 | | BL3 | | Name: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy
l]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid | | Formula: | C33 H34 N4 O6 | | SMILES: | Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C=C)C | | InChi: | InChI=1S/C33H34N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15- | | Synonyms: | BILIVERDIN XIII ALPHA | | Definition date: | 2009-07-21 | | Last modified: | 2020-06-17 | | Identifier: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | BL4 | | Name: | (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one | | Formula: | C18 H16 N2 O2 | | SMILES: | O=C2c4c(cccc4N=C3N(c1ccccc1)CCC23O)C | | InChi: | InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1 | | Synonyms: | S-3a-hydroxy-5-methyl-1-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]quinolin-4-one | | Definition date: | 2008-01-19 | | Last modified: | 2020-06-17 | | Identifier: | (3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one |
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 | | SX7 | | Name: | 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide | | Formula: | C21 H22 N6 O | | SMILES: | O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N | | InChi: | InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24) | | Synonyms: | 2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide | | Definition date: | 2008-06-25 | | Last modified: | 2020-06-17 | | Identifier: | 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide |
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 | | BLD | | Name: | Brassinolide | | Formula: | C28 H48 O6 | | SMILES: | O=C1OCC3C(C2(C1CC(O)C(O)C2)C)CCC4(C)C(C(C)C(O)C(O)C(C)C(C)C)CCC34 | | InChi: | InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 | | Synonyms: | (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dime
thylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one | | Definition date: | 2011-04-19 | | Last modified: | 2020-06-17 | | Identifier: | (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one |
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 | | ATV | | Name: | 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione | | Formula: | C15 H11 N O3 | | SMILES: | O=C1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34 | | InChi: | InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m1/s1 | | Synonyms: | N-(2,3-epoxypropyl)-1,8-naphthalimide | | Definition date: | 2009-12-04 | | Last modified: | 2020-06-17 |
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 | | AUD | | Name: | Acesulfame | | Formula: | C4 H5 N O4 S | | SMILES: | CC=1OS(=O)(=O)NC(=O)C=1 | | InChi: | InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) | | Synonyms: | 6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione | | Definition date: | 2017-07-25 | | Last modified: | 2020-06-17 | | Release date: | 2018-02-07 | | Identifier: | 6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione |
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 | | AUK | | Name: | 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one | | Formula: | C25 H33 N O2 | | SMILES: | O=C2c1c(cccc1)N(O)C(=C2CC=C(/C)CCC=C(/C)CCC=C(/C)C)C | | InChi: | InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ | | Synonyms: | Aurachin C | | Definition date: | 2009-04-17 | | Last modified: | 2020-06-17 | | Identifier: | 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one |
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 | | AV3 | | Name: | 4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline | | Formula: | C25 H27 F N4 O3 | | SMILES: | c12CC(C)=Nc1ccc(c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5 | | InChi: | InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,13-15H,3-5,8-12H2,1-2H3 | | Synonyms: | Cediranib | | Definition date: | 2018-11-26 | | Last modified: | 2020-06-17 | | Release date: | 2020-01-01 | | Identifier: | 4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline |
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 | | AV6 | | Name: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol | | Formula: | C17 H14 N2 O2 | | SMILES: | N=3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4 | | InChi: | InChI=1S/C17H14N2O2/c20-14-8-7-11(9-15(14)21)17-18-12-5-1-3-10-4-2-6-13(19-17)16(10)12/h1-9,17-21H | | Synonyms: | 4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL | | Definition date: | 2011-05-03 | | Last modified: | 2020-06-17 | | Identifier: | 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol |
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 | | AVE | | Name: | 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid | | Formula: | C16 H8 Cl F5 N2 O5 | | SMILES: | O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F | | InChi: | InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28) | | Synonyms: | 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid | | Definition date: | 2008-03-10 | | Last modified: | 2020-06-17 | | Identifier: | 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid |
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 | | AVF | | Name: | 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid | | Formula: | C20 H17 Cl F3 N3 O4 | | SMILES: | Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N3CCC(C(=O)O)CC3 | | InChi: | InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31) | | Synonyms: | 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid | | Definition date: | 2008-03-11 | | Last modified: | 2020-06-17 | | Identifier: | 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid |
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 | | AVJ | | Name: | N,N,N-trimethyl-histidine | | Formula: | C9 H16 N3 O2 | | SMILES: | O=C(O)C(Cc1cncn1)[N+](C)(C)C | | InChi: | InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1 | | Synonyms: | Hercynine | | Definition date: | 2014-12-11 | | Last modified: | 2020-06-17 | | Release date: | 2015-01-28 | | Identifier: | (1S)-1-carboxy-2-(1H-imidazol-5-yl)-N,N,N-trimethylethanaminium |
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 | | AVN | | Name: | (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID | | Formula: | C5 H7 Cl N2 O3 | | SMILES: | ClC1=NOC(C(C(=O)O)N)C1 | | InChi: | InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1 | | Synonyms: | ACIVICIN | | Definition date: | 2007-09-24 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid |
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 | | AVR | | Name: | (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one | | Formula: | C13 H17 N3 O | | SMILES: | O=C(c1c2ccccn2nc1C(C)C)C(N)C | | InChi: | InChI=1S/C13H17N3O/c1-8(2)12-11(13(17)9(3)14)10-6-4-5-7-16(10)15-12/h4-9H,14H2,1-3H3/t9-/m1/s1 | | Synonyms: | (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one | | Definition date: | 2009-09-11 | | Last modified: | 2020-06-17 | | Identifier: | (2R)-2-amino-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one |
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 | | AVU | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl
[(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C15 H22 F N5 O12 P2 | | SMILES: | FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1 | | Synonyms: | arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR | | Definition date: | 2009-07-14 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | AVV | | Name: | [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl
[(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | Formula: | C15 H22 F N5 O13 P2 | | SMILES: | O=P(OCC1OCC(O)C1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(nc(F)nc23)N)C(O)C4O | | InChi: | InChI=1S/C15H22FN5O13P2/c16-15-19-12(17)8-13(20-15)21(4-18-8)14-11(25)10(24)7(33-14)3-32-36(28,29)34-35(26,27)31-2-6-9(23)5(22)1-30-6/h4-7,9-11,14,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,17,19,20)/t5-,6+,7+,9-,10+,11+,14+/m0/s1 | | Synonyms: | 2-fluoro-adenosine diphosphate ribose, 2F-ADPRI | | Definition date: | 2009-07-14 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | AXL | | Name: | 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID | | Formula: | C16 H21 N3 O5 S | | SMILES: | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc(O)cc2)N | | InChi: | InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1 | | Synonyms: | AMOXICILLIN, bound form | | Definition date: | 2002-05-07 | | Last modified: | 2020-06-17 | | Identifier: | (2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | AXO | | Name: | (1E)-N-hydroxyethanimine | | Formula: | C2 H5 N O | | SMILES: | N(/O)=CC | | InChi: | InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ | | Synonyms: | Acetaldoxime | | Definition date: | 2013-08-07 | | Last modified: | 2020-06-17 | | Release date: | 2014-05-28 | | Identifier: | (1E)-N-hydroxyethanimine |
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 | | AXT | | Name: | ASTAXANTHIN | | Formula: | C40 H52 O4 | | SMILES: | O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C(=O)C(O)CC1(C)C)C)C)C)C)C)C(C)(C)CC2O)C | | InChi: | InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 | | Synonyms: | 3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE | | Definition date: | 2001-08-10 | | Last modified: | 2020-06-17 | | Identifier: | (3S,3'S)-3,3'-dihydroxy-beta,beta-carotene-4,4'-dione |
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 | | T25 | | Name: | (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid | | Formula: | C18 H32 O3 | | SMILES: | O=C(O)CCCCCCC/C=CCC1OC1CCCCC | | InChi: | InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1 | | Synonyms: | 12R,13S-epoxy-9(Z)-octadecenoic acid | | Definition date: | 2007-10-10 | | Last modified: | 2020-06-17 | | Identifier: | (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid |
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 | | T27 | | Name: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile | | Formula: | C22 H18 N6 | | SMILES: | N#CC=Cc1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C | | InChi: | InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ | | Synonyms: | Rilpivirine | | Definition date: | 2007-11-21 | | Last modified: | 2020-06-17 | | Identifier: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile |
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 | | AYC | | Name: | ALAREMYCIN 2 | | Formula: | C8 H13 N O4 | | SMILES: | O=C(C(NC(=O)C)C)CCC(=O)O | | InChi: | InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13)/t5-/m1/s1 | | Synonyms: | (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID | | Definition date: | 2009-07-27 | | Last modified: | 2020-06-17 | | Identifier: | (5R)-5-(acetylamino)-4-oxohexanoic acid |
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 | | AYE | | Name: | prop-2-en-1-amine | | Formula: | C3 H7 N | | SMILES: | C=CCN | | InChi: | InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2 | | Synonyms: | ALLYLAMINE | | Definition date: | 2009-02-02 | | Last modified: | 2020-06-17 | | Identifier: | prop-2-en-1-amine |
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 | | AZ2 | | Name: | (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID | | Formula: | C20 H24 O7 S | | SMILES: | O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C(=O)O)C | | InChi: | InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1 | | Synonyms: | AZ 242 | | Definition date: | 2001-03-30 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-2-ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid |
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 | | T3P | | Name: | THYMIDINE-3'-PHOSPHATE | | Formula: | C10 H15 N2 O8 P | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO | | InChi: | InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 | | Synonyms: | ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE | | Definition date: | 1999-08-26 | | Last modified: | 2020-06-17 | | Identifier: | 3'-thymidylic acid |
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