 | | A7I | | 表記: | 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE | | 組成式: | C15 H24 Cl N3 O3 S2 | | SMILES: | O=C(NCCS(=O)(=O)NC1CCN(C(C)C)CC1)c2sc(Cl)cc2 | | InChi: | InChI=1S/C15H24ClN3O3S2/c1-11(2)19-8-5-12(6-9-19)18-24(21,22)10-7-17-15(20)13-3-4-14(16)23-13/h3-4,11-12,18H,5-10H2,1-2H3,(H,17,20) | | 定義日: | 2011-11-14 | | 最終更新日: | 2014-04-30 | | 識別子（ID）: | 5-chloro-N-(2-{[1-(1-methylethyl)piperidin-4-yl]sulfamoyl}ethyl)thiophene-2-carboxamide |
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 | | JUS | | 表記: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL | | 組成式: | C19 H21 N O2 | | SMILES: | N#Cc2c(Oc1ccc(cc1O)CCCCCC)cccc2 | | InChi: | InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3 | | 定義日: | 2013-05-15 | | 最終更新日: | 2014-04-29 | | 公開日: | 2013-06-05 | | 識別子（ID）: | 2-(4-hexyl-2-hydroxyphenoxy)benzonitrile |
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 | | 1X6 | | 表記: | O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE | | 組成式: | C6 H10 N2 O4 | | SMILES: | O=C(OCC(C(=O)O)N)C=CN | | InChi: | InChI=1S/C6H10N2O4/c7-2-1-5(9)12-3-4(8)6(10)11/h1-2,4H,3,7-8H2,(H,10,11)/b2-1+/t4-/m0/s1 | | 定義日: | 2011-06-23 | | 最終更新日: | 2014-04-29 | | 識別子（ID）: | O-[(2E)-3-aminoprop-2-enoyl]-L-serine |
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 | | 676 | | 表記: | N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE | | 組成式: | C22 H22 F N5 O2 | | SMILES: | Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4 | | InChi: | InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1 | | 定義日: | 2013-07-29 | | 最終更新日: | 2014-04-29 | | 公開日: | 2013-10-30 | | 識別子（ID）: | N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoropyridin-4-yl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide |
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 | | 3EB | | 表記: | 3-(2-CARBOXYETHYL)BENZOIC ACID | | 組成式: | C10 H10 O4 | | SMILES: | O=C(O)c1cccc(c1)CCC(=O)O | | InChi: | InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14) | | 定義日: | 2013-05-28 | | 最終更新日: | 2014-04-29 | | 公開日: | 2013-09-18 | | 識別子（ID）: | 3-(2-carboxyethyl)benzoic acid |
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 | | D0T | | 表記: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | 組成式: | C29 H30 N2 O7 | | SMILES: | O=C(NCc1ccccc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C29H30N2O7/c1-31(16-20-9-5-6-10-23(20)28(34)30-15-19-7-3-2-4-8-19)17-21-11-13-24-27(26(21)29(35)36)37-18-22(38-24)12-14-25(32)33/h2-11,13,22H,12,14-18H2,1H3,(H,30,34)(H,32,33)(H,35,36)/t22-/m0/s1 | | 定義日: | 2013-11-13 | | 最終更新日: | 2014-04-29 | | 公開日: | 2013-11-20 | | 識別子（ID）: | (2S)-6-({[2-(benzylcarbamoyl)benzyl](methyl)amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
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 | | ZT0 | | 表記: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)-N-{2-[(4-METHOXYBENZYL)CARBAMOYL]BENZYL}-N-METHYLMETHANAMINIUM | | 組成式: | C26 H27 N2 O6 | | SMILES: | O=C(NCc1ccc(OC)cc1)c2ccccc2C[NH+](C)Cc3ccc4OCOc4c3C(=O)O | | InChi: | InChI=1S/C26H26N2O6/c1-28(15-19-9-12-22-24(34-16-33-22)23(19)26(30)31)14-18-5-3-4-6-21(18)25(29)27-13-17-7-10-20(32-2)11-8-17/h3-12H,13-16H2,1-2H3,(H,27,29)(H,30,31)/p+1 | | 定義日: | 2011-07-01 | | 最終更新日: | 2014-04-28 | | 識別子（ID）: | (4-carboxy-1,3-benzodioxol-5-yl)-N-{2-[(4-methoxybenzyl)carbamoyl]benzyl}-N-methylmethanaminium |
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 | | VXO | | 表記: | 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid | | 組成式: | C25 H28 N2 O5 | | SMILES: | O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc4c3ccccc3nc4 | | InChi: | InChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1 | | 定義日: | 2013-12-22 | | 最終更新日: | 2014-04-28 | | 公開日: | 2014-01-08 | | 識別子（ID）: | 6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
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 | | L0Y | | 表記: | 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | 組成式: | C26 H32 N2 O5 | | SMILES: | O=C(NCC1CCCCC1)c2ccccc2CN(C)Cc4ccc3OCCOc3c4C(=O)O | | InChi: | InChI=1S/C26H32N2O5/c1-28(17-20-11-12-22-24(23(20)26(30)31)33-14-13-32-22)16-19-9-5-6-10-21(19)25(29)27-15-1-7-3-2-4-8-18/h5-6,9-12,18H,2-4,7-8,13-17H2,1H3,(H,27,29)(H,30,31) | | 定義日: | 2013-12-23 | | 最終更新日: | 2014-04-28 | | 公開日: | 2014-01-08 | | 識別子（ID）: | 6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
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 | | M87 | | 表記: | 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine | | 組成式: | C18 H18 F N3 | | SMILES: | Fc1cccc(c1)CCNCc2cc3nc(ccc3cc2)N | | InChi: | InChI=1S/C18H18FN3/c19-16-3-1-2-13(10-16)8-9-21-12-14-4-5-15-6-7-18(20)22-17(15)11-14/h1-7,10-11,21H,8-9,12H2,(H2,20,22) | | 定義日: | 2013-10-08 | | 最終更新日: | 2014-04-28 | | 公開日: | 2014-02-19 | | 識別子（ID）: | 7-({[2-(3-fluorophenyl)ethyl]amino}methyl)quinolin-2-amine |
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 | | QMR | | 表記: | VARENICLINE | | 組成式: | C13 H13 N3 | | SMILES: | n1c2cc3c(cc2ncc1)C4CNCC3C4 | | InChi: | InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+ | | 定義日: | 2012-01-19 | | 最終更新日: | 2014-04-28 | | 識別子（ID）: | (6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline |
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 | | R9P | | 表記: | 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one | | 組成式: | C22 H20 Br Cl N4 O2 | | SMILES: | Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)N3)ccc(Br)c4 | | InChi: | InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29) | | 定義日: | 2012-03-05 | | 最終更新日: | 2014-04-28 | | 公開日: | 2013-01-11 | | 識別子（ID）: | 8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one |
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 | | W8X | | 表記: | {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | 組成式: | C16 H13 Br Cl N O4 | | SMILES: | Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O | | InChi: | InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21) | | 定義日: | 2013-07-11 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid |
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 | | 2RW | | 表記: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate | | 組成式: | C15 H23 N5 O12 P2 | | SMILES: | O=P(OCC1OCCC1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C15H23N5O12P2/c16-13-10-14(18-5-17-13)20(6-19-10)15-12(23)11(22)9(31-15)4-30-34(26,27)32-33(24,25)29-3-8-7(21)1-2-28-8/h5-9,11-12,15,21-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,9+,11+,12+,15+/m0/s1 | | 定義日: | 2014-01-14 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | M15 | | 表記: | {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | 組成式: | C16 H12 Cl F I N O4 | | SMILES: | O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2F | | InChi: | InChI=1S/C16H12ClFINO4/c17-10-2-4-12(14(5-10)24-8-15(21)22)16(23)20-7-9-1-3-11(19)6-13(9)18/h1-6H,7-8H2,(H,20,23)(H,21,22) | | 定義日: | 2013-07-16 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid |
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 | | 2TK | | 表記: | 2-(2-bromophenoxy)-5-hexylphenol | | 組成式: | C18 H21 Br O2 | | SMILES: | Brc2ccccc2Oc1ccc(cc1O)CCCCCC | | InChi: | InChI=1S/C18H21BrO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3 | | 定義日: | 2014-01-29 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | 2-(2-bromophenoxy)-5-hexylphenol |
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 | | 1MU | | 表記: | 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid | | 組成式: | C14 H13 N O6 S2 | | SMILES: | O=S(=O)(c1c(scc1)C(=O)O)NCCc2ccc(C(=O)O)cc2 | | InChi: | InChI=1S/C14H13NO6S2/c16-13(17)10-3-1-9(2-4-10)5-7-15-23(20,21)11-6-8-22-12(11)14(18)19/h1-4,6,8,15H,5,7H2,(H,16,17)(H,18,19) | | 定義日: | 2013-04-02 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | 3-{[2-(4-carboxyphenyl)ethyl]sulfamoyl}thiophene-2-carboxylic acid |
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 | | 1RU | | 表記: | 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine | | 組成式: | C23 H22 Cl2 F N5 O2 | | SMILES: | Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C | | InChi: | InChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1 | | 定義日: | 2013-05-10 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | 7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine |
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 | | 1WW | | 表記: | {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | 組成式: | C16 H13 Cl I N O4 | | SMILES: | O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(I)cc2 | | InChi: | InChI=1S/C16H13ClINO4/c17-11-3-6-13(14(7-11)23-9-15(20)21)16(22)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H,19,22)(H,20,21) | | 定義日: | 2013-07-16 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid |
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 | | 1WX | | 表記: | {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | 組成式: | C16 H9 Br Cl F4 N O4 | | SMILES: | Fc1c(c(F)c(F)c(Br)c1F)CNC(=O)c2ccc(Cl)cc2OCC(=O)O | | InChi: | InChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25) | | 定義日: | 2013-07-17 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid |
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 | | AXZ | | 表記: | 2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid | | 組成式: | C11 H18 N2 O5 S | | SMILES: | O=C(O)C(NS(O)(O)c1ccc(cc1)CCN)CO | | InChi: | InChI=1S/C11H18N2O5S/c12-6-5-8-1-3-9(4-2-8)19(17,18)13-10(7-14)11(15)16/h1-4,10,13-14,17-18H,5-7,12H2,(H,15,16)/t10-/m0/s1 | | 定義日: | 2014-03-05 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | N-{[4-(2-aminoethyl)phenyl](dihydroxy)-lambda~4~-sulfanyl}-L-serine |
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 | | FU0 | | 表記: | 2-(furan-2-yl)ethyl hydrogen carbonate | | 組成式: | C7 H8 O4 | | SMILES: | O=C(OCCc1occc1)O | | InChi: | InChI=1S/C7H8O4/c8-7(9)11-5-3-6-2-1-4-10-6/h1-2,4H,3,5H2,(H,8,9) | | 定義日: | 2014-03-05 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | 2-(furan-2-yl)ethyl hydrogen carbonate |
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 | | 2CQ | | 表記: | 4-chloro-5-methylbenzene-1,2-diamine | | 組成式: | C7 H9 Cl N2 | | SMILES: | Clc1cc(c(N)cc1C)N | | InChi: | InChI=1S/C7H9ClN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3 | | 定義日: | 2013-09-20 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | 4-chloro-5-methylbenzene-1,2-diamine |
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 | | 2E9 | | 表記: | 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea | | 組成式: | C18 H22 Cl N3 O2 S | | SMILES: | O=C(NCCCNCc1cc(Cl)cc(c1O)C/C=C)Nc2ccsc2 | | InChi: | InChI=1S/C18H22ClN3O2S/c1-2-4-13-9-15(19)10-14(17(13)23)11-20-6-3-7-21-18(24)22-16-5-8-25-12-16/h2,5,8-10,12,20,23H,1,3-4,6-7,11H2,(H2,21,22,24) | | 定義日: | 2013-09-27 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea |
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 | | 2EB | | 表記: | 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea | | 組成式: | C15 H17 Cl I N3 O2 S | | SMILES: | O=C(NCCCNCc1cc(Cl)cc(I)c1O)Nc2ccsc2 | | InChi: | InChI=1S/C15H17ClIN3O2S/c16-11-6-10(14(21)13(17)7-11)8-18-3-1-4-19-15(22)20-12-2-5-23-9-12/h2,5-7,9,18,21H,1,3-4,8H2,(H2,19,20,22) | | 定義日: | 2013-09-27 | | 最終更新日: | 2014-04-25 | | 公開日: | 2014-04-30 | | 識別子（ID）: | 1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea |
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