 | | 04N | | 表記: | 2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranose | | 組成式: | C13 H17 N O5 | | SMILES: | O1C(O)C(N)C(O)C2OC(OCC12)c3ccccc3 | | InChi: | InChI=1S/C13H17NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15-16H,6,14H2/t8-,9-,10-,11-,12+,13-/m1/s1 | | 定義日: | 2012-07-26 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-08-07 | | 識別子（ID）: | 2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranose |
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 | | 04O | | 表記: | 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose | | 組成式: | C15 H21 N O5 | | SMILES: | O1C(O)C(N)C(O)C2OC(OCC12)CCc3ccccc3 | | InChi: | InChI=1S/C15H21NO5/c16-12-13(17)14-10(20-15(12)18)8-19-11(21-14)7-6-9-4-2-1-3-5-9/h1-5,10-15,17-18H,6-8,16H2/t10-,11-,12-,13-,14-,15+/m1/s1 | | 定義日: | 2012-07-26 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-08-07 | | 識別子（ID）: | 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose |
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 | | Z0B | | 表記: | thieno[2,3-c][2,6]naphthyridine | | 組成式: | C10 H6 N2 S | | SMILES: | n2cc1ccncc1c3c2scc3 | | InChi: | InChI=1S/C10H6N2S/c1-3-11-6-9-7(1)5-12-10-8(9)2-4-13-10/h1-6H | | 定義日: | 2013-04-09 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-05-22 | | 識別子（ID）: | thieno[2,3-c][2,6]naphthyridine |
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 | | XKL | | 表記: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide | | 組成式: | C18 H15 N3 O7 | | SMILES: | O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NCC | | InChi: | InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24) | | 定義日: | 2013-05-30 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-10-23 | | 識別子（ID）: | 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide |
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 | | Z0W | | 表記: | 5H-pyrimido[5,4-b]indole | | 組成式: | C10 H7 N3 | | SMILES: | n1cc3c(nc1)c2c(cccc2)n3 | | InChi: | InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H | | 定義日: | 2013-04-09 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-05-22 | | 識別子（ID）: | 5H-pyrimido[5,4-b]indole |
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 | | 056 | | 表記: | 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID | | 組成式: | C15 H12 Cl2 O2 S | | SMILES: | Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2 | | InChi: | InChI=1S/C15H12Cl2O2S/c16-13-5-4-12(14(17)7-13)9-20-8-10-2-1-3-11(6-10)15(18)19/h1-7H,8-9H2,(H,18,19) | | 定義日: | 2011-06-04 | | 最終更新日: | 2014-09-05 | | 識別子（ID）: | 3-{[(2,4-dichlorobenzyl)sulfanyl]methyl}benzoic acid |
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 | | T9H | | 表記: | 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide | | 組成式: | C31 H29 F N6 O4 S2 | | SMILES: | O=S(=O)(N5CCN(c4ccc(C(=O)NC(C(=O)Nc1ccncc1)Cc3c2ccccc2nc3)c(F)c4)CC5)c6sccc6 | | InChi: | InChI=1S/C31H29FN6O4S2/c32-26-19-23(37-13-15-38(16-14-37)44(41,42)29-6-3-17-43-29)7-8-25(26)30(39)36-28(31(40)35-22-9-11-33-12-10-22)18-21-20-34-27-5-2-1-4-24(21)27/h1-12,17,19-20,28,34H,13-16,18H2,(H,36,39)(H,33,35,40)/t28-/m1/s1 | | 定義日: | 2012-10-08 | | 最終更新日: | 2014-09-05 | | 公開日: | 2014-04-02 | | 識別子（ID）: | Nalpha-{2-fluoro-4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]benzoyl}-N-pyridin-4-yl-D-tryptophanamide |
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 | | Q0B | | 表記: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | | 組成式: | C22 H22 Cl N5 O2 | | SMILES: | Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N | | InChi: | InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29) | | 定義日: | 2014-03-21 | | 最終更新日: | 2014-09-05 | | 公開日: | 2014-08-13 | | 識別子（ID）: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
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 | | NXG | | 表記: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL | | 組成式: | C19 H27 I N2 O2 | | SMILES: | Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2 | | InChi: | InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3 | | 定義日: | 2012-01-30 | | 最終更新日: | 2014-09-05 | | 識別子（ID）: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol |
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 | | Z21 | | 表記: | 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine | | 組成式: | C10 H9 Br N6 O | | SMILES: | Brc1ncc2nc(n(c2c1)CC)c3nonc3N | | InChi: | InChI=1S/C10H9BrN6O/c1-2-17-6-3-7(11)13-4-5(6)14-10(17)8-9(12)16-18-15-8/h3-4H,2H2,1H3,(H2,12,16) | | 定義日: | 2013-08-21 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-10-09 | | 識別子（ID）: | 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine |
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 | | WOP | | 表記: | 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid | | 組成式: | C26 H25 N3 O6 | | SMILES: | O=C(NCc1ccccc1)C(c2ccccc2)NC(=O)N(C)Cc3ccc4OCOc4c3C(=O)O | | InChi: | InChI=1S/C26H25N3O6/c1-29(15-19-12-13-20-23(35-16-34-20)21(19)25(31)32)26(33)28-22(18-10-6-3-7-11-18)24(30)27-14-17-8-4-2-5-9-17/h2-13,22H,14-16H2,1H3,(H,27,30)(H,28,33)(H,31,32)/t22-/m0/s1 | | 定義日: | 2013-11-14 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-11-27 | | 識別子（ID）: | 5-{[{[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid |
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 | | K9S | | 表記: | 1-(1-BENZOTHIOPHEN-3-YL)METHANAMINE | | 組成式: | C9 H9 N S | | SMILES: | s2c1ccccc1c(c2)CN | | InChi: | InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2 | | 定義日: | 2011-12-08 | | 最終更新日: | 2014-09-05 | | 識別子（ID）: | 1-(1-benzothiophen-3-yl)methanamine |
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 | | ZO6 | | 表記: | thieno[3,2-c][2,6]naphthyridine | | 組成式: | C10 H6 N2 S | | SMILES: | n2cc1ccncc1c3sccc23 | | InChi: | InChI=1S/C10H6N2S/c1-3-11-6-8-7(1)5-12-9-2-4-13-10(8)9/h1-6H | | 定義日: | 2013-04-09 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-05-22 | | 識別子（ID）: | thieno[3,2-c][2,6]naphthyridine |
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 | | P74 | | 表記: | TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE | | 組成式: | C24 H36 I N3 O3 | | SMILES: | O=C(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2 | | InChi: | InChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30) | | 定義日: | 2012-01-30 | | 最終更新日: | 2014-09-05 | | 識別子（ID）: | tert-butyl [3-(3-{[4-(diethylamino)piperidin-1-yl]methyl}-4-hydroxy-5-iodophenyl)prop-2-yn-1-yl]carbamate |
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 | | ZO8 | | 表記: | thieno[2,3-c][2,7]naphthyridine | | 組成式: | C10 H6 N2 S | | SMILES: | n2cc1cnccc1c3c2scc3 | | InChi: | InChI=1S/C10H6N2S/c1-3-11-5-7-6-12-10-9(8(1)7)2-4-13-10/h1-6H | | 定義日: | 2013-04-09 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-05-22 | | 識別子（ID）: | thieno[2,3-c][2,7]naphthyridine |
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 | | ZO9 | | 表記: | 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine | | 組成式: | C13 H13 N5 O | | SMILES: | n1onc(N)c1c2nc4c(n2CC3CC3)cccc4 | | InChi: | InChI=1S/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-3-1-2-4-10(9)18(13)7-8-5-6-8/h1-4,8H,5-7H2,(H2,14,17) | | 定義日: | 2013-08-22 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-10-09 | | 識別子（ID）: | 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine |
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 | | 05R | | 表記: | 2-(3,4-dichlorophenyl)ethanoic acid | | 組成式: | C8 H6 Cl2 O2 | | SMILES: | Clc1ccc(cc1Cl)CC(=O)O | | InChi: | InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12) | | 定義日: | 2012-10-26 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-03-27 | | 識別子（ID）: | (3,4-dichlorophenyl)acetic acid |
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 | | SV1 | | 表記: | 2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate | | 組成式: | C17 H17 N O3 | | SMILES: | O=C(OCCc1ccccc1)Cc2c(cc(N)cc2)C=O | | InChi: | InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2 | | 定義日: | 2012-12-04 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-02-08 | | 識別子（ID）: | 2-phenylethyl (4-amino-2-formylphenyl)acetate |
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 | | UW2 | | 表記: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol | | 組成式: | C21 H22 N6 O2 | | SMILES: | n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N | | InChi: | InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24) | | 定義日: | 2014-07-14 | | 最終更新日: | 2014-09-05 | | 公開日: | 2014-08-27 | | 識別子（ID）: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol |
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 | | Q16 | | 表記: | 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | | 組成式: | C19 H27 N5 O2 | | SMILES: | n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C | | InChi: | InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m1/s1 | | 定義日: | 2013-08-22 | | 最終更新日: | 2014-09-05 | | 公開日: | 2014-04-02 | | 識別子（ID）: | 6-({[(3S,5R)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine |
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 | | ODO | | 表記: | 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol | | 組成式: | C8 H9 N O3 | | SMILES: | N(/O)=C(c1ccc(O)cc1O)C | | InChi: | InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+ | | 定義日: | 2012-10-05 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-06-26 | | 識別子（ID）: | 4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol |
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 | | Z3R | | 表記: | 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide | | 組成式: | C11 H8 N2 O2 S3 | | SMILES: | O=S(=O)(N)c3scc(c1nc2ccccc2s1)c3 | | InChi: | InChI=1S/C11H8N2O2S3/c12-18(14,15)10-5-7(6-16-10)11-13-8-3-1-2-4-9(8)17-11/h1-6H,(H2,12,14,15) | | 定義日: | 2012-05-14 | | 最終更新日: | 2014-09-05 | | 公開日: | 2013-03-27 | | 識別子（ID）: | 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide |
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 | | PMQ | | 表記: | benzylcarbamic acid | | 組成式: | C8 H9 N O2 | | SMILES: | O=C(O)NCc1ccccc1 | | InChi: | InChI=1S/C8H9NO2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11) | | 定義日: | 2012-03-15 | | 最終更新日: | 2014-09-05 | | 識別子（ID）: | benzylcarbamic acid |
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 | | P85 | | 表記: | N-[(4-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide | | 組成式: | C25 H27 F N2 O | | SMILES: | Fc1ccc(cc1)CNC(=O)C4CCN(C(c3c2ccccc2ccc3)C)CC4 | | InChi: | InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1 | | 定義日: | 2014-01-29 | | 最終更新日: | 2014-09-05 | | 公開日: | 2014-04-23 | | 識別子（ID）: | N-(4-fluorobenzyl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide |
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 | | P86 | | 表記: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL | | 組成式: | C16 H24 I2 N2 O | | SMILES: | Ic1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2 | | InChi: | InChI=1S/C16H24I2N2O/c1-3-20(4-2)14-5-7-19(8-6-14)11-12-9-13(17)10-15(18)16(12)21/h9-10,14,21H,3-8,11H2,1-2H3 | | 定義日: | 2012-01-30 | | 最終更新日: | 2014-09-05 | | 識別子（ID）: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-4,6-diiodophenol |
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