 | | 152 | | Name: | CARNITINE | | Formula: | C7 H16 N O3 | | SMILES: | O=C(O)CC(O)C[N+](C)(C)C | | InChi: | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 | | Synonyms: | (3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM | | Definition date: | 2002-12-19 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium |
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 | | 9BZ | | Name: | (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid | | Formula: | C9 H15 N O2 S3 | | SMILES: | CC1(C)S[CH]2CS[CH](CS)N2[CH]1C(O)=O | | InChi: | InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m1/s1 | | Synonyms: | L-VC26 | | Definition date: | 2015-11-20 | | Last modified: | 2021-03-01 | | Release date: | 2016-06-01 | | Identifier: | (3~{R},5~{R},7~{a}~{S})-2,2-dimethyl-5-(sulfanylmethyl)-3,5,7,7~{a}-tetrahydro-[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid |
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 | | 167 | | Name: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID | | Formula: | C23 H28 N2 O4 | | SMILES: | O=C(O)C(C2c1ccc(cc1CC2O)c3cccc(OC)c3)CCCCC(=[N@H])N | | InChi: | InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1 | | Synonyms: | GR167088 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | (2R,7E)-7-amino-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-iminoheptanoic acid |
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 | | 16Z | | Name: | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol | | Formula: | C13 H19 N O3 | | SMILES: | OC2C(c1ccc(OC)cc1)N(C)C(C)C2O | | InChi: | InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1 | | Synonyms: | 4-epi-(+)-Codonopsinine | | Definition date: | 2013-03-08 | | Last modified: | 2021-03-01 | | Release date: | 2013-09-18 | | Identifier: | (2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol |
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 | | 173 | | Name: | BENZOYL-FORMIC ACID | | Formula: | C8 H6 O3 | | SMILES: | O=C(C(=O)O)c1ccccc1 | | InChi: | InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) | | Synonyms: | OXO(PHENYL)ACETIC ACID | | Definition date: | 2004-04-09 | | Last modified: | 2021-03-01 | | Identifier: | oxo(phenyl)acetic acid |
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 | | 9D9 | | Name: | [5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid | | Formula: | C11 H15 F2 N4 O4 P | | SMILES: | OP(O)(=O)C(CCCCc1c2c(nc1)C(NC(=N2)N)=O)(F)F | | InChi: | InChI=1S/C11H15F2N4O4P/c12-11(13,22(19,20)21)4-2-1-3-6-5-15-8-7(6)16-10(14)17-9(8)18/h5,15H,1-4H2,(H2,19,20,21)(H3,14,16,17,18) | | Synonyms: | DFPP-DG | | Definition date: | 2009-02-09 | | Last modified: | 2021-03-01 | | Identifier: | [5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-1,1-difluoropentyl]phosphonic acid |
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 | | 17S | | Name: | N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine | | Formula: | C15 H21 N3 O6 S | | SMILES: | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2 | | InChi: | InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1 | | Synonyms: | 4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone | | Definition date: | 2010-05-03 | | Last modified: | 2021-03-01 | | Identifier: | N-{[(2E)-2-(4-methoxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine |
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 | | 180 | | Name: | 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID | | Formula: | C22 H26 N4 O5 S3 | | SMILES: | O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4 | | InChi: | InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1 | | Synonyms: | MERCK L739758 | | Definition date: | 2004-07-20 | | Last modified: | 2021-03-01 | | Identifier: | 3-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine |
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 | | 184 | | Name: | 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID | | Formula: | C26 H28 O3 | | SMILES: | O=C(O)c2ccc1cc(ccc1c2)C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C | | InChi: | InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1 | | Synonyms: | BMS184394 | | Definition date: | 2000-08-08 | | Last modified: | 2021-03-01 | | Identifier: | 6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid |
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 | | 18S | | Name: | N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine | | Formula: | C15 H21 N3 O5 S | | SMILES: | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C | | InChi: | InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1 | | Synonyms: | 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone | | Definition date: | 2010-05-03 | | Last modified: | 2021-03-01 | | Identifier: | N-{[(2E)-2-(4-methylbenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine |
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 | | 216 | | Name: | [4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYDRO-5,6-DI(HYDROXY)-1,3-DI(ALLYL)-4,7-BISPHENYLMETHYL)-2H-1,3-DIAZEPINONE | | Formula: | C25 H30 N2 O3 | | SMILES: | O=C1N(C(C(O)C(O)C(N1C/C=C)Cc2ccccc2)Cc3ccccc3)CC=C | | InChi: | InChI=1S/C25H30N2O3/c1-3-15-26-21(17-19-11-7-5-8-12-19)23(28)24(29)22(27(16-4-2)25(26)30)18-20-13-9-6-10-14-20/h3-14,21-24,28-29H,1-2,15-18H2/t21-,22-,23+,24+/m1/s1 | | Synonyms: | XK216 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-diprop-2-en-1-yl-1,3-diazepan-2-one |
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 | | 21N | | Name: | N-{[(2E)-2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazino]carbonothioyl}-beta-D-glucopyranosylamine | | Formula: | C15 H18 F3 N3 O5 S | | SMILES: | S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C(F)(F)F | | InChi: | InChI=1S/C15H18F3N3O5S/c16-15(17,18)8-3-1-7(2-4-8)5-19-21-14(27)20-13-12(25)11(24)10(23)9(6-22)26-13/h1-5,9-13,22-25H,6H2,(H2,20,21,27)/b19-5+/t9-,10-,11+,12-,13-/m1/s1 | | Synonyms: | 4-trifluoromethylbenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone | | Definition date: | 2010-05-03 | | Last modified: | 2021-03-01 | | Identifier: | N-({(2E)-2-[4-(trifluoromethyl)benzylidene]hydrazinyl}carbothioyl)-beta-D-glucopyranosylamine |
|
 | | 9FR | | Name: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione | | Formula: | C25 H32 O5 | | SMILES: | C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O | | InChi: | InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1 | | Synonyms: | Preandiloid B | | Definition date: | 2018-04-11 | | Last modified: | 2021-03-01 | | Release date: | 2018-07-18 | | Identifier: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione |
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 | | 9FU | | Name: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione | | Formula: | C25 H30 O5 | | SMILES: | C1(=O)C=CC2(C(C1(C)C)CCC5(C)C2CC4(C3=C(C(OC3)=O)C(C(=C4O5)C)=O)C)C | | InChi: | InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1 | | Synonyms: | Preandiloid C | | Definition date: | 2018-04-11 | | Last modified: | 2021-03-01 | | Release date: | 2018-07-18 | | Identifier: | (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione |
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 | | 223 | | Name: | (3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL | | Formula: | C12 H17 N5 O2 | | SMILES: | OCC3CN(Cc2cnc1c2ncnc1N)CC3O | | InChi: | InChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1 | | Synonyms: | 4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A | | Definition date: | 2006-10-24 | | Last modified: | 2021-03-01 | | Identifier: | (3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol |
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 | | 9G9 | | Name: | 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole) | | Formula: | C20 H22 O4 | | SMILES: | O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3 | | InChi: | InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+ | | Synonyms: | Machilin A | | Definition date: | 2018-04-17 | | Last modified: | 2021-03-01 | | Release date: | 2019-07-24 | | Identifier: | 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole) |
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 | | 22F | | Name: | (4-fluorophenyl)(pyridin-4-yl)methanone | | Formula: | C12 H8 F N O | | SMILES: | O=C(c1ccc(F)cc1)c2ccncc2 | | InChi: | InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H | | Synonyms: | 4-(4-fluorobenzoyl)pyridine | | Definition date: | 2009-01-20 | | Last modified: | 2021-03-01 | | Identifier: | (4-fluorophenyl)(pyridin-4-yl)methanone |
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 | | 22N | | Name: | (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | | Formula: | C14 H24 N2 O4 | | SMILES: | O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1 | | InChi: | InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13-/m0/s1 | | Synonyms: | stereomutated oseltamivir carboxylate | | Definition date: | 2013-08-23 | | Last modified: | 2021-03-01 | | Release date: | 2014-02-12 | | Identifier: | (3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
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 | | 230 | | Name: | (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE | | Formula: | C24 H22 Cl F N4 O4 | | SMILES: | Clc1ccc(cc1)NC(=O)N2CC(OC)CC2C(=O)Nc3c(F)cc(cc3)N4C=CC=CC4=O | | InChi: | InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1 | | Synonyms: | PD-0348292 | | Definition date: | 2007-04-26 | | Last modified: | 2021-03-01 | | Identifier: | (2R,4R)-N~1~-(4-chlorophenyl)-N~2~-[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide |
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 | | 234 | | Name: | 5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID | | Formula: | C21 H16 F N O7 | | SMILES: | O=C(O)c3noc(c2c(F)ccc(/C=C/COc1cccc(O)c1C(=O)OC)c2)c3 | | InChi: | InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+ | | Synonyms: | COMPOUND 9 | | Definition date: | 2003-07-22 | | Last modified: | 2021-03-01 | | Identifier: | 5-(2-fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)isoxazole-3-carboxylic acid |
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 | | 23W | | Name: | methyl 2-(hydroxymethyl)prop-2-enoate | | Formula: | C5 H8 O3 | | SMILES: | O=C(OC)/C(=C)CO | | InChi: | InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h6H,1,3H2,2H3 | | Synonyms: | methyl 2-(hydroxymethyl)acrylate | | Definition date: | 2013-08-26 | | Last modified: | 2021-03-01 | | Release date: | 2014-06-25 | | Identifier: | methyl 2-(hydroxymethyl)prop-2-enoate |
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 | | 240 | | Name: | (2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID | | Formula: | C28 H24 F3 N O6 | | SMILES: | O=C(O)C(Oc1ccccc1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C | | InChi: | InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1 | | Synonyms: | MRL20 | | Definition date: | 2007-06-15 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-2-[2-({1-[(4-methoxyphenyl)carbonyl]-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl}methyl)phenoxy]propanoic acid |
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 | | 241 | | Name: | (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID | | Formula: | C28 H24 F3 N O6 | | SMILES: | O=C(O)C(Oc1cccc(c1)Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C | | InChi: | InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1 | | Synonyms: | MRL24 | | Definition date: | 2007-06-25 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-2-[3-({1-[(4-methoxyphenyl)carbonyl]-2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl}methyl)phenoxy]propanoic acid |
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 | | 242 | | Name: | 3-(2-AMINOQUINAZOLIN-6-YL)-4-METHYL-N-[3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE | | Formula: | C23 H17 F3 N4 O | | SMILES: | FC(F)(F)c1cccc(c1)NC(=O)c4cc(c3cc2c(nc(nc2)N)cc3)c(cc4)C | | InChi: | InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30) | | Synonyms: | AMINOQUINAZOLINE 1 | | Definition date: | 2007-01-09 | | Last modified: | 2021-03-01 | | Identifier: | 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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 | | 9J6 | | Name: | 6-ethoxy-6-oxohexanoic acid | | Formula: | C8 H14 O4 | | SMILES: | O=C(O)CCCCC(=O)OCC | | InChi: | InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10) | | Synonyms: | Adipic acid monoethyl ester | | Definition date: | 2018-05-02 | | Last modified: | 2021-03-01 | | Release date: | 2018-09-12 | | Identifier: | 6-ethoxy-6-oxohexanoic acid |
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