6 H4 CONECT C9 3 C6 C10 H5 CONECT C10 3 C9 C11 H6 CONECT C11 3 C10 O12 O14 CONECT O12 2 C11 H7 CONECT O14 1 C11 CONECT C19 3 C1 C20 C30 CONECT C20 3 C19 C22 H8 CONECT C22 3 C20 C24 H9 CONECT C24 3 C22 C26 H10 CONECT C26 3 C24 N27 C30 CONECT N27 3 C26 O28 O29 CONECT O28 1 N27 CONECT O29 1 N27 CONECT C30 3 C19 C26 H11 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C5 CONECT H4 1 C7 CONECT H5 1 C9 CONECT H6 1 C10 CONECT H7 1 O12 CONECT H8 1 C20 CONECT H9 1 C22 CONECT H10 1 C24 CONECT H11 1 C30 END HET 2HZ 31 HETNAM 2HZ (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid FORMUL 2HZ C15 H11 N1 O4 RESIDUE 2I0 65 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C7 3 C8 N1 C5 CONECT C8 3 C7 C9 C17 CONECT C9 3 C8 N H3 CONECT C10 4 C11 C13 N H4 CONECT C11 4 C10 C12 H5 H6 CONECT C12 4 C11 N2 H7 H8 CONECT C13 4 C10 N2 H9 H10 CONECT C14 3 C15 O1 N2 CONECT C15 4 C14 C16 H11 H12 CONECT C16 4 C15 H13 H14 H15 CONECT C19 3 C20 C18 H16 CONECT C20 3 C19 C21 O3 CONECT C21 3 C20 C22 O2 CONECT C22 3 C21 C23 H17 CONECT C24 3 N4 N3 H18 CONECT O1 1 C14 CONECT N2 3 C12 C13 C14 CONECT N 3 C9 C10 N1 CONECT N1 2 C7 N CONECT C5 3 C7 C4 C6 CONECT C4 3 C3 C5 H19 CONECT C6 3 C1 C5 H20 CONECT O 2 C1 C CONECT C 4 O H21 H22 H23 CONECT C17 3 C8 N4 C18 CONECT N4 2 C24 C17 CONECT N3 2 C24 C23 CONECT C23 3 C22 N3 C18 CONECT C18 3 C19 C17 C23 CONECT O2 2 C21 C25 CONECT C25 4 O2 H24 H25 H26 CONECT O3 2 C20 C26 CONECT C26 4 O3 H27 H28 H29 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C9 CONECT H4 1 C10 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 C13 CONECT H10 1 C13 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C16 CONECT H14 1 C16 CONECT H15 1 C16 CONECT H16 1 C19 CONECT H17 1 C22 CONECT H18 1 C24 CONECT H19 1 C4 CONECT H20 1 C6 CONECT H21 1 C CONECT H22 1 C CONECT H23 1 C CONECT H24 1 C25 CONECT H25 1 C25 CONECT H26 1 C25 CONECT H27 1 C26 CONECT H28 1 C26 CONECT H29 1 C26 END HET 2I0 65 HETNAM 2I0 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-met HETNAM 2 2I0 hoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one FORMUL 2I0 C27 H29 N5 O4 RESIDUE 2I2 30 CONECT P1 4 O11 O15 O18 O22 CONECT O1 1 W1 CONECT O2 1 W1 CONECT O3 1 W2 CONECT P2 4 O12 O14 O20 O23 CONECT O4 1 W2 CONECT O5 1 W3 CONECT O6 1 W3 CONECT O10 1 W5 CONECT O11 1 P1 CONECT O12 1 P2 CONECT O13 2 W1 W2 CONECT O14 3 P2 W1 W2 CONECT O15 2 P1 W1 CONECT O16 2 W1 W5 CONECT O17 2 W2 W3 CONECT O18 3 P1 W2 W3 CONECT O19 2 W3 W4 CONECT O20 3 P2 W3 W4 CONECT O21 2 W4 W5 CONECT O22 3 P1 W4 W5 CONECT O23 2 P2 W5 CONECT O7 1 W4 CONECT O8 1 W4 CONECT O9 1 W5 CONECT W1 6 O1 O2 O13 O14 CONECT W1 6 O15 O16 CONECT W2 6 O3 O4 O13 O14 CONECT W2 6 O17 O18 CONECT W3 6 O5 O6 O17 O18 CONECT W3 6 O19 O20 CONECT W4 6 O19 O20 O21 O22 CONECT W4 6 O7 O8 CONECT W5 6 O10 O16 O21 O22 CONECT W5 6 O23 O9 END HET 2I2 30 HETNAM 2I2 (7~{S},13~{S})-1,1,3,3,5,5,9,9,11,11-decakis($l^{1}-oxi HETNAM 2 2I2 danyl)-8,10,14,15,16,17,18-heptaoxa-2,4,6,12-tetraoxoni HETNAM 3 2I2 a-7$l^{5},13$l^{5}-diphospha-1$l^{6},3$l^{6},5$l^{6},9$ HETNAM 4 2I2 l^{6},11$l^{6}-pentatungstanonacyclo[7.5.1.1^{1,3}.1^{3 HETNAM 5 2I2 ,5}.1^{5,11}.0^{2,7}.0^{4,13}.0^{6,11}.0^{9,12}]octadec HETNAM 6 2I2 ane 7,13-dioxide FORMUL 2I2 O23 P2 W5 RESIDUE 2I3 12 CONECT N1 2 C2 C CONECT C2 3 N1 S N CONECT C4 3 C3 N H1 CONECT CL 1 C CONECT C 3 N1 CL C1 CONECT S 2 C2 C3 CONECT C3 3 C4 S H2 CONECT N 3 C2 C4 C1 CONECT C1 3 C N H3 CONECT H1 1 C4 CONECT H2 1 C3 CONECT H3 1 C1 END HET 2I3 12 HETNAM 2I3 6-chloranylimidazo[2,1-b][1,3]thiazole FORMUL 2I3 C5 H3 Cl1 N2 S1 RESIDUE 2I4 98 CONECT C13 4 C18 C14 C12 H13 CONECT C18 4 C13 C19 C17 H18 CONECT C15 4 C14 C16 H1 H15 CONECT C19 4 C18 C20 C21 H19 CONECT C20 3 C19 C30 C29 CONECT C21 4 C19 C22 H4 H2 CONECT C22 4 C21 C17 H8 H22 CONECT C23 4 C4 H23 H14 H10 CONECT C24 4 C4 H17 H20 H24 CONECT C34 3 C33 O5 O6 CONECT C27 4 C14 H28 H33 H31 CONECT C33 4 C34 C32 C35 C36 CONECT C2 4 C3 C1 H37 H34 CONECT C3 4 C2 C4 O1 H3 CONECT C4 4 C23 C24 C3 C5 CONECT C5 4 C4 C6 C10 H5 CONECT C6 4 C5 C7 H6 H38 CONECT C7 4 C6 C8 H27 H7 CONECT C9 4 C8 C10 C11 H9 CONECT C14 4 C13 C15 C27 C8 CONECT C25 4 C10 H25 H39 H40 CONECT C26 4 C8 H42 H41 H26 CONECT C30 3 C20 H43 H30 CONECT C31 3 C32 O1 O4 CONECT C32 4 C33 C31 H45 H46 CONECT C35 4 C33 H47 H49 H48 CONECT C36 4 C33 H36 H35 H50 CONECT O1 2 C3 C31 CONECT O2 1 C28 CONECT O3 2 C28 H51 CONECT O4 1 C31 CONECT O5 2 C34 H52 CONECT O6 1 C34 CONECT C1 4 C2 C10 H53 H21 CONECT C8 4 C7 C9 C14 C26 CONECT C10 4 C5 C9 C25 C1 CONECT C11 4 C9 C12 H11 H54 CONECT C12 4 C13 C11 H55 H12 CONECT C16 4 C15 C17 H56 H16 CONECT C17 4 C18 C22 C16 C28 CONECT C28 3 O2 O3 C17 CONECT C29 4 C20 H29 H32 H44 CONECT H13 1 C13 CONECT H18 1 C18 CONECT H1 1 C15 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H4 1 C21 CONECT H2 1 C21 CONECT H8 1 C22 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H14 1 C23 CONECT H10 1 C23 CONECT H17 1 C24 CONECT H20 1 C24 CONECT H24 1 C24 CONECT H28 1 C27 CONECT H33 1 C27 CONECT H31 1 C27 CONECT H37 1 C2 CONECT H34 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H38 1 C6 CONECT H27 1 C7 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H25 1 C25 CONECT H39 1 C25 CONECT H40 1 C25 CONECT H42 1 C26 CONECT H41 1 C26 CONECT H26 1 C26 CONECT H43 1 C30 CONECT H30 1 C30 CONECT H45 1 C32 CONECT H46 1 C32 CONECT H47 1 C35 CONECT H49 1 C35 CONECT H48 1 C35 CONECT H36 1 C36 CONECT H35 1 C36 CONECT H50 1 C36 CONECT H51 1 O3 CONECT H52 1 O5 CONECT H53 1 C1 CONECT H21 1 C1 CONECT H11 1 C11 CONECT H54 1 C11 CONECT H55 1 C12 CONECT H12 1 C12 CONECT H56 1 C16 CONECT H16 1 C16 CONECT H29 1 C29 CONECT H32 1 C29 CONECT H44 1 C29 END HET 2I4 98 HETSYN 2I4 Bevirimat HETNAM 2I4 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,1 HETNAM 2 2I4 0alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid FORMUL 2I4 C36 H56 O6 RESIDUE 2I5 55 CONECT C10 3 C09 N11 H1 CONECT C13 3 C12 C14 H2 CONECT C17 3 C16 C18 H3 CONECT C24 4 C25 C33 N23 H4 CONECT C26 4 C25 C27 H5 H6 CONECT C02 3 C07 N01 N03 CONECT C04 3 N03 N05 H7 CONECT C06 3 C07 N05 N23 CONECT C07 3 C02 C06 C08 CONECT C08 3 C07 C09 N22 CONECT C09 3 C10 C08 N21 CONECT C12 3 C13 C18 N11 CONECT C14 3 C13 C16 BR15 CONECT C16 3 C17 C14 H8 CONECT C18 3 C17 C12 O19 CONECT C25 4 C24 C26 H9 H10 CONECT C27 4 C26 N28 H11 H12 CONECT C29 3 C30 N28 O32 CONECT C30 4 C29 C31 H13 H14 CONECT C31 4 C30 H15 H16 H17 CONECT C33 4 C24 N28 H18 H19 CONECT N01 3 C02 H20 H21 CONECT N03 2 C02 C04 CONECT N05 2 C04 C06 CONECT N11 3 C10 C12 N20 CONECT N20 2 N11 N21 CONECT N21 2 C09 N20 CONECT N22 2 C08 N23 CONECT N23 3 C24 C06 N22 CONECT N28 3 C27 C29 C33 CONECT O19 2 C18 H22 CONECT O32 1 C29 CONECT BR15 1 C14 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C17 CONECT H4 1 C24 CONECT H5 1 C26 CONECT H6 1 C26 CONECT H7 1 C04 CONECT H8 1 C16 CONECT H9 1 C25 CONECT H10 1 C25 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C30 CONECT H14 1 C30 CONECT H15 1 C31 CONECT H16 1 C31 CONECT H17 1 C31 CONECT H18 1 C33 CONECT H19 1 C33 CONECT H20 1 N01 CONECT H21 1 N01 CONECT H22 1 O19 END HET 2I5 55 HETNAM 2I5 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phen HETNAM 2 2I5 yl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pi HETNAM 3 2I5 peridin-1-yl]propan-1-one FORMUL 2I5 C21 H22 Br N9 O2 RESIDUE 2I6 59 CONECT C1 3 C2 C6 O CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C4 H2 CONECT C7 3 C9 N C5 CONECT C8 3 C9 N1 H3 CONECT C9 3 C7 C8 C10 CONECT C10 3 C9 C24 N2 CONECT C11 3 N3 N2 H4 CONECT C12 3 C13 C24 N3 CONECT C13 3 C12 C14 H5 CONECT C14 3 C13 C16 O1 CONECT C15 4 O1 H6 H7 H8 CONECT C16 3 C14 O2 C23 CONECT C19 4 N4 C17 H9 H10 CONECT C20 3 C21 O3 N4 CONECT C21 4 C20 C22 H11 H12 CONECT C22 4 C21 H13 H14 H15 CONECT C24 3 C10 C12 C23 CONECT O3 1 C20 CONECT N4 3 C19 C20 C18 CONECT C18 4 N4 C17 H16 H17 CONECT C17 4 C19 C18 O2 H18 CONECT O2 2 C16 C17 CONECT O1 2 C14 C15 CONECT C23 3 C16 C24 H19 CONECT N3 2 C11 C12 CONECT N2 2 C10 C11 CONECT N1 3 C8 N H20 CONECT N 2 C7 N1 CONECT C5 3 C7 C4 C6 CONECT C4 3 C3 C5 H21 CONECT C6 3 C1 C5 H22 CONECT O 2 C1 C CONECT C 4 O H23 H24 H25 CONECT H1 1 C2 CONECT H2 1 C3 CONECT H3 1 C8 CONECT H4 1 C11 CONECT H5 1 C13 CONECT H6 1 C15 CONECT H7 1 C15 CONECT H8 1 C15 CONECT H9 1 C19 CONECT H10 1 C19 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C22 CONECT H16 1 C18 CONECT H17 1 C18 CONECT H18 1 C17 CONECT H19 1 C23 CONECT H20 1 N1 CONECT H21 1 C4 CONECT H22 1 C6 CONECT H23 1 C CONECT H24 1 C CONECT H25 1 C END HET 2I6 59 HETNAM 2I6 1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4- HETNAM 2 2I6 yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one FORMUL 2I6 C25 H25 N5 O4 RESIDUE 2I7 63 CONECT N1 3 C4 C5 C7 CONECT N3 2 C18 C19 CONECT C4 4 N1 C3 H2 H3 CONECT C5 4 N1 C6 C1 H4 CONECT C6 4 C5 O4 H5 H6 CONECT C7 4 N1 C8 H7 H8 CONECT C8 3 C7 C25 C9 CONECT C10 3 C11 C23 C9 CONECT C13 3 C12 C14 H9 CONECT C15 4 C14 H10 H11 H12 CONECT C17 3 C22 C16 C18 CONECT C20 3 C21 C19 H13 CONECT C21 3 C20 N4 H14 CONECT C22 3 C17 C12 H15 CONECT C24 3 C23 C25 H16 CONECT C1 4 C5 C2 O1 H17 CONECT C11 4 C10 N2 H18 H19 CONECT C12 3 C13 C22 N2 CONECT C14 3 C13 C15 C16 CONECT C16 3 C17 C14 H20 CONECT C18 3 N3 C17 N4 CONECT C19 3 N3 C20 H21 CONECT C2 4 C1 C3 O2 H22 CONECT C23 3 C10 C24 H23 CONECT C25 3 C8 C24 H24 CONECT C3 4 C4 C2 O3 H25 CONECT C9 3 C8 C10 H26 CONECT N2 3 C11 C12 H27 CONECT N4 2 C21 C18 CONECT O1 2 C1 H28 CONECT O2 2 C2 H29 CONECT O3 2 C3 H30 CONECT O4 2 C6 H31 CONECT H2 1 C4 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C6 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C7 CONECT H9 1 C13 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C20 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C24 CONECT H17 1 C1 CONECT H18 1 C11 CONECT H19 1 C11 CONECT H20 1 C16 CONECT H21 1 C19 CONECT H22 1 C2 CONECT H23 1 C23 CONECT H24 1 C25 CONECT H25 1 C3 CONECT H26 1 C9 CONECT H27 1 N2 CONECT H28 1 O1 CONECT H29 1 O2 CONECT H30 1 O3 CONECT H31 1 O4 END HET 2I7 63 HETNAM 2I7 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyr HETNAM 2 2I7 imidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4 HETNAM 3 2I7 ,5-triol FORMUL 2I7 C25 H30 N4 O4 RESIDUE 2I8 61 CONECT CAB 3 CAC CAF H1 CONECT CAC 3 CAB CAD H2 CONECT CAD 3 CAC CAE H3 CONECT CAE 3 CAD CAG H4 CONECT CAF 3 CAB CAG CAZ CONECT CAG 3 CAE CAF NAH CONECT CAJ 4 CAL H5 H6 H7 CONECT CAL 4 CAJ CAW H8 H9 CONECT CAN 4 CAO NAA H10 H11 CONECT CAO 3 CAN CAP NAS CONECT CAP 3 CAO NAQ H12 CONECT CAT 3 CAU CBD NAQ CONECT CAU 3 CAT CBB H13 CONECT CAV 3 CBC CBD H14 CONECT CAW 3 CAL NAY OAK CONECT CAX 3 CBF NAA OAM CONECT CAZ 3 CAF CBG NAI CONECT CBA 3 CBH CBI NAY CONECT CBB 3 CAU CBC H15 CONECT CBC 3 CAV CBB H16 CONECT CBD 3 CAT CAV CBE CONECT CBE 4 CBD H17 H18 H19 CONECT CBF 3 CAX CBI CBJ CONECT CBG 3 CAZ CBH CBJ CONECT CBH 3 CBA CBG H20 CONECT CBI 3 CBA CBF H21 CONECT CBJ 3 CBF CBG H22 CONECT NAA 3 CAN CAX H23 CONECT NAH 3 CAG NAI H24 CONECT NAI 2 CAZ NAH CONECT NAQ 3 CAP CAT NAR CONECT NAR 2 NAQ NAS CONECT NAS 2 CAO NAR CONECT NAY 3 CAW CBA H25 CONECT OAK 1 CAW CONECT OAM 1 CAX CONECT H1 1 CAB CONECT H2 1 CAC CONECT H3 1 CAD CONECT H4 1 CAE CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAL CONECT H10 1 CAN CONECT H11 1 CAN CONECT H12 1 CAP CONECT H13 1 CAU CONECT H14 1 CAV CONECT H15 1 CBB CONECT H16 1 CBC CONECT H17 1 CBE CONECT H18 1 CBE CONECT H19 1 CBE CONECT H20 1 CBH CONECT H21 1 CBI CONECT H22 1 CBJ CONECT H23 1 NAA CONECT H24 1 NAH CONECT H25 1 NAY END HET 2I8 61 HETNAM 2I8 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3- HETNAM 2 2I8 triazol-4-yl]methyl]-5-(propanoylamino)benzamide FORMUL 2I8 C27 H25 N7 O2 RESIDUE 2I9 64 CONECT C10 3 C05 C09 O11 CONECT C12 3 C09 C31 C35 CONECT C13 3 C14 C18 O11 CONECT C14 3 C13 C15 H1 CONECT C15 3 C14 C16 H2 CONECT C16 3 C15 C17 O19 CONECT C17 3 C16 C18 H3 CONECT C18 3 C13 C17 H4 CONECT C20 4 C21 O19 H5 H6 CONECT C21 4 C20 N22 H7 H8 CONECT C01 3 C02 C06 H9 CONECT C02 3 C01 C03 O07 CONECT C03 3 C02 C04 H10 CONECT C04 3 C03 C05 S08 CONECT C05 3 C10 C04 C06 CONECT C06 3 C01 C05 H11 CONECT C09 3 C10 C12 S08 CONECT C23 4 C24 N22 H12 H13 CONECT C24 3 C23 C25 H14 CONECT C25 3 C24 C26 H15 CONECT C26 3 C25 N27 O28 CONECT C29 4 N27 H16 H17 H18 CONECT C30 4 N27 H19 H20 H21 CONECT C31 3 C12 C32 H22 CONECT C32 3 C31 C33 H23 CONECT C33 3 C32 C34 O36 CONECT C34 3 C33 C35 H24 CONECT C35 3 C12 C34 H25 CONECT N22 3 C21 C23 H26 CONECT N27 3 C26 C29 C30 CONECT O07 2 C02 H28 CONECT O11 2 C10 C13 CONECT O19 2 C16 C20 CONECT O28 1 C26 CONECT O36 2 C33 H29 CONECT S08 2 C04 C09 CONECT H1 1 C14 CONECT H2 1 C15 CONECT H3 1 C17 CONECT H4 1 C18 CONECT H5 1 C20 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C21 CONECT H9 1 C01 CONECT H10 1 C03 CONECT H11 1 C06 CONECT H12 1 C23 CONECT H13 1 C23 CONECT H14 1 C24 CONECT H15 1 C25 CONECT H16 1 C29 CONECT H17 1 C29 CONECT H18 1 C29 CONECT H19 1 C30 CONECT H20 1 C30 CONECT H21 1 C30 CONECT H22 1 C31 CONECT H23 1 C32 CONECT H24 1 C34 CONECT H25 1 C35 CONECT H26 1 N22 CONECT H28 1 O07 CONECT H29 1 O36 END HET 2I9 64 HETNAM 2I9 (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzo HETNAM 2 2I9 thiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethy HETNAM 3 2I9 l-but-2-enamide FORMUL 2I9 C28 H28 N2 O5 S RESIDUE 2IA 36 CONECT I 1 C2' CONECT P 4 O2P O3P O5' O1P CONECT N1 2 C2 C6 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N9 CONECT C5 3 C4 C6 N7 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 HN6 HN6A CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H8 CONECT N9 3 C4 C8 C1' CONECT C1' 4 N9 C2' O4' H1' CONECT O2P 2 P HO2P CONECT C2' 4 I C1' C3' H2' CONECT O3P 2 P HO3P CONECT C3' 4 C2' O3' C4' H3' CONECT O3' 2 C3' HO3' CONECT C4' 4 C3' O4' C5' H1 CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' H5' H5'A CONECT O5' 2 P C5' CONECT H2 1 C2 CONECT HN6 1 N6 CONECT HN6A 1 N6 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT HO2P 1 O2P CONECT H2' 1 C2' CONECT HO3P 1 O3P CONECT H3' 1 C3' CONECT HO3' 1 O3' CONECT H5' 1 C5' CONECT H5'A 1 C5' CONECT O1P 1 P CONECT H1 1 C4' END HET 2IA 36 HETNAM 2IA 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) FORMUL 2IA C10 H13 I1 N5 O6 P1 RESIDUE 2IB 15 CONECT C 4 C1 H1 H2 H3A CONECT C1 3 C C2 C6 CONECT C2 3 C1 C3 I2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT I2 1 C2 CONECT H1 1 C CONECT H2 1 C CONECT H3A 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2IB 15 HETNAM 2IB 2-IODOBENZYL GROUP FORMUL 2IB C7 H7 I1 RESIDUE 2IC 57 CONECT C2 3 C3 C9 CL1 CONECT C3 3 C2 C5 H3 CONECT C8 3 C9 C6 N11 CONECT C9 3 C2 C8 H9 CONECT C12 3 N11 N13 O56 CONECT C14 4 C15 C22 N13 C50 CONECT C15 4 C14 N18 H151 H152 CONECT N18 3 C15 C19 C36 CONECT C19 4 N18 C22 H191 H192 CONECT C22 4 C14 C19 C24 H22 CONECT C24 3 C22 C32 C25 CONECT C27 3 C25 C29 H27 CONECT C30 3 C32 C29 H30 CONECT C32 3 C24 C30 H32 CONECT C34 2 C29 N35 CONECT CL1 1 C2 CONECT C5 3 C3 C6 CL57 CONECT C6 3 C8 C5 H6 CONECT N11 3 C8 C12 C50 CONECT N13 3 C12 C14 C52 CONECT C25 3 C24 C27 H25 CONECT C29 3 C27 C30 C34 CONECT N35 1 C34 CONECT C36 4 N18 C39 H361 H362 CONECT C39 3 C36 S40 C44 CONECT S40 2 C39 C41 CONECT C41 3 S40 C43 H41 CONECT C43 3 C41 C44 C46 CONECT C44 3 C39 C43 H44 CONECT C46 3 C43 O47 O48 CONECT O47 1 C46 CONECT O48 2 C46 HO48 CONECT C50 3 C14 N11 O51 CONECT O51 1 C50 CONECT C52 4 N13 H521 H522 H523 CONECT O56 1 C12 CONECT CL57 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H22 1 C22 CONECT H27 1 C27 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H6 1 C6 CONECT H25 1 C25 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H41 1 C41 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT H521 1 C52 CONECT H522 1 C52 CONECT H523 1 C52 END HET 2IC 57 HETNAM 2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-M HETNAM 2 2IC ETHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL] HETNAM 3 2IC -3-THIOPHENECARBOXYLICACID FORMUL 2IC C26 H20 Cl2 N4 O4 S1 RESIDUE 2ID 47 CONECT OAF 2 PBC H1 CONECT PBC 4 OAF OAG OAC OAR CONECT OAG 2 PBC H2 CONECT OAC 1 PBC CONECT OAR 2 PBC CAW CONECT CAW 4 OAR CAK CBA H3 CONECT CAK 4 CAW CAX H4 H5 CONECT CBA 4 CAW CAJ CAL CAY CONECT CAJ 4 CBA OAQ H6 H7 CONECT OAQ 2 CAJ PBB CONECT PBB 4 OAQ OAD OAE OAB CONECT OAD 2 PBB H8 CONECT OAE 2 PBB H9 CONECT OAB 1 PBB CONECT CAL 4 CBA CAY H10 H11 CONECT CAY 4 CBA CAL CAX H12 CONECT CAX 4 CAK CAY N9 H13 CONECT N9 3 CAX C8 C4 CONECT C8 3 N9 N7 H14 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 I2 N1 CONECT I2 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 CAA H15 CONECT CAA 4 N6 H16 H17 H18 CONECT H1 1 OAF CONECT H2 1 OAG CONECT H3 1 CAW CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAJ CONECT H7 1 CAJ CONECT H8 1 OAD CONECT H9 1 OAE CONECT H10 1 CAL CONECT H11 1 CAL CONECT H12 1 CAY CONECT H13 1 CAX CONECT H14 1 C8 CONECT H15 1 N6 CONECT H16 1 CAA CONECT H17 1 CAA CONECT H18 1 CAA END HET 2ID 47 HETNAM 2ID [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl] HETNAM 2 2ID -2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrog HETNAM 3 2ID en phosphate FORMUL 2ID C13 H18 I1 N5 O8 P2 RESIDUE 2IE 60 CONECT C2 3 C3 N1 O7 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 O9 N10 CONECT C11 3 C12 C16 O7 CONECT C12 3 C11 C13 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H3 CONECT C16 3 C11 C15 H4 CONECT O17 2 C14 C18 CONECT C19 3 C20 C18 H5 CONECT C20 3 C19 C21 H6 CONECT C21 3 C20 C22 H7 CONECT C22 3 C21 C23 H8 CONECT C24 4 C5 C25 C29 H9 CONECT N26 3 C27 C30 C25 CONECT C27 4 N26 C28 H10 H11 CONECT C30 3 N26 C32 O31 CONECT C32 4 C30 C33 H12 H13 CONECT C33 4 C32 H14 H15 H16 CONECT N1 2 C2 C6 CONECT C4 3 C3 C5 H17 CONECT C5 3 C24 C4 C6 CONECT C6 3 N1 C5 H18 CONECT O7 2 C2 C11 CONECT O9 1 C8 CONECT N10 3 C8 H19 H20 CONECT C18 3 O17 C19 C23 CONECT C23 3 C22 C18 H21 CONECT C25 4 C24 N26 H22 H23 CONECT C28 4 C27 C29 H24 H25 CONECT C29 4 C24 C28 H26 H27 CONECT O31 1 C30 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C16 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C32 CONECT H14 1 C33 CONECT H15 1 C33 CONECT H17 1 C4 CONECT H18 1 C6 CONECT H19 1 N10 CONECT H20 1 N10 CONECT H21 1 C23 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C28 CONECT H25 1 C28 CONECT H26 1 C29 CONECT H27 1 C29 CONECT H13 1 C32 CONECT H16 1 C33 END HET 2IE 60 HETNAM 2IE 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin- HETNAM 2 2IE 3-yl]pyridine-3-carboxamide FORMUL 2IE C26 H27 N3 O4 RESIDUE 2IF 138 CONECT C1 3 C6 C2 H1 CONECT C3 3 C4 C2 H2 CONECT C4 3 C3 C5 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 N8 O68 CONECT C10 4 C11 C9 H5 H6 CONECT C11 4 C10 C12 H7 H8 CONECT C12 3 C11 N13 O70 CONECT C14 4 C15 C131 H9 H10 CONECT C15 4 C14 N16 C75 H11 CONECT BR1 1 C30 CONECT C30 3 BR1 C29 C31 CONECT C29 3 C30 C28 H12 CONECT C28 3 C29 BR2 C27 CONECT BR2 1 C28 CONECT C27 3 C28 C26 H13 CONECT C31 3 C30 C26 H14 CONECT C26 3 C27 C31 C25 CONECT C25 4 C26 O24 H15 H16 CONECT O24 2 C25 C21 CONECT C21 3 O24 C20 C22 CONECT C20 3 C21 C19 H17 CONECT C19 3 C20 C18 H18 CONECT C22 3 C21 C23 H19 CONECT C23 3 C22 C18 H20 CONECT C18 3 C19 C23 S17 CONECT S17 4 C18 O65 O66 N16 CONECT O65 1 S17 CONECT O66 1 S17 CONECT N16 3 C15 S17 H21 CONECT C75 3 C15 O78 N76 CONECT O78 1 C75 CONECT N76 3 C75 O77 H22 CONECT O77 2 N76 H23 CONECT C131 4 C14 C132 H24 H25 CONECT C132 4 C131 N13 H26 H27 CONECT N13 3 C12 C132 H28 CONECT O70 1 C12 CONECT C9 4 C10 N8 H29 H30 CONECT N8 3 C7 C9 H31 CONECT O68 1 C7 CONECT C2 3 C1 C3 C34 CONECT C34 3 C2 O67 N35 CONECT O67 1 C34 CONECT N35 3 C34 C36 H32 CONECT C36 4 N35 C37 H33 H34 CONECT C37 4 C36 C38 H35 H36 CONECT C38 4 C37 C39 H37 H38 CONECT C39 3 C38 O69 N40 CONECT O69 1 C39 CONECT N40 3 C39 C41 H39 CONECT C41 4 N40 C42 H40 H41 CONECT C42 4 C41 C43 H42 H43 CONECT C43 4 C42 C44 H44 H45 CONECT C44 4 C43 C71 N45 H46 CONECT C71 3 C44 O74 N72 CONECT O74 1 C71 CONECT N72 3 C71 O73 H47 CONECT O73 2 N72 H48 CONECT N45 3 C44 S46 H49 CONECT S46 4 N45 O63 O64 C47 CONECT O63 1 S46 CONECT O64 1 S46 CONECT C47 3 S46 C52 C48 CONECT C52 3 C47 C51 H50 CONECT C51 3 C52 C50 H51 CONECT C48 3 C47 C49 H52 CONECT C49 3 C48 C50 H53 CONECT C50 3 C51 C49 O53 CONECT O53 2 C50 C54 CONECT C54 4 O53 C55 H54 H55 CONECT C55 3 C54 C56 C60 CONECT C56 3 C55 C57 H56 CONECT C57 3 C56 BR3 C58 CONECT BR3 1 C57 CONECT C60 3 C55 C59 H57 CONECT C59 3 C60 BR4 C58 CONECT BR4 1 C59 CONECT C58 3 C57 C59 H58 CONECT H1 1 C1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C5 CONECT H5 1 C10 CONECT H6 1 C10 CONECT H7 1 C11 CONECT H8 1 C11 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C15 CONECT H12 1 C29 CONECT H13 1 C27 CONECT H14 1 C31 CONECT H15 1 C25 CONECT H16 1 C25 CONECT H17 1 C20 CONECT H18 1 C19 CONECT H19 1 C22 CONECT H20 1 C23 CONECT H21 1 N16 CONECT H22 1 N76 CONECT H23 1 O77 CONECT H24 1 C131 CONECT H25 1 C131 CONECT H26 1 C132 CONECT H27 1 C132 CONECT H28 1 N13 CONECT H29 1 C9 CONECT H30 1 C9 CONECT H31 1 N8 CONECT H32 1 N35 CONECT H33 1 C36 CONECT H34 1 C36 CONECT H35 1 C37 CONECT H36 1 C37 CONECT H37 1 C38 CONECT H38 1 C38 CONECT H39 1 N40 CONECT H40 1 C41 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H43 1 C42 CONECT H44 1 C43 CONECT H45 1 C43 CONECT H46 1 C44 CONECT H47 1 N72 CONECT H48 1 O73 CONECT H49 1 N45 CONECT H50 1 C52 CONECT H51 1 C51 CONECT H52 1 C48 CONECT H53 1 C49 CONECT H54 1 C54 CONECT H55 1 C54 CONECT H56 1 C56 CONECT H57 1 C60 CONECT H58 1 C58 END HET 2IF 138 HETNAM 2IF ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)ph HETNAM 2 2IF enyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5- HETNAM 3 2IF oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benze HETNAM 4 2IF ne-1,3-dicarboxamide FORMUL 2IF C52 H58 Br4 N8 O14 S2 RESIDUE 2IG 53 CONECT C1 3 N1 C4 N3 CONECT N1 2 C1 C2 CONECT C2 3 N1 N2 N4 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 HN31 HN32 CONECT N4 3 C2 HN41 HN42 CONECT C5 4 C3 C6 H51 H52 CONECT C6 4 C5 H61 H62 H63 CONECT C7 3 C8 C12 H7 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C10 C19 CONECT C10 3 C9 C11 N5 CONECT C11 3 C10 C12 H11 CONECT C12 3 C4 C7 C11 CONECT N5 3 C10 C13 C18 CONECT C13 4 N5 C14 H131 H132 CONECT C14 4 C13 C15 H141 H142 CONECT C15 4 C14 O1 H151 H152 CONECT O1 2 C15 C16 CONECT C16 4 O1 H161 H162 H163 CONECT C17 3 C18 C22 H17 CONECT C18 3 N5 C17 C19 CONECT C19 3 C9 C18 C20 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C17 C21 H22 CONECT HN31 1 N3 CONECT HN32 1 N3 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT H63 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H131 1 C13 CONECT H132 1 C13 CONECT H141 1 C14 CONECT H142 1 C14 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H163 1 C16 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 END HET 2IG 53 HETNAM 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMID HETNAM 2 2IG INE-2,4-DIAMINE FORMUL 2IG C22 H25 N5 O1 RESIDUE 2IH 34 CONECT C1 3 C5 N2 H1 CONECT C5 3 C1 N4 H5 CONECT N4 2 C5 C3 CONECT C3 3 N4 N2 H3 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 C7 H6C1 H6C2 CONECT C7 4 C6 C8 H7C1 H7C2 CONECT C8 4 C7 C9 H8C1 H8C2 CONECT C9 4 C8 C10 H9C1 H9C2 CONECT C10 4 C9 C11 H101 H102 CONECT C11 4 C10 N12 H111 H112 CONECT N12 3 C11 C16 C13 CONECT C16 3 N12 N15 H16 CONECT C13 3 N12 C14 H13 CONECT C14 3 C13 N15 H14 CONECT N15 2 C16 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H7C1 1 C7 CONECT H7C2 1 C7 CONECT H8C1 1 C8 CONECT H8C2 1 C8 CONECT H9C1 1 C9 CONECT H9C2 1 C9 CONECT H101 1 C10 CONECT H102 1 C10 CONECT H111 1 C11 CONECT H112 1 C11 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H14 1 C14 END HET 2IH 34 HETSYN 2IH 1,6-DI(IMIDAZOL-1-YL)HEXANE HETNAM 2IH 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE) FORMUL 2IH C12 H18 N4 RESIDUE 2II 70 CONECT C1 4 C2 N H1 H2 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 H3 CONECT C7 3 C2 C8 C6 CONECT C8 3 C7 O N CONECT C9 4 O1 C4 H4 H5 CONECT C10 3 C11 C15 O1 CONECT C11 3 C10 C12 H6 CONECT C12 3 C11 C13 H7 CONECT C13 3 C12 C14 H8 CONECT C14 3 C13 C15 C16 CONECT C15 3 C10 C14 H9 CONECT C16 3 C14 C17 N2 CONECT C19 4 C20 C22 N1 H10 CONECT C20 4 C19 C21 H11 H12 CONECT C21 4 C20 N3 H13 H14 CONECT C22 4 C19 N3 H15 H16 CONECT C24 4 C23 C25 H17 H18 CONECT C27 3 C26 C28 H19 CONECT C30 3 C26 C29 H20 CONECT O2 1 C23 CONECT C23 3 C24 O2 N3 CONECT C25 4 C24 H21 H22 H23 CONECT N3 3 C21 C22 C23 CONECT N1 3 C19 C18 N2 CONECT C18 3 N1 C17 H24 CONECT C17 3 C16 C18 C26 CONECT C26 3 C27 C30 C17 CONECT C29 3 C30 N4 H25 CONECT N4 2 C29 C28 CONECT C28 3 C27 N4 H26 CONECT N2 2 C16 N1 CONECT O1 2 C9 C10 CONECT C4 3 C3 C9 C5 CONECT C5 3 C4 C6 H27 CONECT C6 3 C7 C5 H28 CONECT O 1 C8 CONECT N 3 C1 C8 C CONECT C 4 N H29 H30 H31 CONECT H1 1 C1 CONECT H2 1 C1 CONECT H3 1 C3 CONECT H4 1 C9 CONECT H5 1 C9 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C13 CONECT H9 1 C15 CONECT H10 1 C19 CONECT H11 1 C20 CONECT H12 1 C20 CONECT H13 1 C21 CONECT H14 1 C21 CONECT H15 1 C22 CONECT H16 1 C22 CONECT H17 1 C24 CONECT H18 1 C24 CONECT H19 1 C27 CONECT H20 1 C30 CONECT H21 1 C25 CONECT H22 1 C25 CONECT H23 1 C25 CONECT H24 1 C18 CONECT H25 1 C29 CONECT H26 1 C28 CONECT H27 1 C5 CONECT H28 1 C6 CONECT H29 1 C CONECT H30 1 C CONECT H31 1 C END HET 2II 70 HETNAM 2II 2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]- HETNAM 2 2II 4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoin HETNAM 3 2II dol-1-one FORMUL 2II C31 H31 N5 O3 RESIDUE 2IJ 55 CONECT C2 3 C3 N1 O7 CONECT C3 3 C2 C8 C4 CONECT C8 3 C3 O9 N10 CONECT C11 3 C12 C16 O7 CONECT C12 3 C11 C13 H1 CONECT C13 3 C12 C14 H2 CONECT C14 3 C13 C15 O17 CONECT C15 3 C14 C16 H3 CONECT C16 3 C11 C15 H4 CONECT O17 2 C14 C18 CONECT C19 3 C20 C18 H5 CONECT C20 3 C19 C21 H6 CONECT C21 3 C20 C22 H7 CONECT C22 3 C21 C23 H8 CONECT C24 4 C5 C25 C29 H9 CONECT C27 4 C26 N28 H10 H11 CONECT C30 3 N28 N31 H12 CONECT N1 2 C2 C6 CONECT C4 3 C3 C5 H13 CONECT C5 3 C24 C4 C6 CONECT C6 3 N1 C5 H14 CONECT O7 2 C2 C11 CONECT O9 1 C8 CONECT N10 3 C8 H15 H16 CONECT C18 3 O17 C19 C23 CONECT C23 3 C22 C18 H17 CONECT C25 4 C24 C26 H18 H19 CONECT C26 4 C27 C25 H20 H21 CONECT N28 3 C27 C30 C29 CONECT C29 4 C24 N28 H22 H23 CONECT N31 2 C30 H24 CONECT H1 1 C12 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C16 CONECT H5 1 C19 CONECT H6 1 C20 CONECT H7 1 C21 CONECT H8 1 C22 CONECT H9 1 C24 CONECT H10 1 C27 CONECT H11 1 C27 CONECT H12 1 C30 CONECT H13 1 C4 CONECT H14 1 C6 CONECT H15 1 N10 CONECT H16 1 N10 CONECT H17 1 C23 CONECT H18 1 C25 CONECT H19 1 C25 CONECT H20 1 C26 CONECT H21 1 C26 CONECT H22 1 C29 CONECT H23 1 C29 CONECT H24 1 N31 END HET 2IJ 55 HETNAM 2IJ 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxy HETNAM 2 2IJ phenoxy)pyridine-3-carboxamide FORMUL 2IJ C24 H24 N4 O3 RESIDUE 2IK 54 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 C19 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C29 CONECT N11 2 C12 C16 CONECT C12 3 N11 N12 C13 CONECT N12 3 C12 H121 H122 CONECT C13 3 C12 C14 H13 CONECT C29 4 C6 C28 N29 H29 CONECT C14 3 C13 C15 C17 CONECT C15 3 C14 C16 H15 CONECT C16 3 N11 C15 C18 CONECT C17 4 C14 H171 H172 H173 CONECT C18 4 C16 C19 H181 H182 CONECT C19 4 C2 C18 H191 H192 CONECT N21 2 C22 C26 CONECT C22 3 N21 N22 C23 CONECT N22 3 C22 H221 H222 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 C27 CONECT C25 3 C24 C26 H25 CONECT C26 3 N21 C25 C28 CONECT C27 4 C24 H271 H272 H273 CONECT C28 4 C29 C26 H281 H282 CONECT N29 3 C29 H291 H292 CONECT H221 1 N22 CONECT H222 1 N22 CONECT H23 1 C23 CONECT H271 1 C27 CONECT H272 1 C27 CONECT H273 1 C27 CONECT H25 1 C25 CONECT H281 1 C28 CONECT H282 1 C28 CONECT H29 1 C29 CONECT H291 1 N29 CONECT H292 1 N29 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H191 1 C19 CONECT H192 1 C19 CONECT H181 1 C18 CONECT H182 1 C18 CONECT H15 1 C15 CONECT H121 1 N12 CONECT H122 1 N12 CONECT H13 1 C13 CONECT H171 1 C17 CONECT H172 1 C17 CONECT H173 1 C17 END HET 2IK 54 HETNAM 2IK 6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)e HETNAM 2 2IK thyl]phenyl}ethyl]-4-methylpyridin-2-amine FORMUL 2IK C22 H27 N5 RESIDUE 2IL 80 CONECT C1 3 O1 C2 O2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 C3 H2 H2A CONECT O2 1 C1 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 C15 CONECT C4 4 C3 C5 H4 H4A CONECT O4 1 C15 CONECT C5 4 C4 C6 H5 H5A CONECT C6 4 C5 C7 H6 H6A CONECT C7 4 C6 C8 H7 H7A CONECT C8 4 C7 C9 H8 H8A CONECT C9 4 C8 C10 H9 H9A CONECT C10 4 C9 C11 H10 H10A CONECT C11 4 C10 C12 H11 H11A CONECT C12 4 C11 C13 H12 H12A CONECT C13 4 C12 C14 H13 H13A CONECT C14 4 C13 H14 H14A H14B CONECT C15 3 O3 O4 C16 CONECT C16 4 C15 C17 H16 H16A CONECT C17 4 C16 C18 H17 H17A CONECT C18 4 C17 C19 H18 H18A CONECT C19 4 C18 C20 H19 H19A CONECT C20 4 C19 C21 H20 H20A CONECT C21 4 C20 C22 H21 H21A CONECT C22 4 C21 C23 H22 H22A CONECT C23 4 C22 C24 H23 H23A CONECT C24 4 C23 C25 H24 H24A CONECT C25 4 C24 C26 H25 H25A CONECT C26 4 C25 H26 H26A H26B CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H4A 1 C4 CONECT H5 1 C5 CONECT H5A 1 C5 CONECT H6 1 C6 CONECT H6A 1 C6 CONECT H7 1 C7 CONECT H7A 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H9A 1 C9 CONECT H10 1 C10 CONECT H10A 1 C10 CONECT H11 1 C11 CONECT H11A 1 C11 CONECT H12 1 C12 CONECT H12A 1 C12 CONECT H13 1 C13 CONECT H13A 1 C13 CONECT H14 1 C14 CONECT H14A 1 C14 CONECT H14B 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H18 1 C18 CONECT H18A 1 C18 CONECT H19 1 C19 CONECT H19A 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H21 1 C21 CONECT H21A 1 C21 CONECT H22 1 C22 CONECT H22A 1 C22 CONECT H23 1 C23 CONECT H23A 1 C23 CONECT H24 1 C24 CONECT H24A 1 C24 CONECT H25 1 C25 CONECT H25A 1 C25 CONECT H26 1 C26 CONECT H26A 1 C26 CONECT H26B 1 C26 END HET 2IL 80 HETNAM 2IL (3R)-3-(dodecanoyloxy)tetradecanoic acid FORMUL 2IL C26 H50 O4 RESIDUE 2IM 17 CONECT N2 2 C1 HN2 CONECT C1 3 N2 N1 C2 CONECT N1 3 C1 C4 HN1 CONECT C4 4 N1 C5 H41 H42 CONECT C5 4 C4 C3 H51 H52 CONECT C3 4 C5 C2 H31 H32 CONECT C2 4 C1 C3 H21 H22 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT H41 1 C4 CONECT H42 1 C4 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H31 1 C3 CONECT H32 1 C3 CONECT H21 1 C2 CONECT H22 1 C2 END HET 2IM 17 HETNAM 2IM PIPERIDIN-2-IMINE FORMUL 2IM C5 H10 N2 RESIDUE 2IN 56 CONECT N4 3 C18 HN41 HN42 CONECT N5 2 C18 HN5 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C13 C15 CONECT C13 3 C14 C12 H13 CONECT C12 3 C13 C17 H12 CONECT C17 3 C12 C16 C11 CONECT C16 3 C17 C15 H16 CONECT C15 3 C14 C16 H15 CONECT C11 4 C17 N3 H111 H112 CONECT N3 3 C11 C10 HN3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 H81 H82 CONECT N2 3 C8 C7 HN2 CONECT C7 3 N2 O4 C5 CONECT O4 1 C7 CONECT C5 4 C7 C6 N1 H5 CONECT C6 4 C5 O3 H61 H62 CONECT O3 2 C6 HO3 CONECT N1 3 C5 S1 HN1 CONECT S1 4 N1 O2 O1 C1 CONECT O2 1 S1 CONECT O1 1 S1 CONECT C1 4 S1 C4 H11 H12A CONECT C4 3 C1 C3 C19 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C21 H2 CONECT C21 3 C2 C20 H21 CONECT C20 3 C21 C19 H20 CONECT C19 3 C4 C20 H19 CONECT HN41 1 N4 CONECT HN42 1 N4 CONECT HN5 1 N5 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H111 1 C11 CONECT H112 1 C11 CONECT HN3 1 N3 CONECT H81 1 C8 CONECT H82 1 C8 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT H11 1 C1 CONECT H12A 1 C1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 2IN 56 HETNAM 2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BEN HETNAM 2 2IN ZYL}GLYCINAMIDE FORMUL 2IN C20 H25 N5 O5 S1 RESIDUE 2IO 38 CONECT C1 4 C2 H3 H2 H1 CONECT C10 4 C9 H17 H16 H18 CONECT C11 4 C9 H19 H20 H21 CONECT C12 3 C5 N2 O2 CONECT C2 4 C1 C3 C4 H4 CONECT C3 4 C2 H6 H5 H7 CONECT C4 4 C2 C5 H9 H8 CONECT C5 4 C12 C4 N1 H10 CONECT C6 3 C7 N1 O1 CONECT C7 4 C6 C8 N2 H12 CONECT C8 4 C7 C9 H14 H13 CONECT C9 4 C10 C11 C8 H15 CONECT N1 3 C5 C6 H11 CONECT N2 3 C12 C7 H22 CONECT O1 1 C6 CONECT O2 1 C12 CONECT H3 1 C1 CONECT H2 1 C1 CONECT H1 1 C1 CONECT H17 1 C10 CONECT H16 1 C10 CONECT H18 1 C10 CONECT H19 1 C11 CONECT H20 1 C11 CONECT H21 1 C11 CONECT H4 1 C2 CONECT H6 1 C3 CONECT H5 1 C3 CONECT H7 1 C3 CONECT H9 1 C4 CONECT H8 1 C4 CONECT H10 1 C5 CONECT H12 1 C7 CONECT H14 1 C8 CONECT H13 1 C8 CONECT H15 1 C9 CONECT H11 1 N1 CONECT H22 1 N2 END HET 2IO 38 HETSYN 2IO cyclo(L-Leu-L-Leu); Leucinimid; 2,5-Piperazinedione, 3, HETSYN 2 2IO 6-bis(2-methylpropyl); 137006 HETNAM 2IO (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione FORMUL 2IO C12 H22 N2 O2 RESIDUE 2IP 34 CONECT C1 4 C2 C6 O1 H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C1 C5 O6 H6 CONECT O1 2 C1 P1 CONECT O2 2 C2 HO2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 P4 CONECT O5 2 C5 HO5 CONECT O6 2 C6 HO6 CONECT P4 4 O4 O41 O42 O43 CONECT O41 1 P4 CONECT O42 2 P4 HO42 CONECT O43 2 P4 HO43 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 HO12 CONECT O13 2 P1 HO13 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO5 1 O5 CONECT HO6 1 O6 CONECT HO42 1 O42 CONECT HO43 1 O43 CONECT HO12 1 O12 CONECT HO13 1 O13 END HET 2IP 34 HETNAM 2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE FORMUL 2IP C6 H14 O12 P2 RESIDUE 2IQ 28 CONECT O 1 C CONECT C 3 O C1 OXT CONECT C1 4 C N H1 H4 CONECT N 3 C1 CG H CONECT CG 4 N CD H5 H6 CONECT CD 4 CG CE H7 H8 CONECT CE 4 CD CZ H9 H10 CONECT CZ 4 CE CH H11 H12 CONECT CH 4 CZ CT H13 H14 CONECT CT 4 CH H15 H16 H17 CONECT OXT 2 C HXT CONECT H1 1 C1 CONECT H4 1 C1 CONECT H 1 N CONECT H5 1 CG CONECT H6 1 CG CONECT H7 1 CD CONECT H8 1 CD CONECT H9 1 CE CONECT H10 1 CE CONECT H11 1 CZ CONECT H12 1 CZ CONECT H13 1 CH CONECT H14 1 CH CONECT H15 1 CT CONECT H16 1 CT CONECT H17 1 CT CONECT HXT 1 OXT END HET 2IQ 28 HETNAM 2IQ 2-(hexylamino)ethanoic acid FORMUL 2IQ C8 H17 N O2 RESIDUE 2IR 79 CONECT C11 3 N12 N41 O10 CONECT C13 3 C14 C39 N12 CONECT C14 3 C13 C15 N28 CONECT C01 4 C02 H011 H012 H013 CONECT C02 4 C01 C03 C04 H021 CONECT C03 4 C02 H033 H031 H032 CONECT C04 3 C02 C05 C42 CONECT C05 3 C04 C06 H051 CONECT C06 3 C05 C07 H061 CONECT C07 3 C06 C08 C09 CONECT C08 4 C07 H081 H082 H083 CONECT C09 3 C07 C42 O10 CONECT C15 3 C14 C16 N26 CONECT C16 3 C15 C17 C25 CONECT C17 3 C16 C18 H171 CONECT C18 3 C17 C19 H181 CONECT C19 3 C18 C20 C24 CONECT C20 4 C19 F21 F22 F23 CONECT C24 3 C19 C25 H241 CONECT C25 3 C16 C24 H251 CONECT C27 3 N26 N28 H271 CONECT C29 4 C30 C38 N28 H291 CONECT C30 4 C29 N31 H301 H302 CONECT C32 4 C33 N31 H322 H321 CONECT C33 4 C32 N34 H332 H331 CONECT C35 4 N34 H351 H353 H352 CONECT C36 4 N34 H363 H361 H362 CONECT C37 4 C38 N31 H372 H371 CONECT C38 4 C29 C37 H382 H381 CONECT C39 3 C13 C40 H391 CONECT C40 3 C39 N41 H401 CONECT C42 3 C04 C09 H421 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT N12 2 C11 C13 CONECT N26 2 C15 C27 CONECT N28 3 C14 C27 C29 CONECT N31 3 C30 C32 C37 CONECT N34 3 C33 C35 C36 CONECT N41 2 C11 C40 CONECT O10 2 C11 C09 CONECT H011 1 C01 CONECT H012 1 C01 CONECT H013 1 C01 CONECT H021 1 C02 CONECT H033 1 C03 CONECT H031 1 C03 CONECT H032 1 C03 CONECT H051 1 C05 CONECT H061 1 C06 CONECT H081 1 C08 CONECT H082 1 C08 CONECT H083 1 C08 CONECT H171 1 C17 CONECT H181 1 C18 CONECT H241 1 C24 CONECT H251 1 C25 CONECT H271 1 C27 CONECT H291 1 C29 CONECT H301 1 C30 CONECT H302 1 C30 CONECT H322 1 C32 CONECT H321 1 C32 CONECT H332 1 C33 CONECT H331 1 C33 CONECT H351 1 C35 CONECT H353 1 C35 CONECT H352 1 C35 CONECT H363 1 C36 CONECT H361 1 C36 CONECT H362 1 C36 CONECT H372 1 C37 CONECT H371 1 C37 CONECT H382 1 C38 CONECT H381 1 C38 CONECT H391 1 C39 CONECT H401 1 C40 CONECT H421 1 C42 END HET 2IR 79 HETNAM 2IR N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)p HETNAM 2 2IR henoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H HETNAM 3 2IR -imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine FORMUL 2IR C32 H37 F3 N6 O1 RESIDUE 2IT 17 CONECT OAC 2 CAJ H1 CONECT CAJ 3 OAC OAE CAI CONECT OAE 1 CAJ CONECT CAI 3 CAJ NAA CAG CONECT NAA 2 CAI H3 CONECT CAG 4 CAI CAF H6 H7 CONECT CAF 4 CAG CAH H8 H9 CONECT CAH 3 CAF OAB OAD CONECT OAB 2 CAH H10 CONECT OAD 1 CAH CONECT H1 1 OAC CONECT H3 1 NAA CONECT H6 1 CAG CONECT H7 1 CAG CONECT H8 1 CAF CONECT H9 1 CAF CONECT H10 1 OAB END HET 2IT 17 HETNAM 2IT (2Z)-2-iminopentanedioic acid FORMUL 2IT C5 H7 N1 O4 RESIDUE 2IU 56 CONECT C10 3 C11 C9 H1 CONECT C13 3 C12 C14 H2 CONECT C15 3 C14 C16 H3 CONECT C12 3 C13 C11 O14 CONECT C14 3 C13 C15 H4 CONECT C16 3 C15 C11 H5 CONECT N 3 C2 C5 C8 CONECT C 4 O C1 C3 H6 CONECT O 2 C H7 CONECT C1 4 C C2 H8 H9 CONECT C11 3 C10 C12 C16 CONECT C2 4 N C1 O1 H10 CONECT C3 4 C C4 O1 H11 CONECT C4 4 C3 O2 H12 H13 CONECT C5 3 N C6 H14 CONECT C6 3 C5 C7 C9 CONECT C7 3 C6 N1 O12 CONECT C8 3 N N1 O13 CONECT C9 3 C10 C6 O14 CONECT N1 3 C7 C8 H15 CONECT O1 2 C2 C3 CONECT O10 2 P2 H16 CONECT O11 1 P2 CONECT O12 1 C7 CONECT O13 1 C8 CONECT O14 2 C12 C9 CONECT O2 2 C4 P CONECT O3 1 P CONECT O4 2 P H17 CONECT O5 2 P P1 CONECT O6 1 P1 CONECT O7 2 P1 H18 CONECT O8 2 P1 P2 CONECT O9 2 P2 H19 CONECT P 4 O2 O3 O4 O5 CONECT P1 4 O5 O6 O7 O8 CONECT P2 4 O10 O11 O8 O9 CONECT H1 1 C10 CONECT H2 1 C13 CONECT H3 1 C15 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C CONECT H7 1 O CONECT H8 1 C1 CONECT H9 1 C1 CONECT H10 1 C2 CONECT H11 1 C3 CONECT H12 1 C4 CONECT H13 1 C4 CONECT H14 1 C5 CONECT H15 1 N1 CONECT H16 1 O10 CONECT H17 1 O4 CONECT H18 1 O7 CONECT H19 1 O9 END HET 2IU 56 HETSYN 2IU BFdUTP HETNAM 2IU [[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanyli HETNAM 2 2IU dene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxi HETNAM 3 2IU danyl-phosphoryl] phosphono hydrogen phosphate FORMUL 2IU C17 H19 N2 O15 P3 RESIDUE 2IV 38 CONECT C10 4 C11 C02 N09 H1 CONECT C11 4 C10 C12 H2 H3 CONECT C12 3 C11 C13 C21 CONECT C13 3 C12 N14 H4 CONECT C02 3 C10 N03 O01 CONECT C04 4 C05 C08 N03 H5 CONECT C05 4 C04 C06 H6 H7 CONECT C06 4 C05 C07 H8 H9 CONECT C07 4 C06 N03 H10 H11 CONECT C08 3 C04 N09 O22 CONECT C15 3 C16 C21 N14 CONECT C16 3 C15 C17 H13 CONECT C17 3 C16 C18 H14 CONECT C18 3 C17 C19 H15 CONECT C19 3 C18 C21 F20 CONECT C21 3 C12 C15 C19 CONECT F20 1 C19 CONECT N03 3 C02 C04 C07 CONECT N09 3 C10 C08 H17 CONECT N14 3 C13 C15 H18 CONECT O01 1 C02 CONECT O22 1 C08 CONECT H1 1 C10 CONECT H2 1 C11 CONECT H3 1 C11 CONECT H4 1 C13 CONECT H5 1 C04 CONECT H6 1 C05 CONECT H7 1 C05 CONECT H8 1 C06 CONECT H9 1 C06 CONECT H10 1 C07 CONECT H11 1 C07 CONECT H13 1 C16 CONECT H14 1 C17 CONECT H15 1 C18 CONECT H17 1 N09 CONECT H18 1 N14 END HET 2IV 38 HETNAM 2IV (3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)meth HETNAM 2 2IV yl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4 HETNAM 3 2IV -dione FORMUL 2IV C16 H16 F N3 O2 RESIDUE 2IW 53 CONECT C1 4 C2 C3 C4 H1 CONECT N1 3 C4 C5 C23 CONECT O1 1 C4 CONECT C2 4 C1 C7 C8 H2 CONECT N2 2 C15 C16 CONECT O2 1 C5 CONECT C3 4 C1 C5 C6 H3 CONECT N3 3 C10 C11 HN3 CONECT O3 1 C11 CONECT C4 3 C1 N1 O1 CONECT C5 3 N1 O2 C3 CONECT C6 4 C3 C8 C9 H6 CONECT C7 3 C2 C9 H7 CONECT C8 4 C2 C6 H8 H8A CONECT C9 3 C6 C7 H9 CONECT C10 3 N3 C15 C19 CONECT C11 3 N3 O3 C26 CONECT C12 3 C13 C16 H12 CONECT C13 3 C12 C14 C20 CONECT C14 3 C13 C15 C17 CONECT C15 3 N2 C10 C14 CONECT C16 3 N2 C12 H16 CONECT C17 3 C14 C18 H17 CONECT C18 3 C17 C19 H18 CONECT C19 3 C10 C18 H19 CONECT C20 4 C13 H20 H20A H20B CONECT C21 3 C22 C26 H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 N1 C22 C24 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C11 C21 C25 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN3 1 N3 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H8A 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H20A 1 C20 CONECT H20B 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H24 1 C24 CONECT H25 1 C25 END HET 2IW 53 HETSYN 2IW IWR-2 HETNAM 2IW 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H HETNAM 2 2IW -4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)ben HETNAM 3 2IW zamide FORMUL 2IW C26 H21 N3 O3 RESIDUE 2IX 82 CONECT C10 3 C04 C09 C11 CONECT N12 2 C13 C11 CONECT C13 3 N12 N14 N37 CONECT C15 4 C16 N14 H151 H152 CONECT C21 4 N20 H212 H213 H211 CONECT C22 3 C23 N20 O33 CONECT C24 4 C23 C25 H242 H241 CONECT C28 3 C27 C29 H281 CONECT C02 3 N01 N03 N08 CONECT C04 3 C10 C05 N03 CONECT C05 4 C04 F06 F07 H051 CONECT C09 3 C10 N08 H091 CONECT C11 3 C10 N12 N45 CONECT C16 4 C15 N17 H161 H162 CONECT C18 3 C19 N17 O34 CONECT C19 4 C18 N20 H192 H191 CONECT C23 4 C22 C24 C32 H231 CONECT C25 4 C24 N26 H252 H251 CONECT C27 3 C28 N26 O30 CONECT C29 3 C28 H292 H291 CONECT C31 4 C32 N26 H311 H312 CONECT C32 4 C23 C31 H321 H322 CONECT C35 4 C36 N17 H352 H351 CONECT C36 4 C35 N14 H362 H361 CONECT C38 3 N37 N39 N45 CONECT C40 4 C41 N39 H401 H402 CONECT C41 4 C40 O42 H411 H412 CONECT C43 4 C44 O42 H431 H432 CONECT C44 4 C43 N39 H441 H442 CONECT F06 1 C05 CONECT F07 1 C05 CONECT N01 3 C02 H012 H011 CONECT N03 2 C02 C04 CONECT N08 2 C02 C09 CONECT N14 3 C13 C15 C36 CONECT N17 3 C16 C18 C35 CONECT N20 3 C21 C22 C19 CONECT N26 3 C25 C27 C31 CONECT N37 2 C13 C38 CONECT N39 3 C38 C40 C44 CONECT N45 2 C11 C38 CONECT O30 1 C27 CONECT O33 1 C22 CONECT O34 1 C18 CONECT O42 2 C41 C43 CONECT H151 1 C15 CONECT H152 1 C15 CONECT H212 1 C21 CONECT H213 1 C21 CONECT H211 1 C21 CONECT H242 1 C24 CONECT H241 1 C24 CONECT H281 1 C28 CONECT H051 1 C05 CONECT H091 1 C09 CONECT H161 1 C16 CONECT H162 1 C16 CONECT H192 1 C19 CONECT H191 1 C19 CONECT H231 1 C23 CONECT H252 1 C25 CONECT H251 1 C25 CONECT H292 1 C29 CONECT H291 1 C29 CONECT H311 1 C31 CONECT H312 1 C31 CONECT H321 1 C32 CONECT H322 1 C32 CONECT H352 1 C35 CONECT H351 1 C35 CONECT H362 1 C36 CONECT H361 1 C36 CONECT H401 1 C40 CONECT H402 1 C40 CONECT H411 1 C41 CONECT H412 1 C41 CONECT H431 1 C43 CONECT H432 1 C43 CONECT H441 1 C44 CONECT H442 1 C44 CONECT H012 1 N01 CONECT H011 1 N01 END HET 2IX 82 HETNAM 2IX N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6 HETNAM 2 2IX -(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2- HETNAM 3 2IX oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxa HETNAM 4 2IX mide FORMUL 2IX C28 H37 F2 N11 O4 RESIDUE 2IY 24 CONECT C9 3 C10 C8 H1 CONECT C5 3 C2 C6 C10 CONECT C2 3 C5 C3 N1 CONECT C4 2 C3 N2 CONECT C6 3 C5 C7 H2 CONECT C3 3 C2 C4 C1 CONECT C7 3 C6 C8 H3 CONECT N 3 C1 N1 H4 CONECT C 4 S H5 H6 H7 CONECT C1 3 C3 N S CONECT C10 3 C9 C5 H8 CONECT C8 3 C9 C7 CL CONECT N1 2 C2 N CONECT N2 1 C4 CONECT S 2 C C1 CONECT CL 1 C8 CONECT H1 1 C9 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 N CONECT H5 1 C CONECT H6 1 C CONECT H7 1 C CONECT H8 1 C10 END HET 2IY 24 HETNAM 2IY 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-ca HETNAM 2 2IY rbonitrile FORMUL 2IY C11 H8 Cl N3 S RESIDUE 2IZ 86 CONECT O1 1 C9 CONECT C11 4 C12 C10 H1 H2 CONECT C12 4 C11 C13 C14 C32 CONECT C13 4 C12 N3 H3 H4 CONECT C14 4 C12 N3 H5 H6 CONECT C15 3 N3 N4 C18 CONECT C21 3 C22 C20 H7 CONECT C22 3 C21 C23 F1 CONECT C23 3 C22 C24 H8 CONECT C24 3 C23 C19 H9 CONECT C25 3 O3 C20 N6 CONECT C26 4 C27 C28 N6 H10 CONECT C27 4 C26 H11 H12 H13 CONECT C28 4 C26 H14 H15 H16 CONECT C1 3 C2 H17 H18 CONECT C2 3 C1 C3 C7 CONECT C3 4 C2 C4 H19 H20 CONECT C4 4 C3 C5 N1 H21 CONECT C5 4 C4 C6 H22 H23 CONECT C6 4 C5 C7 H24 H25 CONECT O2 2 C18 C19 CONECT O3 1 C25 CONECT C7 4 C2 C6 C8 H26 CONECT C8 4 C7 N1 C9 H27 CONECT N1 3 C4 C8 H28 CONECT C9 3 O1 C8 N2 CONECT N2 3 C9 C10 C33 CONECT C10 4 C11 N2 H30 H31 CONECT N3 3 C13 C14 C15 CONECT N4 2 C15 C16 CONECT C16 3 N4 N5 H32 CONECT N5 2 C16 C17 CONECT C17 3 N5 C18 H33 CONECT C18 3 C15 O2 C17 CONECT C19 3 C24 O2 C20 CONECT C20 3 C21 C25 C19 CONECT F1 1 C22 CONECT N6 3 C25 C26 C29 CONECT C29 4 N6 C30 C31 H34 CONECT C30 4 C29 H35 H36 H37 CONECT C31 4 C29 H38 H39 H40 CONECT C32 4 C12 C33 H41 H42 CONECT C33 4 N2 C32 H43 H44 CONECT H1 1 C11 CONECT H2 1 C11 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C14 CONECT H6 1 C14 CONECT H7 1 C21 CONECT H8 1 C23 CONECT H9 1 C24 CONECT H10 1 C26 CONECT H11 1 C27 CONECT H12 1 C27 CONECT H13 1 C27 CONECT H14 1 C28 CONECT H15 1 C28 CONECT H16 1 C28 CONECT H17 1 C1 CONECT H18 1 C1 CONECT H19 1 C3 CONECT H20 1 C3 CONECT H21 1 C4 CONECT H22 1 C5 CONECT H23 1 C5 CONECT H24 1 C6 CONECT H25 1 C6 CONECT H26 1 C7 CONECT H27 1 C8 CONECT H28 1 N1 CONECT H30 1 C10 CONECT H31 1 C10 CONECT H32 1 C16 CONECT H33 1 C17 CONECT H34 1 C29 CONECT H35 1 C30 CONECT H36 1 C30 CONECT H37 1 C30 CONECT H38 1 C31 CONECT H39 1 C31 CONECT H40 1 C31 CONECT H41 1 C32 CONECT H42 1 C32 CONECT H43 1 C33 CONECT H44 1 C33 END HET 2IZ 86 HETNAM 2IZ 5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicycl HETNAM 2 2IZ o[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-y HETNAM 3 2IZ l}pyrimidin-5-yl)oxy]-N,N-di(propan-2-yl)benzamide FORMUL 2IZ C33 H43 F N6 O3 RESIDUE 2J0 76 CONECT C14 3 C13 C18 C39 CONECT C13 3 C14 N4 C15 CONECT N4 2 C13 C7 CONECT C7 3 N4 C8 C6 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 C11 H9 CONECT C11 3 C9 C12 H11 CONECT C12 3 C11 N1 H12 CONECT C10 3 C8 N1 C1 CONECT N1 3 C12 C10 RU CONECT C18 3 C14 C17 H18 CONECT C17 3 C18 C16 H17 CONECT C16 3 C17 C15 H16 CONECT C15 3 C13 C16 N3 CONECT N3 2 C15 C6 CONECT C6 3 C7 N3 C5 CONECT C5 3 C6 C1 C4 CONECT C1 3 C10 C5 N2 CONECT C4 3 C5 C3 H4 CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 N2 H2 CONECT N2 3 C1 C2 RU CONECT RU 6 N1 N2 N12 N5 CONECT RU 6 N8 N9 CONECT N12 3 RU C36 C38 CONECT C36 3 N12 C29 C35 CONECT C38 3 N12 C37 H38 CONECT N5 3 RU C20 C19 CONECT C20 3 N5 C21 H20 CONECT C21 3 C20 N6 H21 CONECT N6 2 C21 C22 CONECT C19 3 N5 C22 C26 CONECT C22 3 N6 C19 C23 CONECT C23 3 C22 C24 H23 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 N7 C26 CONECT N7 2 C25 C27 CONECT C27 3 N7 C28 H27 CONECT C28 3 C27 N8 H28 CONECT C26 3 C19 C25 N8 CONECT N8 3 RU C28 C26 CONECT N9 3 RU C29 C30 CONECT C29 3 C36 N9 C32 CONECT C30 3 N9 C31 H30 CONECT C31 3 C30 N10 H31 CONECT N10 2 C31 C32 CONECT C32 3 C29 N10 C33 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C36 C34 N11 CONECT N11 2 C35 C37 CONECT C37 3 C38 N11 H37 CONECT C39 4 C14 H392 H39 H391 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H38 1 C38 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H37 1 C37 CONECT H392 1 C39 CONECT H39 1 C39 CONECT H391 1 C39 END HET 2J0 76 HETNAM 2J0 (10-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~ HETNAM 2 2J0 ,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10 HETNAM 3 2J0 ~)]ruthenium(2+) FORMUL 2J0 C39 H24 N12 Ru RESIDUE 2J1 29 CONECT CL 1 C1 CONECT C1 3 CL C2 C12 CONECT C2 3 C1 C3 H1 CONECT C3 3 C2 C6 C4 CONECT C6 3 C3 C7 C5 CONECT C7 4 C6 C8 H2 H3 CONECT C8 4 C7 C9 H4 H5 CONECT C9 4 C8 C10 H6 H7 CONECT C10 4 C9 C5 H8 H9 CONECT C5 3 C6 C10 N CONECT N 3 C5 C4 H10 CONECT C4 3 C3 N C11 CONECT C11 3 C4 C12 H11 CONECT C12 3 C1 C11 C13 CONECT C13 3 C12 O2 O1 CONECT O2 2 C13 H12 CONECT O1 1 C13 CONECT H1 1 C2 CONECT H2 1 C7 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C9 CONECT H8 1 C10 CONECT H9 1 C10 CONECT H10 1 N CONECT H11 1 C11 CONECT H12 1 O2 END HET 2J1 29 HETNAM 2J1 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic a HETNAM 2 2J1 cid FORMUL 2J1 C13 H12 Cl1 N1 O2 RESIDUE 2J2 29 CONECT C4 3 C5 C9 N CONECT C5 3 C4 C6 C2 CONECT C6 4 C5 C7 H1 H2 CONECT C7 4 C6 C8 H3 H4 CONECT C8 4 C7 C9 H5 H6 CONECT C10 3 O1 O C9 CONECT O1 2 C10 H7 CONECT O 1 C10 CONECT C9 4 C4 C8 C10 H8 CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 C H9 CONECT N 3 C4 C3 H10 CONECT C3 3 C2 N C11 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C H12 CONECT C 3 C1 C12 CL CONECT CL 1 C CONECT H1 1 C6 CONECT H2 1 C6 CONECT H3 1 C7 CONECT H4 1 C7 CONECT H5 1 C8 CONECT H6 1 C8 CONECT H7 1 O1 CONECT H8 1 C9 CONECT H9 1 C1 CONECT H10 1 N CONECT H11 1 C11 CONECT H12 1 C12 END HET 2J2 29 HETNAM 2J2 (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxy HETNAM 2 2J2 lic acid FORMUL 2J2 C13 H12 Cl1 N1 O2 RESIDUE 2J3 33 CONECT O1 2 C3 H1 CONECT O2 2 C4 C5 CONECT C3 4 O1 C4 C16 H2 CONECT O3 2 C6 C7 CONECT C4 4 O2 C3 H3 H4 CONECT O4 2 C8 H5 CONECT C5 4 O2 C15 C6 H6 CONECT C16 4 C3 H7 H8 H9 CONECT C15 4 C5 H10 H11 H12 CONECT C6 4 O3 C5 H13 H14 CONECT C7 4 O3 C14 C8 H15 CONECT C14 4 C7 H16 H17 H18 CONECT C8 4 O4 C7 H19 H20 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C4 CONECT H4 1 C4 CONECT H5 1 O4 CONECT H6 1 C5 CONECT H7 1 C16 CONECT H8 1 C16 CONECT H9 1 C16 CONECT H10 1 C15 CONECT H11 1 C15 CONECT H12 1 C15 CONECT H13 1 C6 CONECT H14 1 C6 CONECT H15 1 C7 CONECT H16 1 C14 CONECT H17 1 C14 CONECT H18 1 C14 CONECT H19 1 C8 CONECT H20 1 C8 END HET 2J3 33 HETNAM 2J3 (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}p HETNAM 2 2J3 ropan-1-ol FORMUL 2J3 C9 H20 O4 RESIDUE 2J4 26 CONECT O6 2 C6 H6 CONECT C6 4 O6 C5 H6C1 H6C2 CONECT C5 4 C6 O5 C4 H5 CONECT O5 2 C5 C1 CONECT C4 4 C5 O4 C3 H4 CONECT O4 2 C4 HA CONECT C3 4 C4 O3 C2 H3 CONECT O3 2 C3 HB CONECT C2 4 C3 C1 N2 H2 CONECT C1 4 O5 C2 S1 H1 CONECT S1 2 C1 C7 CONECT N2 2 C2 C7 CONECT C7 3 S1 N2 N1 CONECT N1 3 C7 H1N H2N CONECT H6 1 O6 CONECT H6C1 1 C6 CONECT H6C2 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HA 1 O4 CONECT H3 1 C3 CONECT HB 1 O3 CONECT H2 1 C2 CONECT H1N 1 N1 CONECT H2N 1 N1 END HET 2J4 26 HETNAM 2J4 (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-t HETNAM 2 2J4 etrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol FORMUL 2J4 C7 H12 N2 O4 S1 RESIDUE 2J5 30 CONECT C4 3 N C3 H1 CONECT C5 3 N1 C1 N CONECT C6 4 N1 C7 H2 H3 CONECT N1 3 C5 C6 H4 CONECT C7 3 C6 C8 C12 CONECT C8 3 C7 C9 H5 CONECT C9 3 C8 C10 H6 CONECT C10 3 C9 C11 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C7 C11 O CONECT O 2 C12 H9 CONECT C1 3 C5 C C2 CONECT C 4 C1 H10 H11 H12 CONECT N 2 C4 C5 CONECT C3 3 C4 C2 H13 CONECT C2 3 C1 C3 H14 CONECT H1 1 C4 CONECT H2 1 C6 CONECT H3 1 C6 CONECT H4 1 N1 CONECT H5 1 C8 CONECT H6 1 C9 CONECT H7 1 C10 CONECT H8 1 C11 CONECT H9 1 O CONECT H10 1 C CONECT H11 1 C CONECT H12 1 C CONECT H13 1 C3 CONECT H14 1 C2 END HET 2J5 30 HETNAM 2J5 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol FORMUL 2J5 C13 H14 N2 O1 RESIDUE 2J6 35 CONECT C9 3 C10 C8 C14 CONECT C2 3 C1 C3 H1 CONECT C10 3 C9 C11 H2 CONECT C4 3 N5 C3 N7 CONECT N5 2 C4 C6 CONECT C6 3 N5 C1 H3 CONECT C1 3 C2 C6 H4 CONECT C3 3 C2 C4 C17 CONECT N7 3 C4 C8 H5 CONECT C8 4 C9 N7 H6 H7 CONECT C11 3 C10 C12 H8 CONECT C12 3 C11 C13 F16 CONECT C13 3 C12 C14 H9 CONECT C14 3 C9 C13 O15 CONECT O15 2 C14 H10 CONECT F16 1 C12 CONECT C17 3 C3 N18 N22 CONECT N18 2 C17 C19 CONECT C19 3 N18 C20 H11 CONECT C20 3 C19 C21 H12 CONECT C21 3 C20 N22 H13 CONECT N22 2 C17 C21 CONECT H1 1 C2 CONECT H2 1 C10 CONECT H3 1 C6 CONECT H4 1 C1 CONECT H5 1 N7 CONECT H6 1 C8 CONECT H7 1 C8 CONECT H8 1 C11 CONECT H9 1 C13 CONECT H10 1 O15 CONECT H11 1 C19 CONECT H12 1 C20 CONECT H13 1 C21 END HET 2J6 35 HETNAM 2J6 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}meth HETNAM 2 2J6 yl)phenol FORMUL 2J6 C16 H13 F1 N4 O1 RESIDUE 2J7 42 CONECT C7 4 N8 C5 H1 H2 CONECT N8 3 C7 C9 H3 CONECT C9 3 N8 C10 N14 CONECT C2 3 C1 C3 H4 CONECT C10 3 C9 C11 H5 CONECT C4 3 C3 C5 O24 CONECT C6 3 C1 C5 H6 CONECT C1 3 C2 C6 H7 CONECT C3 3 C2 C4 H8 CONECT C5 3 C7 C4 C6 CONECT C11 3 C10 N12 N15 CONECT N12 2 C11 C13 CONECT C13 3 N12 N14 H9 CONECT N14 2 C9 C13 CONECT N15 3 C11 C16 H10 CONECT C16 4 N15 C17 H11 H12 CONECT C17 3 C16 C18 C22 CONECT C18 3 C17 C19 H13 CONECT C19 3 C18 C20 H14 CONECT C20 3 C19 C21 H15 CONECT C21 3 C20 C22 H16 CONECT C22 3 C17 C21 O23 CONECT O23 2 C22 H17 CONECT O24 2 C4 H18 CONECT H1 1 C7 CONECT H2 1 C7 CONECT H3 1 N8 CONECT H4 1 C2 CONECT H5 1 C10 CONECT H6 1 C6 CONECT H7 1 C1 CONECT H8 1 C3 CONECT H9 1 C13 CONECT H10 1 N15 CONECT H11 1 C16 CONECT H12 1 C16 CONECT H13 1 C18 CONECT H14 1 C19 CONECT H15 1 C20 CONECT H16 1 C21 CONECT H17 1 O23 CONECT H18 1 O24 END HET 2J7 42 HETNAM 2J7 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol FORMUL 2J7 C18 H18 N4 O2 RESIDUE 2J8 66 CONECT SE1 2 C05 C07 CONECT SE2 2 C12 C14 CONECT SE3 2 C19 C21 CONECT C01 3 C02 C21 N22 CONECT C02 3 C01 N03 O25 CONECT N03 3 C02 C04 HN03 CONECT C04 4 N03 C05 C28 H04 CONECT C05 3 SE1 C04 N24 CONECT C07 3 SE1 C08 H07 CONECT C08 3 C07 C09 N24 CONECT C09 3 C08 N10 O26 CONECT N10 3 C09 C11 HN10 CONECT C11 4 N10 C12 C31 H11 CONECT C12 3 SE2 C11 N23 CONECT C14 3 SE2 C15 H14 CONECT C15 3 C14 C16 N23 CONECT C16 3 C15 N17 O27 CONECT N17 3 C16 C18 HN17 CONECT C18 4 N17 C19 C34 H18 CONECT C19 3 SE3 C18 N22 CONECT C21 3 SE3 C01 H21 CONECT N22 2 C01 C19 CONECT N23 2 C12 C15 CONECT N24 2 C05 C08 CONECT O25 1 C02 CONECT O26 1 C09 CONECT O27 1 C16 CONECT C28 4 C04 C29 C30 H28 CONECT C29 4 C28 H29 H29A H29B CONECT C30 4 C28 H30 H30A H30B CONECT C31 4 C11 C32 C33 H31 CONECT C32 4 C31 H32 H32A H32B CONECT C33 4 C31 H33 H33A H33B CONECT C34 4 C18 C35 C36 H34 CONECT C35 4 C34 H35 H35A H35B CONECT C36 4 C34 H36 H36A H36B CONECT HN03 1 N03 CONECT H04 1 C04 CONECT H07 1 C07 CONECT HN10 1 N10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT HN17 1 N17 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H29A 1 C29 CONECT H29B 1 C29 CONECT H30 1 C30 CONECT H30A 1 C30 CONECT H30B 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H32A 1 C32 CONECT H32B 1 C32 CONECT H33 1 C33 CONECT H33A 1 C33 CONECT H33B 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H35A 1 C35 CONECT H35B 1 C35 CONECT H36 1 C36 CONECT H36A 1 C36 CONECT H36B 1 C36 END HET 2J8 66 HETSYN 2J8 cyclic-tris-(S)-valineselenazole; QZ59-SSS HETNAM 2J8 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena HETNAM 2 2J8 -3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12, HETNAM 3 2J8 15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2, HETNAM 4 2J8 9,16-trione FORMUL 2J8 C24 H30 N6 O3 Se3 RESIDUE 2J9 27 CONECT CAG 4 CAH CAN H1 H2 CONECT CAH 4 CAG CAN H3 H4 CONECT CAN 4 CAG CAH NAO H5 CONECT NAO 3 CAN CAI CAL CONECT CAI 4 NAO NAJ H6 H7 CONECT NAJ 3 CAI SAP H8 CONECT SAP 4 NAJ OAA OAB CAM CONECT OAA 1 SAP CONECT OAB 1 SAP CONECT CAM 3 SAP CAL CAF CONECT CAL 3 NAO CAM CAE CONECT CAE 3 CAL CAD H9 CONECT CAD 3 CAE CAK H10 CONECT CAK 3 CAD FAC CAF CONECT FAC 1 CAK CONECT CAF 3 CAM CAK H11 CONECT H1 1 CAG CONECT H2 1 CAG CONECT H3 1 CAH CONECT H4 1 CAH CONECT H5 1 CAN CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 NAJ CONECT H9 1 CAE CONECT H10 1 CAD CONECT H11 1 CAF END HET 2J9 27 HETNAM 2J9 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadi HETNAM 2 2J9 azine 1,1-dioxide FORMUL 2J9 C10 H11 F1 N2 O2 S1 RESIDUE 2JA 29 CONECT OAE 2 PAN H1 CONECT PAN 4 OAE OAF OAB OAL CONECT OAF 1 PAN CONECT OAB 2 PAN H2 CONECT OAL 2 PAN PAO CONECT PAO 4 OAL OAG OAC CAK CONECT OAG 1 PAO CONECT OAC 2 PAO H3 CONECT CAK 4 PAO CAI H4 H5 CONECT CAI 4 CAK CAH H6 H7 CONECT CAH 3 CAI CAM H8 CONECT CAM 3 CAH CAA CAJ CONECT CAA 4 CAM H11 H12 H13 CONECT CAJ 4 CAM OAD H14 H15 CONECT OAD 2 CAJ H16 CONECT H1 1 OAE CONECT H2 1 OAB CONECT H3 1 OAC CONECT H4 1 CAK CONECT H5 1 CAK CONECT H6 1 CAI CONECT H7 1 CAI CONECT H8 1 CAH CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAJ CONECT H15 1 CAJ CONECT H16 1 OAD END HET 2JA 29 HETNAM 2JA [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phos HETNAM 2 2JA phinic acid FORMUL 2JA C6 H14 O7 P2 RESIDUE 2JC 16 CONECT N 3 CA C3 H1 CONECT CA 4 N C H3 H4 CONECT C 3 CA O O1 CONECT O 1 C CONECT C1 4 C3 H5 H6 H2 CONECT C3 4 N C1 H7 H8 CONECT O1 2 C H9 CONECT H1 1 N CONECT H3 1 CA CONECT H4 1 CA CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C3 CONECT H8 1 C3 CONECT H9 1 O1 CONECT H2 1 C1 END HET 2JC 16 HETNAM 2JC N-ethylglycine FORMUL 2JC C4 H9 N O2 RESIDUE 2JD 27 CONECT C16 3 O3 C17 O1 CONECT O3 1 C16 CONECT C17 4 C16 O4 C18 H15 CONECT O4 2 C17 H16 CONECT C18 4 C17 C19 C20 C21 CONECT C19 4 C18 O2P H17 H18 CONECT C20 4 C18 H19 H20 H21 CONECT C21 4 C18 H22 H23 H24 CONECT P 4 O1P O2P O3P OXT CONECT O1P 1 P CONECT O2P 2 C19 P CONECT O3P 2 P H4 CONECT H15 1 C17 CONECT H16 1 O4 CONECT H17 1 C19 CONECT H18 1 C19 CONECT H19 1 C20 CONECT H20 1 C20 CONECT H21 1 C20 CONECT H22 1 C21 CONECT H23 1 C21 CONECT H24 1 C21 CONECT OXT 2 P H27 CONECT H27 1 OXT CONECT H4 1 O3P CONECT O1 2 C16 HXT CONECT HXT 1 O1 END HET 2JD 27 HETNAM 2JD (2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic ac HETNAM 2 2JD id FORMUL 2JD C6 H13 O7 P1 RESIDUE 2JE 20 CONECT C4 3 N3 C5 H1 CONECT N3 3 C4 C2 H2 CONECT C2 3 N3 N4 H3 CONECT N4 2 C2 C5 CONECT C5 3 C4 N4 C22 CONECT O6 1 C22 CONECT C22 3 C5 O6 S1 CONECT S1 2 C22 C11 CONECT C11 4 S1 C12 H5 H6 CONECT C12 4 C11 N1 H7 H8 CONECT N1 3 C12 H9 H4 CONECT H1 1 C4 CONECT H2 1 N3 CONECT H3 1 C2 CONECT H5 1 C11 CONECT H6 1 C11 CONECT H7 1 C12 CONECT H8 1 C12 CONECT H9 1 N1 CONECT H4 1 N1 END HET 2JE 20 HETNAM 2JE S-(2-aminoethyl) 1H-imidazole-4-carbothioate FORMUL 2JE C6 H9 N3 O1 S1 RESIDUE 2JF 44 CONECT N 3 CA H1 H2 CONECT CA 4 N CB C H4 CONECT CB 4 CA OG H5 H6 CONECT OG 2 CB C8 CONECT C8 3 OG O18 C9 CONECT O18 1 C8 CONECT C9 4 C8 C10 H7 H8 CONECT C10 4 C9 C11 H9 H10 CONECT C11 4 C10 N12 H11 H12 CONECT N12 3 C11 C13 H13 CONECT C13 3 N12 O19 C14 CONECT O19 1 C13 CONECT C14 4 C13 O20 C15 H14 CONECT O20 2 C14 H15 CONECT C15 4 C14 C16 H16 H17 CONECT C16 4 C15 C21 C17 H18 CONECT C21 4 C16 H19 H20 H21 CONECT C17 4 C16 H22 H23 H24 CONECT C 3 CA O H25 CONECT O 1 C CONECT H1 1 N CONECT H2 1 N CONECT H4 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H7 1 C9 CONECT H8 1 C9 CONECT H9 1 C10 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C11 CONECT H13 1 N12 CONECT H14 1 C14 CONECT H15 1 O20 CONECT H16 1 C15 CONECT H17 1 C15 CONECT H18 1 C16 CONECT H19 1 C21 CONECT H20 1 C21 CONECT H21 1 C21 CONECT H22 1 C17 CONECT H23 1 C17 CONECT H24 1 C17 CONECT H25 1 C END HET 2JF 44 HETNAM 2JF (2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpen HETNAM 2 2JF tanoyl]amino}butanoate FORMUL 2JF C13 H24 N2 O5 RESIDUE 2JG 30 CONECT C8 3 C10 OG O9 CONECT C10 4 C8 C11 H1 H2 CONECT C11 4 C10 C12 H3 H4 CONECT O 1 C CONECT C12 4 C11 C13 H5 H6 CONECT C13 4 C12 C14 H7 H8 CONECT C14 4 C13 H9 H10 H11 CONECT N 3 CA H12 H13 CONECT CA 4 N CB C H15 CONECT CB 4 CA OG H16 H17 CONECT OG 2 C8 CB CONECT O9 1 C8 CONECT C 3 O CA H18 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C11 CONECT H4 1 C11 CONECT H5 1 C12 CONECT H6 1 C12 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C14 CONECT H10 1 C14 CONECT H11 1 C14 CONECT H12 1 N CONECT H13 1 N CONECT H15 1 CA CONECT H16 1 CB CONECT H17 1 CB CONECT H18 1 C END HET 2JG 30 HETNAM 2JG (2S)-2-amino-3-oxopropyl hexanoate FORMUL 2JG C9 H17 N O3 RESIDUE 2JH 23 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG H5 H6 CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 4 CB CD1 CD2 H8 CONECT CD1 4 CG CE H9 H10 CONECT CD2 4 CG CE H11 H12 CONECT CE 4 CD1 CD2 H13 H14 CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT H5 1 CB CONECT H6 1 CB CONECT H8 1 CG CONECT H9 1 CD1 CONECT H10 1 CD1 CONECT H11 1 CD2 CONECT H12 1 CD2 CONECT H13 1 CE CONECT H14 1 CE CONECT OXT 2 C HXT CONECT HXT 1 OXT END HET 2JH 23 HETNAM 2JH 3-cyclobutyl-L-alanine FORMUL 2JH C7 H13 N O2 RESIDUE 2JI 31 CONECT C4 3 C5 C3 H1 CONECT C14 4 C9 C15 H2 H3 CONECT C5 3 C4 C6 H4 CONECT C6 3 C5 C7 N11 CONECT C7 3 C6 C8 C9 CONECT C8 3 C7 C3 H5 CONECT C9 3 C14 C7 C10 CONECT C10 3 C9 C13 N11 CONECT C13 4 C10 H6 H7 H8 CONECT C3 3 C4 C8 C2 CONECT C1 4 C2 H9 H10 H11 CONECT C15 3 C14 O16 O17 CONECT C2 4 C3 C1 H12 H13 CONECT N11 3 C6 C10 H14 CONECT O16 1 C15 CONECT O17 2 C15 H15 CONECT H1 1 C4 CONECT H2 1 C14 CONECT H3 1 C14 CONECT H4 1 C5 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C13 CONECT H8 1 C13 CONECT H9 1 C1 CONECT H10 1 C1 CONECT H11 1 C1 CONECT H12 1 C2 CONECT H13 1 C2 CONECT H14 1 N11 CONECT H15 1 O17 END HET 2JI 31 HETNAM 2JI (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid FORMUL 2JI C13 H15 N1 O2 RESIDUE 2JJ 24 CONECT OAC 2 PAL H1 CONECT PAL 4 OAC OAE OAF CAI CONECT OAE 1 PAL CONECT OAF 2 PAL H2 CONECT CAI 4 PAL CAG H3 H4 CONECT CAG 4 CAI CB H5 H12 CONECT CB 4 CAG CA H6 H13 CONECT CA 4 CB N C H7 CONECT N 3 CA H8 H9 CONECT C 3 CA O OXT CONECT O 2 C H11 CONECT OXT 1 C CONECT H1 1 OAC CONECT H2 1 OAF CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAG CONECT H6 1 CB CONECT H7 1 CA CONECT H8 1 N CONECT H9 1 N CONECT H11 1 O CONECT H12 1 CAG CONECT H13 1 CB END HET 2JJ 24 HETNAM 2JJ 5-phosphono-D-norvaline FORMUL 2JJ C5 H12 N1 O5 P1 RESIDUE 2JK 27 CONECT O1 2 C2 H1 CONECT C2 3 O1 O2 C1 CONECT O2 1 C2 CONECT C1 3 C2 N1 C3 CONECT N1 2 C1 C10 CONECT C10 3 N1 C9 C5 CONECT C9 3 C10 C8 H2 CONECT C8 3 C9 CL2 C7 CONECT CL2 4 C8 H3 H4 H5 CONECT C7 3 C8 C6 H6 CONECT C6 3 C7 CL1 C5 CONECT CL1 4 C6 H7 H8 H9 CONECT C5 3 C10 C6 C4 CONECT C4 3 C5 O3 C3 CONECT O3 2 C4 H10 CONECT C3 3 C1 C4 H11 CONECT H1 1 O1 CONECT H2 1 C9 CONECT H3 1 CL2 CONECT H4 1 CL2 CONECT H5 1 CL2 CONECT H6 1 C7 CONECT H7 1 CL1 CONECT H8 1 CL1 CONECT H9 1 CL1 CONECT H10 1 O3 CONECT H11 1 C3 END HET 2JK 27 HETNAM 2JK 4-hydroxy-5,7-dimethylquinoline-2-carboxylic acid FORMUL 2JK C12 H11 N1 O3 RESIDUE 2JL 46 CONECT N 3 CA CAO H1 CONECT CA 4 N C CB H3 CONECT CAF 3 CAG CAI H4 CONECT CAG 3 CAF CAJ H5 CONECT CAH 3 CAK CAU H6 CONECT CAI 3 CAF CAV H7 CONECT CAJ 3 CAG CAX H8 CONECT CAK 3 CAH CAY H9 CONECT CAL 3 CAM CAV H10 CONECT CAM 3 CAL CAW H11 CONECT CAN 3 CAU CAW H12 CONECT CAO 4 N CAP H13 H14 CONECT CAP 4 CAO NAZ H15 H16 CONECT CAT 3 CAU NAZ OAC CONECT CAU 3 CAH CAN CAT CONECT CAV 3 CAI CAL CAX CONECT CAW 3 CAM CAN CAY CONECT CAX 3 CAJ CAV CAY CONECT CAY 3 CAK CAW CAX CONECT C 3 CA O OXT CONECT O 1 C CONECT NAZ 3 CAP CAT CB CONECT OAC 1 CAT CONECT CB 4 CA NAZ CG H17 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG H18 CONECT OXT 2 C H19 CONECT H1 1 N CONECT H3 1 CA CONECT H4 1 CAF CONECT H5 1 CAG CONECT H6 1 CAH CONECT H7 1 CAI CONECT H8 1 CAJ CONECT H9 1 CAK CONECT H10 1 CAL CONECT H11 1 CAM CONECT H12 1 CAN CONECT H13 1 CAO CONECT H14 1 CAO CONECT H15 1 CAP CONECT H16 1 CAP CONECT H17 1 CB CONECT H18 1 OD2 CONECT H19 1 OXT END HET 2JL 46 HETNAM 2JL (2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dica HETNAM 2 2JL rboxylic acid FORMUL 2JL C21 H18 N2 O5 RESIDUE 2JM 21 CONECT C4 3 C5 C3 O2 CONECT C5 3 C4 C6 BR8 CONECT C6 3 C5 C1 H1 CONECT C10 3 C11 N14 C3 CONECT C13 3 BR1 C12 N14 CONECT BR1 1 C13 CONECT C12 3 C13 BR2 C11 CONECT BR2 1 C12 CONECT C11 3 C10 C12 BR3 CONECT BR3 1 C11 CONECT N14 3 C10 C13 H2 CONECT C3 3 C4 C10 C2 CONECT C2 3 C3 C1 H3 CONECT O2 2 C4 H4 CONECT BR8 1 C5 CONECT C1 3 C6 C2 H5 CONECT H1 1 C6 CONECT H2 1 N14 CONECT H3 1 C2 CONECT H4 1 O2 CONECT H5 1 C1 END HET 2JM 21 HETNAM 2JM 2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol FORMUL 2JM C10 H5 Br4 N1 O1 RESIDUE 2JN 25 CONECT O 1 C CONECT C 3 O CA OXT CONECT CA 4 C CAA N CAO CONECT CAA 4 CA H1 H4 H3 CONECT N 3 CA H H2 CONECT CAO 4 CA CAM H7 H8 CONECT CAM 4 CAO CAK H9 H10 CONECT CAK 4 CAM CAI H11 H12 CONECT CAI 4 CAK H13 H14 H15 CONECT OXT 2 C HXT CONECT H1 1 CAA CONECT H4 1 CAA CONECT H3 1 CAA CONECT H 1 N CONECT H2 1 N CONECT H7 1 CAO CONECT H8 1 CAO CONECT H9 1 CAM CONECT H10 1 CAM CONECT H11 1 CAK CONECT H12 1 CAK CONECT H13 1 CAI CONECT H14 1 CAI CONECT H15 1 CAI CONECT HXT 1 OXT END HET 2JN 25 HETNAM 2JN 2-methyl-D-norleucine FORMUL 2JN C7 H15 N O2 RESIDUE 2JP 30 CONECT C6 3 C2 C10 H1 CONECT C2 3 C6 C5 C1 CONECT C5 3 C2 C7 H2 CONECT C7 3 C5 C8 H3 CONECT C8 3 C7 C3 H4 CONECT C3 3 C8 C1 H5 CONECT C1 3 C2 C3 C4 CONECT C4 3 C1 N1 H6 CONECT N1 2 C4 C10 CONECT C10 3 C6 N1 N2 CONECT N2 3 C10 C12 H7 CONECT C12 3 N2 O2 C13 CONECT O2 1 C12 CONECT C13 4 C12 C11 H8 H9 CONECT C11 4 C13 C9 H10 H11 CONECT C9 3 C11 O3 O1 CONECT O3 2 C9 H12 CONECT O1 1 C9 CONECT H1 1 C6 CONECT H2 1 C5 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C3 CONECT H6 1 C4 CONECT H7 1 N2 CONECT H8 1 C13 CONECT H9 1 C13 CONECT H10 1 C11 CONECT H11 1 C11 CONECT H12 1 O3 END HET 2JP 30 HETNAM 2JP 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid FORMUL 2JP C13 H12 N2 O3 RESIDUE 2JQ 34 CONECT C13 3 C12 C14 H1 CONECT C15 3 C14 C16 H2 CONECT C17 3 C16 O18 O19 CONECT C20 4 C14 F21 F22 F23 CONECT O01 1 C02 CONECT C02 3 O01 N03 C11 CONECT N03 3 C02 C04 H3 CONECT C04 3 N03 C05 N10 CONECT C05 3 C04 C06 H4 CONECT C06 3 C05 C07 H5 CONECT C07 3 C06 C08 H6 CONECT C08 3 C07 C09 N10 CONECT C09 4 C08 H7 H8 H9 CONECT N10 2 C04 C08 CONECT C11 3 C02 C12 C16 CONECT C12 3 C13 C11 H10 CONECT C14 3 C13 C15 C20 CONECT C16 3 C15 C17 C11 CONECT O18 1 C17 CONECT O19 2 C17 H11 CONECT F21 1 C20 CONECT F22 1 C20 CONECT F23 1 C20 CONECT H1 1 C13 CONECT H2 1 C15 CONECT H3 1 N03 CONECT H4 1 C05 CONECT H5 1 C06 CONECT H6 1 C07 CONECT H7 1 C09 CONECT H8 1 C09 CONECT H9 1 C09 CONECT H10 1 C12 CONECT H11 1 O19 END HET 2JQ 34 HETNAM 2JQ 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl) HETNAM 2 2JQ benzoic acid FORMUL 2JQ C15 H11 F3 N2 O3 RESIDUE 2JR 50 CONECT CAH 4 CAI CAR H1 H2 CONECT CAI 4 CAH CAJ H3 H4 CONECT CAJ 4 CAI CAT H5 H6 CONECT CAT 4 CAJ CAS H7 H8 CONECT CAS 4 CAT CAR H9 H10 CONECT CAR 4 CAH CAS NAU CAQ CONECT NAU 3 CAR CAV CAW CONECT CAV 4 NAU CAY H12 H13 CONECT CAY 4 CAV CAX H14 H15 CONECT CAX 4 CAY CAW H16 H17 CONECT CAW 4 NAU CAX H18 H19 CONECT CAQ 3 CAR SAP CAG CONECT SAP 2 CAQ CAO CONECT CAG 3 CAQ NAF H20 CONECT NAF 2 CAG CAO CONECT CAO 3 SAP NAF CAN CONECT CAN 3 CAO CAM CAE CONECT CAM 3 CAN CAL H21 CONECT CAL 3 CAM CAK CAC CONECT CAK 3 CAL CAA H22 CONECT CAA 3 CAK NAB H23 CONECT NAB 3 CAA CAC H24 CONECT CAC 3 CAL NAB CAD CONECT CAD 3 CAC CAE H25 CONECT CAE 3 CAN CAD H26 CONECT H1 1 CAH CONECT H2 1 CAH CONECT H3 1 CAI CONECT H4 1 CAI CONECT H5 1 CAJ CONECT H6 1 CAJ CONECT H7 1 CAT CONECT H8 1 CAT CONECT H9 1 CAS CONECT H10 1 CAS CONECT H12 1 CAV CONECT H13 1 CAV CONECT H14 1 CAY CONECT H15 1 CAY CONECT H16 1 CAX CONECT H17 1 CAX CONECT H18 1 CAW CONECT H19 1 CAW CONECT H20 1 CAG CONECT H21 1 CAM CONECT H22 1 CAK CONECT H23 1 CAA CONECT H24 1 NAB CONECT H25 1 CAD CONECT H26 1 CAE END HET 2JR 50 HETNAM 2JR 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}- HETNAM 2 2JR 1H-indole FORMUL 2JR C21 H25 N3 S1 RESIDUE 2JT 67 CONECT C10 4 C09 C11 H1 H2 CONECT C13 4 C12 C14 H3 H4 CONECT C15 4 C14 C16 H5 H6 CONECT C17 4 C16 C18 H7 H8 CONECT C20 4 C21 C19 H9 H10 CONECT C21 4 C20 C22 H11 H12 CONECT C22 4 C21 C23 H13 H14 CONECT C24 4 C23 C25 H15 H16 CONECT O01 1 C02 CONECT C02 3 O01 O03 C09 CONECT O03 2 C02 C04 CONECT C04 4 O03 C05 C07 H17 CONECT C05 4 C04 O06 H18 H19 CONECT O06 2 C05 H20 CONECT C07 4 C04 O08 H21 H22 CONECT O08 2 C07 H23 CONECT C09 4 C10 C02 H24 H25 CONECT C11 4 C10 C12 H26 H27 CONECT C12 4 C13 C11 H28 H29 CONECT C14 4 C13 C15 H30 H31 CONECT C16 4 C15 C17 H32 H33 CONECT C18 4 C17 C19 H34 H35 CONECT C19 4 C20 C18 H36 H37 CONECT C23 4 C22 C24 H38 H39 CONECT C25 4 C24 H40 H41 H42 CONECT H1 1 C10 CONECT H2 1 C10 CONECT H3 1 C13 CONECT H4 1 C13 CONECT H5 1 C15 CONECT H6 1 C15 CONECT H7 1 C17 CONECT H8 1 C17 CONECT H9 1 C20 CONECT H10 1 C20 CONECT H11 1 C21 CONECT H12 1 C21 CONECT H13 1 C22 CONECT H14 1 C22 CONECT H15 1 C24 CONECT H16 1 C24 CONECT H17 1 C04 CONECT H18 1 C05 CONECT H19 1 C05 CONECT H20 1 O06 CONECT H21 1 C07 CONECT H22 1 C07 CONECT H23 1 O08 CONECT H24 1 C09 CONECT H25 1 C09 CONECT H26 1 C11 CONECT H27 1 C11 CONECT H28 1 C12 CONECT H29 1 C12 CONECT H30 1 C14 CONECT H31 1 C14 CONECT H32 1 C16 CONECT H33 1 C16 CONECT H34 1 C18 CONECT H35 1 C18 CONECT H36 1 C19 CONECT H37 1 C19 CONECT H38 1 C23 CONECT H39 1 C23 CONECT H40 1 C25 CONECT H41 1 C25 CONECT H42 1 C25 END HET 2JT 67 HETSYN 2JT 2-Stearoylglycerol; 2-Monostearin HETNAM 2JT 1,3-dihydroxypropan-2-yl octadecanoate FORMUL 2JT C21 H42 O4 RESIDUE 2JU 56 CONECT P 4 O1P O2P O5' O3P CONECT O1P 1 P CONECT O2P 2 P H2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' H3 H4 CONECT C4' 4 C5' C3' O4' H5 CONECT C3' 4 C4' C2' O3' H6 CONECT C2' 4 C3' C1' H7 H8 CONECT C1' 4 C2' O4' N1 H9 CONECT O4' 2 C4' C1' CONECT N1 3 C1' C6 C2 CONECT C6 3 N1 C5 H10 CONECT C5 3 C6 C4 C5M CONECT C4 3 C5 O4 N3 CONECT O4 1 C4 CONECT N3 3 C4 C2 H11 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT C5M 3 C5 N22 O21 CONECT N22 3 C5M C23 H12 CONECT C23 4 N22 C24 H13 H14 CONECT C24 3 C23 C29 C25 CONECT C29 3 C24 C30 C28 CONECT C30 3 C29 C31 H15 CONECT C31 3 C30 C32 H16 CONECT C32 3 C31 C33 H17 CONECT C33 3 C32 C28 H18 CONECT C28 3 C29 C33 C27 CONECT C27 3 C28 C26 H19 CONECT C26 3 C27 C25 H20 CONECT C25 3 C24 C26 H21 CONECT O21 1 C5M CONECT O3' 2 C3' H22 CONECT H2 1 O2P CONECT H3 1 C5' CONECT H4 1 C5' CONECT H5 1 C4' CONECT H6 1 C3' CONECT H7 1 C2' CONECT H8 1 C2' CONECT H9 1 C1' CONECT H10 1 C6 CONECT H11 1 N3 CONECT H12 1 N22 CONECT H13 1 C23 CONECT H14 1 C23 CONECT H15 1 C30 CONECT H16 1 C31 CONECT H17 1 C32 CONECT H18 1 C33 CONECT H19 1 C27 CONECT H20 1 C26 CONECT H21 1 C25 CONECT H22 1 O3' CONECT O3P 2 P H1 CONECT H1 1 O3P END HET 2JU 56 HETNAM 2JU 2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5' HETNAM 2 2JU -(dihydrogen phosphate) FORMUL 2JU C21 H22 N3 O9 P1 RESIDUE 2JV 65 CONECT C2 3 N1 N3 N2 CONECT C5 3 C6 C4 N7 CONECT C6 3 C5 O6 N1 CONECT C4 3 C5 N9 N3 CONECT O6 1 C6 CONECT N7 2 C5 C8 CONECT C8 3 N7 N9 H1 CONECT N9 3 C4 C8 CAQ CONECT CAQ 4 N9 OAP CAR H2 CONECT OAP 2 CAQ CAU CONECT CAR 4 CAQ CAT H3 H4 CONECT CAT 4 CAR OAS CAU H5 CONECT OAS 2 CAT H6 CONECT CAU 4 OAP CAT CAV H7 CONECT CAV 4 CAU OAB H8 H9 CONECT OAB 2 CAV PAD CONECT OAC 2 PAD H10 CONECT OAA 2 PAD H11 CONECT N1 3 C2 C6 H25 CONECT N3 2 C2 C4 CONECT N2 3 C2 CBD H13 CONECT CBD 3 N2 CBC CBE CONECT CBC 3 CBD CAX CBB CONECT CAX 3 CBC CBG CAY CONECT CBG 3 CAX CBF CBH CONECT CBF 3 CBG CBE H14 CONECT CBE 3 CBD CBF H15 CONECT CBB 3 CBC CBA H16 CONECT CBA 3 CBB CAZ H17 CONECT CAZ 3 CBA CAY CBM CONECT CAY 3 CAX CAZ CBJ CONECT CBM 3 CAZ NAW CBL CONECT NAW 3 CBM H18 H19 CONECT CBL 3 CBM CBK H20 CONECT CBK 3 CBL CBJ H21 CONECT CBJ 3 CAY CBK CBI CONECT CBI 3 CBJ CBH H22 CONECT CBH 3 CBG CBI H23 CONECT H1 1 C8 CONECT H2 1 CAQ CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 CAT CONECT H6 1 OAS CONECT H7 1 CAU CONECT H8 1 CAV CONECT H9 1 CAV CONECT H10 1 OAC CONECT H11 1 OAA CONECT H13 1 N2 CONECT H14 1 CBF CONECT H15 1 CBE CONECT H16 1 CBB CONECT H17 1 CBA CONECT H18 1 NAW CONECT H19 1 NAW CONECT H20 1 CBL CONECT H21 1 CBK CONECT H22 1 CBI CONECT H23 1 CBH CONECT OP3 2 PAD H12 CONECT H24 1 PAD CONECT H25 1 N1 CONECT H12 1 OP3 END HET 2JV 65 HETNAM 2JV N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~ HETNAM 2 2JV 5~-phosphanyl)guanosine FORMUL 2JV C26 H25 N6 O7 P1 RESIDUE 2JW 49 CONECT O2 1 C2 CONECT C2 3 O2 N3 N1 CONECT N3 3 C2 C4 H1 CONECT C4 3 N3 O4 C5 CONECT O4 1 C4 CONECT C5 3 C4 CAR C6 CONECT CAR 4 C5 H2 H3 H4 CONECT C6 3 C5 N1 H5 CONECT N1 3 C2 C6 CAJ CONECT CAJ 4 N1 OAF CAI H6 CONECT OAF 2 CAJ CAE CONECT CAI 4 CAJ CAG H7 H8 CONECT CAG 4 CAI OAH CAE H9 CONECT OAH 2 CAG CAB CONECT CAE 4 OAF CAG CAC H10 CONECT CAC 4 CAE OAD H11 H12 CONECT OAD 2 CAC CAB CONECT CAB 4 OAH OAD PAA CAU CONECT PAA 4 CAB OBA OBC OBB CONECT OBA 2 PAA H13 CONECT OBC 1 PAA CONECT OBB 2 PAA H14 CONECT CAU 3 CAB CAV CAZ CONECT CAV 3 CAU CAW H15 CONECT CAW 3 CAV CAX H16 CONECT CAX 3 CAW NCA CAY CONECT NCA 3 CAX OCA OCB CONECT OCA 1 NCA CONECT OCB 1 NCA CONECT CAY 3 CAX CAZ H17 CONECT CAZ 3 CAU CAY H18 CONECT H1 1 N3 CONECT H2 1 CAR CONECT H3 1 CAR CONECT H4 1 CAR CONECT H5 1 C6 CONECT H6 1 CAJ CONECT H7 1 CAI CONECT H8 1 CAI CONECT H9 1 CAG CONECT H10 1 CAE CONECT H11 1 CAC CONECT H12 1 CAC CONECT H13 1 OBA CONECT H14 1 OBB CONECT H15 1 CAV CONECT H16 1 CAW CONECT H17 1 CAY CONECT H18 1 CAZ END HET 2JW 49 HETNAM 2JW 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene HETNAM 2 2JW ]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1 HETNAM 3 2JW H,3H)-dione FORMUL 2JW C17 H18 N3 O10 P1 RESIDUE 2JX 25 CONECT C2 3 N3 S1 N6 CONECT N3 3 C2 C4 H1 CONECT S1 1 C2 CONECT C4 3 N3 N5 C7 CONECT N5 2 C4 N6 CONECT N6 3 C2 N5 H2 CONECT C7 4 C4 C8 O12 H3 CONECT C8 4 C7 O9 H4 H5 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C16 CONECT C11 3 C10 O12 C13 CONECT O12 2 C7 C11 CONECT C13 3 C11 C14 H6 CONECT C14 3 C13 C15 H7 CONECT C15 3 C14 C16 H8 CONECT C16 3 C10 C15 H9 CONECT H1 1 N3 CONECT H2 1 N6 CONECT H3 1 C7 CONECT H4 1 C8 CONECT H5 1 C8 CONECT H6 1 C13 CONECT H7 1 C14 CONECT H8 1 C15 CONECT H9 1 C16 END HET 2JX 25 HETNAM 2JX 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3 HETNAM 2 2JX H-1,2,4-triazole-3-thione FORMUL 2JX C10 H9 N3 O2 S RESIDUE 2JY 26 CONECT C01 3 C02 C06 H1 CONECT C02 3 C01 C03 H2 CONECT C03 3 C02 C04 CL1 CONECT C04 3 C03 C05 CL2 CONECT C05 3 C04 C06 O09 CONECT C06 3 C01 C05 H3 CONECT CL1 1 C03 CONECT CL2 1 C04 CONECT O09 2 C05 C10 CONECT C10 4 O09 C11 H4 H5 CONECT C11 3 C10 O12 C15 CONECT O12 2 C11 C13 CONECT C13 3 O12 C14 C16 CONECT C14 3 C13 C15 H6 CONECT C15 3 C11 C14 H7 CONECT C16 3 C13 O17 O18 CONECT O17 2 C16 H8 CONECT O18 1 C16 CONECT H1 1 C01 CONECT H2 1 C02 CONECT H3 1 C06 CONECT H4 1 C10 CONECT H5 1 C10 CONECT H6 1 C14 CONECT H7 1 C15 CONECT H8 1 O17 END HET 2JY 26 HETNAM 2JY 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid FORMUL 2JY C12 H8 Cl2 O4 RESIDUE 2JZ 64 CONECT C4 3 C7 C3 H4 CONECT C5 3 C8 C13 H5 CONECT C6 3 C21 C3 H6 CONECT C7 3 C4 C24 H7 CONECT C8 3 C5 C18 H8 CONECT C10 3 C20 C12 H10 CONECT C13 3 C5 N29 H13 CONECT C15 3 C20 C25 H15 CONECT C17 4 C16 N33 H17 H17A CONECT C20 3 C10 C15 N35 CONECT C21 3 C6 C24 C16 CONECT C22 3 C11 C18 N29 CONECT C24 3 C7 C21 F38 CONECT C26 3 N30 N31 N33 CONECT C28 3 N31 N32 N35 CONECT C1 4 O36 H1 H1A H1B CONECT C2 4 O37 H2 H2A H2B CONECT C3 3 C4 C6 H3 CONECT C9 3 C11 C19 H9 CONECT C11 3 C22 C9 H11 CONECT C12 3 C10 C23 H12 CONECT C14 3 C18 C19 H14 CONECT C16 4 C17 C21 H16 H16A CONECT C18 3 C8 C22 C14 CONECT C19 3 C9 C14 N34 CONECT C23 3 C12 C25 O36 CONECT C25 3 C15 C23 O37 CONECT C27 3 N30 N32 N34 CONECT N29 2 C13 C22 CONECT N30 2 C26 C27 CONECT N31 2 C26 C28 CONECT N32 2 C28 C27 CONECT N33 3 C17 C26 HN33 CONECT N34 3 C19 C27 HN34 CONECT N35 3 C20 C28 HN35 CONECT O36 2 C1 C23 CONECT O37 2 C2 C25 CONECT F38 1 C24 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6