 | | AJN | | Name: | Ajmalicine | | Formula: | C21 H24 N2 O3 | | SMILES: | O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C | | InChi: | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 | | Synonyms: | methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate | | Definition date: | 2014-10-15 | | Last modified: | 2021-03-13 | | Release date: | 2015-01-14 | | Identifier: | methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate |
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 | | AKC | | Name: | 2-ETHOXYETHYL (1S,2S)-3-{(2S)-4-[(3AS,8S,8AR)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D][1,3]OXAZOL-8-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE | | Formula: | C36 H39 N3 O7 | | SMILES: | O=C(OCCOCC)NC(Cc1ccccc1)C(O)CC2(NC=C(C2=O)C4c3c(cccc3)C5NC(=O)OC45)Cc6ccccc6 | | InChi: | InChI=1S/C36H39N3O7/c1-2-44-17-18-45-34(42)38-28(19-23-11-5-3-6-12-23)29(40)21-36(20-24-13-7-4-8-14-24)33(41)27(22-37-36)30-25-15-9-10-16-26(25)31-32(30)46-35(43)39-31/h3-16,22,28-32,37,40H,2,17-21H2,1H3,(H,38,42)(H,39,43)/t28-,29-,30+,31+,32-,36-/m0/s1 | | Synonyms: | 2-ETHOXYETHYL (2S,3S)-4-((S)-2-BENZYL-3-OXO-4-((3AR,8R,8AS)-2-OXO-3,3A,8,8A-TETRAHYDRO-2H-INDENO[1,2-D]OXAZOL-8-YL)-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE | | Definition date: | 2005-10-19 | | Last modified: | 2021-03-13 | | Identifier: | 2-ethoxyethyl [(1S,2S)-1-benzyl-3-{(2S)-2-benzyl-3-oxo-4-[(3aR,8R,8aS)-2-oxo-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol-8-yl]-2,3-dihydro-1H-pyrrol-2-yl}-2-hydroxypropyl]carbamate |
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 | | AKM | | Name: | [(2R,4S,6R)-4-azanyl-4,6-dimethyl-5,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate | | Formula: | C17 H29 N3 O14 P2 | | SMILES: | O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)(O)C(N)(C3)C)C)O)O)C | | InChi: | InChI=1S/C17H29N3O14P2/c1-8-6-20(15(23)19-14(8)22)12-4-10(21)11(32-12)7-30-35(26,27)34-36(28,29)33-13-5-16(3,18)17(24,25)9(2)31-13/h6,9-13,21,24-25H,4-5,7,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,22,23)/t9-,10+,11-,12-,13-,16+/m1/s1 | | Synonyms: | dTDP-3-amino-2,3,6-trideoxy-4-keto-3-methyl-D-glucose (hydrated at C4) | | Definition date: | 2013-04-29 | | Last modified: | 2021-03-13 | | Identifier: | (2R,4S,6R)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | AKX | | Name: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | | Formula: | C39 H52 O3 | | SMILES: | C[CH](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C(=C)[CH](O)C5 | | InChi: | InChI=1S/C39H52O3/c1-28(12-10-23-39(42,26-30-13-6-4-7-14-30)27-31-15-8-5-9-16-31)34-20-21-35-33(17-11-22-38(34,35)3)19-18-32-24-36(40)29(2)37(41)25-32/h4-9,13-16,18-19,28,34-37,40-42H,2,10-12,17,20-27H2,1,3H3/b33-19+/t28-,34-,35+,36-,37-,38-/m1/s1 | | Synonyms: | 2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vitamin D3 | | Definition date: | 2016-05-11 | | Last modified: | 2021-03-13 | | Release date: | 2016-06-29 | | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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 | | ALI | | Name: | METHYL N-ACETYL ALLOSAMINE | | Formula: | C8 H12 N2 O4 | | SMILES: | N1=C(N=C)OC2C1C(O)C(O)C2CO | | InChi: | InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1 | | Synonyms: | (4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL | | Definition date: | 2003-03-10 | | Last modified: | 2021-03-13 | | Identifier: | (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol |
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 | | ALJ | | Name: | CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR | | Formula: | C11 H19 N5 O2 | | SMILES: | O=C1N2C(C(=O)NC1CCC/N=C(N)N)CCC2 | | InChi: | InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1 | | Synonyms: | N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL]PROPYL}GUANIDINE | | Definition date: | 2004-06-24 | | Last modified: | 2021-03-13 | | Identifier: | 2-{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine |
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 | | ANH | | Name: | METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE | | Formula: | C20 H24 N4 O5 S | | SMILES: | O=S(=O)(c1ccc(cc1)C)NCC(=O)NC(C(=O)OC)Cc2cc(ccc2)C(=[N@H])N | | InChi: | InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1 | | Synonyms: | NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLALANINE-ISOPROPYLESTER | | Definition date: | 2003-10-20 | | Last modified: | 2021-03-13 | | Identifier: | methyl N-[(4-methylphenyl)sulfonyl]glycyl-3-carbamimidoyl-L-phenylalaninate |
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 | | AO7 | | Name: | 4-oxo-4H-1-benzopyran-2-carboxylic acid | | Formula: | C10 H6 O4 | | SMILES: | C(=O)(O)C2=CC(c1ccccc1O2)=O | | InChi: | InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13) | | Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) | | Definition date: | 2017-07-20 | | Last modified: | 2021-03-13 | | Release date: | 2018-09-19 | | Identifier: | 4-oxo-4H-1-benzopyran-2-carboxylic acid |
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 | | AOI | | Name: | Androsterone | | Formula: | C19 H30 O2 | | SMILES: | O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C | | InChi: | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 | | Synonyms: | (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one | | Definition date: | 2013-06-25 | | Last modified: | 2021-03-13 | | Release date: | 2013-07-03 | | Identifier: | (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one |
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 | | 382 | | Name: | (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE | | Formula: | C22 H23 F2 N7 O | | SMILES: | FC(F)(C1NCCCC1)CNc3nccc2oc(nc23)Cc5ccccc5n4ncnc4 | | InChi: | InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1 | | Synonyms: | N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE | | Definition date: | 2005-04-28 | | Last modified: | 2021-03-13 | | Identifier: | N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-[2-(1H-1,2,4-triazol-1-yl)benzyl][1,3]oxazolo[4,5-c]pyridin-4-amine |
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 | | AP4 | | Name: | 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE | | Formula: | C8 H9 N5 O3 | | SMILES: | O=C1C3=C(N=C(N)N1)NCC2N3C(=O)OC2 | | InChi: | InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1 | | Synonyms: | 5,6-CYCLIC-TETRAHYDROPTERIDINE | | Definition date: | 1999-12-16 | | Last modified: | 2021-03-13 | | Identifier: | (6aR)-3-amino-5,6,6a,7-tetrahydro[1,3]oxazolo[3,4-f]pteridine-1,9(2H)-dione |
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 | | APC | | Name: | DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | | Formula: | C11 H18 N5 O12 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 | | Synonyms: | ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine |
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 | | AQD | | Name: | Nemonapride | | Formula: | C21 H26 Cl N3 O2 | | SMILES: | COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3ccccc3 | | InChi: | InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1 | | Synonyms: | N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide | | Definition date: | 2017-07-21 | | Last modified: | 2021-03-13 | | Release date: | 2017-10-18 | | Identifier: | N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide |
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 | | AR9 | | Name: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide | | Formula: | C24 H45 N3 O4 | | SMILES: | O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCCCCC(C)C1)C | | InChi: | InChI=1S/C24H45N3O4/c1-5-6-14-25-23(30)18(3)16-21(28)20-15-17(2)12-10-8-7-9-11-13-22(29)26-19(4)24(31)27-20/h17-21,28H,5-16H2,1-4H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18-,19+,20+,21+/m1/s1 | | Synonyms: | (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide | | Definition date: | 2008-07-21 | | Last modified: | 2021-03-13 | | Identifier: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide |
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 | | 3BF | | Name: | thiazotropsin B | | Formula: | C25 H36 N9 O4 S | | SMILES: | O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c3cc(NC(=O)c2nc(NC(=O)C)cn2C)cn3C | | InChi: | InChI=1S/C25H35N9O4S/c1-14(2)20-19(23(37)26-9-8-10-32(4)5)30-25(39-20)31-22(36)17-11-16(12-33(17)6)28-24(38)21-29-18(13-34(21)7)27-15(3)35/h11-14H,8-10H2,1-7H3,(H,26,37)(H,27,35)(H,28,38)(H,30,31,36)/p+1 | | Synonyms: | 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium | | Definition date: | 2014-07-17 | | Last modified: | 2021-03-13 | | Release date: | 2014-07-30 | | Identifier: | 3-({[2-({[4-({[4-(acetylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-pyrrol-2-yl]carbonyl}amino)-5-(propan-2-yl)-1,3-thiazol-4-yl]carbonyl}amino)-N,N-dimethylpropan-1-aminium |
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 | | ARZ | | Name: | (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide | | Formula: | C13 H18 N4 O3 S2 | | SMILES: | O=S(=O)(c1nnc(s1)NC(=O)C24CC3CC(C2)CC(C3)C4)N | | InChi: | InChI=1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13- | | Synonyms: | 5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonamide | | Definition date: | 2010-04-13 | | Last modified: | 2021-03-13 | | Identifier: | (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide |
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 | | AS4 | | Name: | ALDOSTERONE | | Formula: | C21 H28 O5 | | SMILES: | O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C | | InChi: | InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 | | Synonyms: | (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL | | Definition date: | 2005-07-14 | | Last modified: | 2021-03-13 | | Identifier: | (11alpha,14beta,17alpha)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al |
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 | | 3CU | | Name: | CASUARINE | | Formula: | C8 H15 N O5 | | SMILES: | OC2C(O)C1N(C(C(O)C1O)CO)C2 | | InChi: | InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 | | Synonyms: | (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol | | Definition date: | 2008-03-28 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol |
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 | | O5W | | Name: | [(3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C21 H28 N7 O13 P2 | | SMILES: | CC1=CN([CH]2C[CH](O)[CH](CO[P-](=O)(=O)O[CH]3C[CH](O[CH]3CO[P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O | | InChi: | InChI=1S/C21H27N7O13P2/c1-10-5-27(21(31)25-20(10)30)15-3-11(29)13(39-15)6-38-43(35,36)41-12-4-16(40-14(12)7-37-42(32,33)34)28-9-23-17-18(22)26(2)8-24-19(17)28/h5,8-9,11-16,22,29H,3-4,6-7H2,1-2H3,(H2,25,30,31,32,33,34)/q-2/p+1/t11-,12-,13+,14+,15+,16+/m0/s1 | | Synonyms: | [(1~{R},3~{R})-1-(6-azanyl-1-methyl-purin-9-yl)-1-oxidanyl-5-phosphonooxy-pentan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate | | Definition date: | 2020-02-10 | | Last modified: | 2021-03-13 | | Release date: | 2020-09-09 | | Identifier: | 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-1-ium-9-yl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]oxolan-3-yl]oxy-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
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 | | O60 | | Name: | decane-1,10-diyl disulfamate | | Formula: | C10 H24 N2 O6 S2 | | SMILES: | O=S(=O)(OCCCCCCCCCCOS(=O)(=O)N)N | | InChi: | InChI=1S/C10H24N2O6S2/c11-19(13,14)17-9-7-5-3-1-2-4-6-8-10-18-20(12,15)16/h1-10H2,(H2,11,13,14)(H2,12,15,16) | | Synonyms: | 1,10-decanediol disulfamate | | Definition date: | 2009-07-20 | | Last modified: | 2021-03-13 | | Identifier: | decane-1,10-diyl disulfamate |
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 | | 3EK | | Name: | trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid | | Formula: | C24 H26 F N5 O3 | | SMILES: | Fc1ccc(cc1)CNC(=O)c4nc(cc(c2ncn(n2)CC3CCC(C(=O)O)CC3)c4)C | | InChi: | InChI=1S/C24H26FN5O3/c1-15-10-19(11-21(28-15)23(31)26-12-16-4-8-20(25)9-5-16)22-27-14-30(29-22)13-17-2-6-18(7-3-17)24(32)33/h4-5,8-11,14,17-18H,2-3,6-7,12-13H2,1H3,(H,26,31)(H,32,33)/t17-,18- | | Synonyms: | (1r,4r)-4-((3-(2((4-fluorobenzyl)carbamoyl)-6-methylpyridin-4-yl)-1h-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid | | Definition date: | 2009-10-29 | | Last modified: | 2021-03-13 | | Identifier: | trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid |
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 | | O8G | | Name: | 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine | | Formula: | C13 H14 N6 O2 S | | SMILES: | [N-]=[N+]=NCC(=O)N3CCC(c1onc(n1)c2sccc2)CC3 | | InChi: | InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2 | | Synonyms: | 2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone | | Definition date: | 2010-08-05 | | Last modified: | 2021-03-13 | | Identifier: | 2-azido-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone |
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 | | OCC | | Name: | 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3 | | Formula: | C30 H50 O5 | | SMILES: | O(CCCO)C3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C | | InChi: | InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28+,30-/m1/s1 | | Synonyms: | 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E) | | Definition date: | 2006-06-19 | | Last modified: | 2021-03-13 | | Identifier: | (1R,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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 | | 3L0 | | Name: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one | | Formula: | C23 H27 N5 O2 | | SMILES: | O=C5NN=C1N(c4c(OC1)cc(c2ccccc2)c(N(C3(C)CN(C)C3)C)c4)C5C | | InChi: | InChI=1S/C23H27N5O2/c1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23/h5-11,15H,12-14H2,1-4H3,(H,25,29)/t15-/m1/s1 | | Synonyms: | (6-[(1,3-Dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one) | | Definition date: | 2014-09-10 | | Last modified: | 2021-03-13 | | Release date: | 2014-10-08 | | Identifier: | (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one |
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 | | 3L9 | | Name: | Montbretin A | | Formula: | C53 H64 O33 | | SMILES: | O=C(OCC8OC(OC6C(O)C(O)C(OC6OC=1C(=O)c5c(O)cc(O)cc5OC=1c4cc(O)c(OC3OCC(OC2OC(C)C(O)C(O)C2O)C(O)C3O)c(O)c4)C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C8O)C=Cc9ccc(O)c(O)c9 | | InChi: | InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26+,27+,28+,31-,32-,33+,34+,35-,37+,38-,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1 | | Synonyms: | 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside | | Definition date: | 2014-09-12 | | Last modified: | 2021-03-13 | | Release date: | 2015-07-15 | | Identifier: | 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside |
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