 | | XE4 | | Name: | 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) | | Formula: | C26 H34 O3 | | SMILES: | OC3C(=C)/C(=CC=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3 | | InChi: | InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1 | | Synonyms: | 21-NOR-CALCITRIOL-20(22),23-DIYNE | | Definition date: | 2006-06-20 | | Last modified: | 2021-03-13 | | Identifier: | (1R,3S,5Z)-5-{(2E)-2-[(1S,3aS,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name) |
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 | | WZB | | Name: | (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE | | Formula: | C20 H30 N2 O6 S2 | | SMILES: | O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N | | InChi: | InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1 | | Synonyms: | 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE | | Definition date: | 2009-11-23 | | Last modified: | 2021-03-13 | | Identifier: | (9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate |
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 | | VKD | | Name: | Cobimetinib | | Formula: | C21 H21 F3 I N3 O2 | | SMILES: | C1CCCNC1C4(CN(C(c2c(c(c(cc2)F)F)Nc3ccc(I)cc3F)=O)C4)O | | InChi: | InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m1/s1 | | Synonyms: | {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone | | Definition date: | 2020-08-21 | | Last modified: | 2021-03-13 | | Release date: | 2020-09-30 | | Identifier: | {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl}methanone |
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 | | HKI | | Name: | N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide | | Formula: | C30 H31 Cl N6 O3 | | SMILES: | O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C | | InChi: | InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38) | | Synonyms: | Neratinib (HKI-272), bound form | | Definition date: | 2012-12-14 | | Last modified: | 2021-03-13 | | Release date: | 2013-01-11 | | Identifier: | N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide |
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 | | YXS | | Name: | (2S)-sulfonatepropionyl-CoA | | Formula: | C24 H40 N7 O20 P3 S2 | | SMILES: | O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(S(O)(=O)=O)C)(O)=O)(O)=O)(O)O | | InChi: | InChI=1S/C24H40N7O20P3S2/c1-12(56(44,45)46)23(36)55-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-48-54(42,43)51-53(40,41)47-8-13-17(50-52(37,38)39)16(33)22(49-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)(H,44,45,46)/t12-,13+,16+,17+,18-,22+/m0/s1 | | Synonyms: | (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid | | Definition date: | 2019-02-25 | | Last modified: | 2021-03-13 | | Release date: | 2019-04-10 | | Identifier: | (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name) |
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 | | VL1 | | Name: | Gedatolisib | | Formula: | C32 H41 N9 O4 | | SMILES: | C(N1CCC(N(C)C)CC1)(c6ccc(NC(Nc2ccc(cc2)c4nc(N3CCOCC3)nc(n4)N5CCOCC5)=O)cc6)=O | | InChi: | InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43) | | Synonyms: | N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea | | Definition date: | 2020-08-26 | | Last modified: | 2021-03-13 | | Release date: | 2021-03-17 | | Identifier: | N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea |
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 | | YY3 | | Name: | N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Formula: | C28 H33 N7 O2 | | SMILES: | CN(CCN(c1cc(c(cc1NC(C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)OC)C)C | | InChi: | InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) | | Synonyms: | Osimertinib | | Definition date: | 2015-04-14 | | Last modified: | 2021-03-13 | | Release date: | 2015-11-11 | | Identifier: | N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide |
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 | | XGU | | Name: | 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE | | Formula: | C11 H16 N5 O7 P | | SMILES: | O=C2NC(=Nc1n(cnc12)C3OC(C(O)CC3)COP(=O)(O)O)N | | InChi: | InChI=1S/C11H16N5O7P/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-2-1-5(17)6(23-7)3-22-24(19,20)21/h4-7,17H,1-3H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1 | | Synonyms: | 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE | | Definition date: | 2006-06-20 | | Last modified: | 2021-03-13 | | Identifier: | 2-amino-9-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)-1,9-dihydro-6H-purin-6-one |
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 | | SAQ | | Name: | 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C14 H11 N5 O S | | SMILES: | O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4 | | InChi: | InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20) | | Synonyms: | 2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Definition date: | 2009-03-04 | | Last modified: | 2021-03-13 | | Identifier: | 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | V6A | | Name: | selinexor, bound form | | Formula: | C17 H13 F6 N7 O | | SMILES: | c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3 | | InChi: | InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31) | | Synonyms: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide | | Definition date: | 2020-07-06 | | Last modified: | 2021-03-13 | | Release date: | 2021-01-27 | | Identifier: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide |
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 | | SBC | | Name: | 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE | | Formula: | C15 H12 N6 O3 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)n4nc(c3c4c2cnnc2cc3)C(=O)N | | InChi: | InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24) | | Synonyms: | 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE | | Definition date: | 2005-02-23 | | Last modified: | 2021-03-13 | | Identifier: | 1-(4-sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide |
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 | | X22 | | Name: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | | Formula: | C28 H36 N4 O4 | | SMILES: | O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CO | | InChi: | InChI=1S/C28H36N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,2,13-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1 | | Synonyms: | 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide | | Definition date: | 2008-03-21 | | Last modified: | 2021-03-13 | | Identifier: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
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 | | X23 | | Name: | (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | | Formula: | C28 H37 N5 O3 | | SMILES: | O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CN | | InChi: | InChI=1S/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1 | | Synonyms: | 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide | | Definition date: | 2008-03-21 | | Last modified: | 2021-03-13 | | Identifier: | (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
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 | | X2O | | Name: | (2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID | | Formula: | C20 H25 N O2 S | | SMILES: | O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)C(C)CC | | InChi: | InChI=1S/C20H25NO2S/c1-3-15(2)20(16-10-6-4-7-11-16,17-12-8-5-9-13-17)24-14-18(21)19(22)23/h4-13,15,18H,3,14,21H2,1-2H3,(H,22,23)/t15-,18+/m1/s1 | | Synonyms: | S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE | | Definition date: | 2010-01-15 | | Last modified: | 2021-03-13 | | Identifier: | S-[(2R)-2-methyl-1,1-diphenylbutyl]-L-cysteine |
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 | | HN2 | | Name: | 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone | | Formula: | C16 H21 N O4 | | SMILES: | O=C(c1ccccc1)CC2N3C(C(O)CC2)C(O)C(O)C3 | | InChi: | InChI=1S/C16H21NO4/c18-12-7-6-11(17-9-14(20)16(21)15(12)17)8-13(19)10-4-2-1-3-5-10/h1-5,11-12,14-16,18,20-21H,6-9H2/t11-,12-,14-,15-,16-/m1/s1 | | Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-trihydroxy-indolizidine | | Definition date: | 2008-09-25 | | Last modified: | 2021-03-13 | | Identifier: | 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone |
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 | | HN3 | | Name: | 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone | | Formula: | C17 H23 N O4 | | SMILES: | O=C(c1ccc(cc1)C)CC2N3C(C(O)CC2)C(O)C(O)C3 | | InChi: | InChI=1S/C17H23NO4/c1-10-2-4-11(5-3-10)14(20)8-12-6-7-13(19)16-17(22)15(21)9-18(12)16/h2-5,12-13,15-17,19,21-22H,6-9H2,1H3/t12-,13-,15-,16-,17-/m1/s1 | | Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-methylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine | | Definition date: | 2008-09-25 | | Last modified: | 2021-03-13 | | Identifier: | 1-(4-methylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone |
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 | | HN4 | | Name: | 1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone | | Formula: | C20 H29 N O4 | | SMILES: | O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3 | | InChi: | InChI=1S/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15-,17-,18-,19-/m1/s1 | | Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine | | Definition date: | 2008-09-25 | | Last modified: | 2021-03-13 | | Identifier: | 1-(4-tert-butylphenyl)-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone |
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 | | HN6 | | Name: | (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol | | Formula: | C20 H31 N O3 | | SMILES: | OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C | | InChi: | InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1 | | Synonyms: | (1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine | | Definition date: | 2008-09-25 | | Last modified: | 2021-03-13 | | Identifier: | (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol |
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 | | HNT | | Name: | [(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL | | Formula: | C10 H12 N2 O3 | | SMILES: | [O-][N+](=O)c1ccc2c(c1)CNC(C2)CO | | InChi: | InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1 | | Synonyms: | 3(R)-HYDROXYMETHYL 7-NITRO 1,2,3,4-TETRAHYDROISOQUINOLINE | | Definition date: | 2006-03-08 | | Last modified: | 2021-03-13 | | Identifier: | [(3R)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol |
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 | | SDF | | Name: | [(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid | | Formula: | C7 H7 Cl2 O3 P S | | SMILES: | Clc1cc(Cl)ccc1C(S)P(=O)(O)O | | InChi: | InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,7,14H,(H2,10,11,12)/t7-/m1/s1 | | Synonyms: | alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid | | Definition date: | 2009-08-19 | | Last modified: | 2021-03-13 | | Identifier: | [(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid |
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 | | SDN | | Name: | [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid | | Formula: | C16 H14 O5 | | SMILES: | O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=O)O)C | | InChi: | InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/t11-/m0/s1 | | Synonyms: | 4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid | | Definition date: | 2007-11-30 | | Last modified: | 2021-03-13 | | Identifier: | [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid |
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 | | SEI | | Name: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE | | Formula: | C29 H37 F5 N4 O6 | | SMILES: | O=C(c2ccc(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)C(F)(F)C(F)(F)F)C(C)C)CCC1)C(C)C)cc2)N3CCOCC3 | | InChi: | InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m0/s1 | | Synonyms: | MDL 101,146 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-13 | | Identifier: | N-{[4-(morpholin-4-ylcarbonyl)phenyl]carbonyl}-L-valyl-N-[(1S)-3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl]-L-prolinamide |
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 | | SFC | | Name: | (S)-IBUPROFENOYL-COENZYME A | | Formula: | C34 H53 N7 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C | | InChi: | InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23+,26+,27+,28-,32+/m0/s1 | | Synonyms: | [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(S)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-YL]OXYPHOSPHONIC ACID | | Definition date: | 2006-03-23 | | Last modified: | 2021-03-13 | | Identifier: | 6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20S)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name) |
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 | | BCO | | Name: | Butyryl Coenzyme A | | Formula: | C25 H42 N7 O17 P3 S | | SMILES: | O=P(O)(O)OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(=O)(O)OCC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CCC)C)(O)=O | | InChi: | InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1 | | Synonyms: | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} butanethioate (non-preferred name) | | Definition date: | 2008-10-14 | | Last modified: | 2021-03-13 | | Identifier: | S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} butanethioate (non-preferred name) |
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 | | BFF | | Name: | 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide | | Formula: | C20 H24 Br F2 N5 O3 S | | SMILES: | NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F | | InChi: | InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) | | Synonyms: | 3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide | | Definition date: | 2010-01-16 | | Last modified: | 2021-03-13 | | Identifier: | 3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide |
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