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 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 34 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 3 RU CAP CAR CONECT CAR 3 RU CAQ CAS CONECT CAS 3 RU CAR CAT CONECT CAT 3 RU CAP CAS CONECT CAU 4 RU CAV CAY HAU CONECT CAV 3 RU CAU CAW CONECT CAW 3 RU CAV CAX CONECT CAX 3 RU CAW CAY CONECT CAY 3 RU CAU CAX 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 END HET 067 34 HETNAM 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonam HETNAM 2 067 ide FORMUL 067 C18 H8 N4 O2 Ru1 S1 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 130 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 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 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 END HET 07D 130 HETNAM 07D Trans-Geranyl BACTERIOCHLOROPHYLL A FORMUL 07D C55 H64 Mg1 N4 O6 2+ 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 Be1 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 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 Cl1 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 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 Ru1 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 2+ 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 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 Ru1 2+ 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 Ag1 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 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 Rh1 S1 1+ 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 32 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 2 N3 C12 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 END HET 0TE 32 HETNAM 0TE chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl HETNAM 2 0TE (pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydra HETNAM 3 0TE zonate}copper FORMUL 0TE C13 H11 Cl1 Cu1 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 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 Ru1 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 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 Fe1 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 64 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 4 C14 C11 C05 H13 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 H13 1 C10 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 64 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 H27 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 135 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 4 CAL CAJ CAB HAK 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 4 NAA CAM HAN HAN1 CONECT CAM 3 CAL CAN HAM CONECT NCL 3 RU CCK CCG CONECT CCK 4 NCL CCJ HCK HCK1 CONECT CCJ 4 CCK CCI HCJ HCJ1 CONECT CCI 3 CCJ CCH HCI CONECT CCG 4 NCL CCH CCF HCG CONECT CCH 3 CCI CCG HCH CONECT CCF 4 CCG CCE NCA HCF CONECT CCE 4 CCF CCD HCE HCE1 CONECT CCD 4 CCE CCC HCD HCD1 CONECT CCC 4 CCD CCB HCC HCC1 CONECT CCB 4 CCC NCA HCB HCB1 CONECT NCA 3 RU CCF CCB CONECT NBL 3 RU CBK CBG CONECT CBK 4 NBL CBJ HBK HBK1 CONECT CBJ 4 CBK CBI HBJ HBJ1 CONECT CBI 4 CBJ CBH HBI HBI1 CONECT CBG 4 NBL CBH CBF HBG CONECT CBH 4 CBI CBG HBH HBH1 CONECT CBF 4 CBG CBE NBA HBF CONECT CBE 4 CBF CBD HBE HBE1 CONECT CBD 4 CBE CBC HBD HBD1 CONECT CBC 4 CBD CBB HBC HBC1 CONECT CBB 4 CBC NBA HBB HBB1 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 HAK 1 CAK 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 HAN1 1 CAN CONECT HAM 1 CAM CONECT HCK 1 CCK CONECT HCK1 1 CCK CONECT HCJ 1 CCJ CONECT HCJ1 1 CCJ CONECT HCI 1 CCI CONECT HCG 1 CCG CONECT HCH 1 CCH CONECT HCF 1 CCF CONECT HCE 1 CCE CONECT HCE1 1 CCE CONECT HCD 1 CCD CONECT HCD1 1 CCD CONECT HCC 1 CCC CONECT HCC1 1 CCC CONECT HCB 1 CCB CONECT HCB1 1 CCB CONECT HBK 1 CBK CONECT HBK1 1 CBK CONECT HBJ 1 CBJ CONECT HBJ1 1 CBJ CONECT HBI 1 CBI CONECT HBI1 1 CBI CONECT HBG 1 CBG CONECT HBH 1 CBH CONECT HBH1 1 CBH CONECT HBF 1 CBF CONECT HBE 1 CBE CONECT HBE1 1 CBE CONECT HBD 1 CBD CONECT HBD1 1 CBD CONECT HBC 1 CBC CONECT HBC1 1 CBC CONECT HBB 1 CBB CONECT HBB1 1 CBB END HET 11R 135 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 H75 N7 O1 Ru1 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 63 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 2 N4F H4F 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 H4F 1 O4F CONECT H5F 1 C5F END HET 128 63 HETNAM 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADE HETNAM 2 128 NINE-TRIPHOSPHATE FORMUL 128 C16 H17 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 N1 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 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 N1 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 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 Cl1 F1 N2 Os1 S1 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 Pt1 2+ 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 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 V1 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 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 Fe1 N4 O4 2+ 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 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 4+ 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 136 CONECT O1D 1 CGD CONECT CGD 3 O1D O2D CBD CONECT O2D 2 CGD CED CONECT CED 4 O2D H1 H2 H3 CONECT CBD 3 CGD CAD CHA CONECT CAD 3 CBD OBD C3D CONECT OBD 2 CAD H6 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 3 C4C CAC C2C CONECT CAC 4 C3C CBC H11 H12 CONECT CBC 4 CAC H13 H14 H15 CONECT C2C 3 C3C CMC C1C 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 3 C4A CMA C2A CONECT CMA 4 C3A H27 H28 H29 CONECT C2A 3 C1A C3A CAA 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 H6 1 OBD 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 END HET 2GO 136 HETNAM 2GO [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramet HETNAM 2 2GO hyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl HETNAM 3 2GO )oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxyl HETNAM 4 2GO atato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc FORMUL 2GO C55 H70 N4 O6 Zn1 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 40 CONECT P1 4 O11 O15 O18 O22 CONECT O1 2 W1 H1 CONECT O2 2 W1 H2 CONECT O3 2 W2 H3 CONECT P2 4 O12 O14 O20 O23 CONECT O4 2 W2 H4 CONECT O5 2 W3 H5 CONECT O6 2 W3 H6 CONECT O10 2 W5 H7 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 2 W4 H8 CONECT O8 2 W4 H9 CONECT O9 2 W5 H10 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 CONECT H1 1 O1 CONECT H2 1 O2 CONECT H3 1 O3 CONECT H4 1 O4 CONECT H5 1 O5 CONECT H6 1 O6 CONECT H7 1 O10 CONECT H8 1 O7 CONECT H9 1 O8 CONECT H10 1 O9 END HET 2I2 40 HETNAM 2I2 pentadecaoxodiphosphopentatungstate FORMUL 2I2 H10 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 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 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 Ru1 2+ 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 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H17 1 C17 CONECT H17A 1 C17 CONECT H1 1 C1 CONECT H1A 1 C1 CONECT H1B 1 C1 CONECT H2 1 C2 CONECT H2A 1 C2 CONECT H2B 1 C2 CONECT H3 1 C3 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H16A 1 C16 CONECT HN33 1 N33 CONECT HN34 1 N34 CONECT HN35 1 N35 END HET 2JZ 64 HETNAM 2JZ N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethy HETNAM 2 2JZ l]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine FORMUL 2JZ C28 H26 F1 N7 O2 RESIDUE 2K0 53 CONECT C1 3 C2 C H1 CONECT C2 3 C1 C3 CL CONECT C3 3 C2 C7 C4 CONECT C7 3 C3 C8 O1 CONECT C8 3 C7 C9 C11 CONECT C9 3 C8 N H2 CONECT C10 3 C11 N1 N CONECT C11 3 C8 C10 C12 CONECT C12 3 C11 C13 H3 CONECT C13 3 C12 C14 C15 CONECT C14 3 C13 N1 H4 CONECT C15 3 C13 C16 C17 CONECT C16 3 C15 N2 H5 CONECT C19 4 C20 C18 H6 H7 CONECT C20 4 C19 N4 H8 H9 CONECT C21 4 C22 N4 H10 H11 CONECT C22 4 C21 C18 H12 H13 CONECT CL 1 C2 CONECT C4 3 C3 C5 H14 CONECT C5 3 C4 C6 C CONECT C6 4 C5 O H15 H16 CONECT O 2 C6 H17 CONECT C 3 C1 C5 H18 CONECT O1 1 C7 CONECT N1 2 C10 C14 CONECT N 3 C9 C10 H19 CONECT C17 3 C15 N3 H20 CONECT N3 3 C17 N2 C18 CONECT N2 2 C16 N3 CONECT C18 4 C19 C22 N3 H21 CONECT N4 3 C20 C21 H22 CONECT H1 1 C1 CONECT H2 1 C9 CONECT H3 1 C12 CONECT H4 1 C14 CONECT H5 1 C16 CONECT H6 1 C19 CONECT H7 1 C19 CONECT H8 1 C20 CONECT H9 1 C20 CONECT H10 1 C21 CONECT H11 1 C21 CONECT H12 1 C22 CONECT H13 1 C22 CONECT H14 1 C4 CONECT H15 1 C6 CONECT H16 1 C6 CONECT H17 1 O CONECT H18 1 C CONECT H19 1 N CONECT H20 1 C17 CONECT H21 1 C18 CONECT H22 1 N4 END HET 2K0 53 HETNAM 2K0 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl HETNAM 2 2K0 )-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methan HETNAM 3 2K0 one FORMUL 2K0 C23 H22 Cl1 N5 O2 RESIDUE 2K1 15 CONECT O 1 C5 CONECT C5 3 O O1 C4 CONECT O1 2 C5 H1 CONECT C4 3 C5 C3 O2 CONECT C3 3 C4 C2 H2 CONECT C2 3 C3 C1 H3 CONECT O2 2 C4 C1 CONECT C1 3 C2 O2 C CONECT C 4 C1 H4 H5 H6 CONECT H1 1 O1 CONECT H2 1 C3 CONECT H3 1 C2 CONECT H4 1 C CONECT H5 1 C CONECT H6 1 C END HET 2K1 15 HETNAM 2K1 5-methylfuran-2-carboxylic acid FORMUL 2K1 C6 H6 O3 RESIDUE 2K2 73 CONECT OAD 1 CAX CONECT CAX 3 OAD NAU CBB CONECT NAU 3 CAX CAS H29 CONECT CAS 4 NAU CBA H1 H30 CONECT CBA 3 CAS CBB CBG CONECT CBB 3 CAX CBA CBH CONECT CBH 3 CBB CBC CBI CONECT CBC 3 CBH CAO CBE CONECT CAO 3 CBC CAI H2 CONECT CAI 3 CAO CAK H3 CONECT CAK 3 CAI CAQ H4 CONECT CAQ 3 CAK CBE H5 CONECT CBE 3 CBC CAQ NBN CONECT NBM 3 CAB CAY CBL CONECT CBI 3 CBH CBJ NBN CONECT CBJ 3 CBI CBG NBO CONECT CBG 3 CBA CBJ CBD CONECT CBD 3 CBG CAP CBF CONECT CAP 3 CBD CAJ H6 CONECT CAJ 3 CAP CAL H7 CONECT CAL 3 CAJ CAR H8 CONECT CAR 3 CAL CBF H9 CONECT CBF 3 CBD CAR NBO CONECT NBN 3 CBE CBI CBK CONECT CBQ 4 CBP CAC OAW NBO CONECT CBP 4 CBQ OAV CBL H10 CONECT OAV 2 CBP CAA CONECT CAA 4 OAV H11 H12 H13 CONECT CAC 4 CBQ H14 H15 H16 CONECT OAW 2 CBQ CBK CONECT CBK 4 NBN OAW CAT H17 CONECT CAT 4 CBK CBL H18 H19 CONECT CAB 4 NBM H20 H21 H22 CONECT CAY 3 NBM OAE CAZ CONECT OAE 1 CAY CONECT CAZ 3 CAY CAM CAN CONECT CAM 3 CAZ CAG H23 CONECT CAG 3 CAM CAF H24 CONECT CAF 3 CAG CAH H25 CONECT CAH 3 CAF CAN H26 CONECT CAN 3 CAZ CAH H27 CONECT NBO 3 CBJ CBF CBQ CONECT CBL 4 NBM CBP CAT H28 CONECT H1 1 CAS CONECT H2 1 CAO CONECT H3 1 CAI CONECT H4 1 CAK CONECT H5 1 CAQ CONECT H6 1 CAP CONECT H7 1 CAJ CONECT H8 1 CAL CONECT H9 1 CAR CONECT H10 1 CBP CONECT H11 1 CAA CONECT H12 1 CAA CONECT H13 1 CAA CONECT H14 1 CAC CONECT H15 1 CAC CONECT H16 1 CAC CONECT H17 1 CBK CONECT H18 1 CAT CONECT H19 1 CAT CONECT H20 1 CAB CONECT H21 1 CAB CONECT H22 1 CAB CONECT H23 1 CAM CONECT H24 1 CAG CONECT H25 1 CAF CONECT H26 1 CAH CONECT H27 1 CAN CONECT H28 1 CBL CONECT H29 1 NAU CONECT H30 1 CAS END HET 2K2 73 HETSYN 2K2 N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,1 HETSYN 2 2K2 6-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h HETSYN 3 2K2 ]cyclonon a[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]- HETSYN 4 2K2 N-methylbenzamide HETNAM 2K2 PKC412 FORMUL 2K2 C35 H30 N4 O4 RESIDUE 2K3 22 CONECT CAH 3 OAC OAE CAF CONECT OAC 2 CAH HAC CONECT OAE 1 CAH CONECT CAF 4 CAH CAI HAF1 HAF2 CONECT CAI 3 CAF CAG OAD CONECT CAG 4 CAI CAJ HAG1 HAG2 CONECT CAJ 4 CAG CAB CAA HAJ CONECT CAB 4 CAJ HAB1 HAB2 HAB3 CONECT CAA 4 CAJ HAA1 HAA2 HAA3 CONECT OAD 1 CAI CONECT HAC 1 OAC CONECT HAF1 1 CAF CONECT HAF2 1 CAF CONECT HAG1 1 CAG CONECT HAG2 1 CAG CONECT HAJ 1 CAJ CONECT HAB1 1 CAB CONECT HAB2 1 CAB CONECT HAB3 1 CAB CONECT HAA1 1 CAA CONECT HAA2 1 CAA CONECT HAA3 1 CAA END HET 2K3 22 HETNAM 2K3 3-OXO-5-METHYLHEXANOIC ACID FORMUL 2K3 C7 H12 O3 RESIDUE 2K4 16 CONECT C5 3 C2 C9 H5 CONECT C2 3 C5 N6 C1 CONECT N6 3 C2 N7 H6 CONECT N7 2 N6 C3 CONECT C3 3 N7 C1 H3 CONECT C1 3 C2 C3 C4 CONECT C4 3 C1 C8 H4 CONECT C8 3 C4 C9 H8 CONECT C9