 | | 0MT | | 表記: | 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid | | 組成式: | C24 H16 N4 O5 | | SMILES: | OC(=O)c1ccc(cc1)N2[CH](c3ccc(cc3)[N+]([O-])=O)c4c([nH]nc4c5ccccc5)C2=O | | InChi: | InChI=1S/C24H16N4O5/c29-23-21-19(20(25-26-21)14-4-2-1-3-5-14)22(15-6-12-18(13-7-15)28(32)33)27(23)17-10-8-16(9-11-17)24(30)31/h1-13,22H,(H,25,26)(H,30,31)/t22-/m1/s1 | | 定義日: | 2012-03-05 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid |
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 | | 0MV | | 表記: | (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione | | 組成式: | C18 H15 N3 O2 | | SMILES: | O=C2c1c(cccc1)NC(=O)C(N2)Cc4c3ccccc3nc4 | | InChi: | InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/t16-/m0/s1 | | 定義日: | 2012-03-07 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | (3S)-3-(1H-indol-3-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione |
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 | | 0NH | | 表記: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine | | 組成式: | C15 H19 N5 O2 S | | SMILES: | O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C | | InChi: | InChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17) | | 定義日: | 2012-03-16 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine |
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 | | 0NL | | 表記: | tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate | | 組成式: | C18 H23 N5 O2 | | SMILES: | O=C(OC(C)(C)C)NC4CCC(n3cnc2cnc1nccc1c23)C4 | | InChi: | InChI=1S/C18H23N5O2/c1-18(2,3)25-17(24)22-11-4-5-12(8-11)23-10-21-14-9-20-16-13(15(14)23)6-7-19-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,19,20)(H,22,24)/t11-,12-/m1/s1 | | 定義日: | 2012-03-19 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate |
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 | | 0NT | | 表記: | [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone | | 組成式: | C21 H28 N6 O | | SMILES: | O=C(N4CCC(n1c2c3ccnc3ncc2nc1)CC4)C5N(C(C)C)CCC5 | | InChi: | InChI=1S/C21H28N6O/c1-14(2)26-9-3-4-18(26)21(28)25-10-6-15(7-11-25)27-13-24-17-12-23-20-16(19(17)27)5-8-22-20/h5,8,12-15,18H,3-4,6-7,9-11H2,1-2H3,(H,22,23)/t18-/m0/s1 | | 定義日: | 2012-03-27 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone |
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 | | 0NU | | 表記: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile | | 組成式: | C16 H16 N6 O | | SMILES: | O=C(N4CCCC(n1c2c3ccnc3ncc2nc1)C4)CC#N | | InChi: | InChI=1S/C16H16N6O/c17-5-3-14(23)21-7-1-2-11(9-21)22-10-20-13-8-19-16-12(15(13)22)4-6-18-16/h4,6,8,10-11H,1-3,7,9H2,(H,18,19)/t11-/m1/s1 | | 定義日: | 2012-03-27 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile |
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 | | 0NV | | 表記: | 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine | | 組成式: | C20 H21 N5 | | SMILES: | n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)c4)ccn5 | | InChi: | InChI=1S/C20H21N5/c1-2-4-15(5-3-1)13-24-10-7-16(8-11-24)25-14-23-18-12-22-20-17(19(18)25)6-9-21-20/h1-6,9,12,14,16H,7-8,10-11,13H2,(H,21,22) | | 定義日: | 2012-03-27 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine |
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 | | 0S5 | | 表記: | N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide | | 組成式: | C22 H29 N3 O5 | | SMILES: | O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)CN(O)C=O)CCC3 | | InChi: | InChI=1S/C22H29N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h1-3,9-10,15-16,18-19,30H,4-8,11-14H2,(H,23,27,28)/t18-,19+/m1/s1 | | 定義日: | 2012-05-16 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide |
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 | | A99 | | 表記: | 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine | | 組成式: | C18 H23 N6 O15 P3 | | SMILES: | [O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O)C | | InChi: | InChI=1S/C18H23N6O15P3/c1-9(10-4-2-3-5-11(10)24(27)28)37-41(31,32)39-42(33,34)38-40(29,30)35-6-12-14(25)15(26)18(36-12)23-8-22-13-16(19)20-7-21-17(13)23/h2-5,7-9,12,14-15,18,25-26H,6H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H2,19,20,21)/t9-,12+,14+,15+,18+/m0/s1 | | 定義日: | 2011-05-19 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine |
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 | | RB0 | | 表記: | D-ribitol | | 組成式: | C5 H12 O5 | | SMILES: | OC(CO)C(O)C(O)CO | | InChi: | InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- | | 定義日: | 2012-05-17 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | D-ribitol |
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 | | RKT | | 表記: | pyrazino[2,3-f]quinoxaline | | 組成式: | C10 H6 N4 | | SMILES: | n1c3c(ncc1)ccc2nccnc23 | | InChi: | InChI=1S/C10H6N4/c1-2-8-10(14-6-4-12-8)9-7(1)11-3-5-13-9/h1-6H | | 定義日: | 2011-06-09 | | 最終更新日: | 2012-05-25 | | 識別子（ID）: | pyrazino[2,3-f]quinoxaline |
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 | | ZAN | | 表記: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine | | 組成式: | C10 H17 N6 O12 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-29(19,20)15-30(21,22)28-31(23,24)25/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H2,23,24,25)(H3,15,19,20,21,22)/t4-,6-,7-,10-/m1/s1 | | 定義日: | 2011-12-01 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine |
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 | | YS2 | | 表記: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | 組成式: | C24 H38 O3 | | SMILES: | OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)CCCO)CCC12)C3 | | InChi: | InChI=1S/C24H38O3/c1-16(6-5-13-25)20-10-11-21-19(7-4-12-24(20,21)3)9-8-18-14-22(26)17(2)23(27)15-18/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b19-9+/t16-,20-,21+,22-,23-,24-/m1/s1 | | 定義日: | 2012-04-23 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | YS3 | | 表記: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | 組成式: | C26 H42 O3 | | SMILES: | OC3C(=C)C(O)CC(=CC=C1/CCCC2(C)C(C(C)CCC(O)(C)C)CCC12)C3 | | InChi: | InChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(27)18(2)24(28)16-19/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21-,22+,23-,24-,26-/m1/s1 | | 定義日: | 2012-04-23 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | (1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | YS5 | | 表記: | (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | 組成式: | C32 H54 O3 | | SMILES: | OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3 | | InChi: | InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26+,27-,28+,29-,30-,31-/m1/s1 | | 定義日: | 2012-04-23 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | YSD | | 表記: | (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | 組成式: | C28 H46 O3 | | SMILES: | OC3C(=C)C(O)C/C(=CC=C1/CCCC2(C)C(C(C)CCC(O)(CC)CC)CCC12)C3 | | InChi: | InChI=1S/C28H46O3/c1-6-28(31,7-2)16-14-19(3)23-12-13-24-22(9-8-15-27(23,24)5)11-10-21-17-25(29)20(4)26(30)18-21/h10-11,19,23-26,29-31H,4,6-9,12-18H2,1-3,5H3/b22-11+/t19-,23-,24+,25-,26-,27-/m1/s1 | | 定義日: | 2012-04-23 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | WHF | | 表記: | 3-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1-THIOPHEN-2-YLPROPAN-1-ONE | | 組成式: | C9 H9 N3 O S2 | | SMILES: | O=C(c1sccc1)CCc2nnc(s2)N | | InChi: | InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12) | | 定義日: | 2011-05-06 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | 3-(5-amino-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylpropan-1-one |
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 | | W16 | | 表記: | 5-(2-CHLOROETHYL)-1,3,4-THIADIAZOL-2-AMINE | | 組成式: | C4 H6 Cl N3 S | | SMILES: | ClCCc1nnc(s1)N | | InChi: | InChI=1S/C4H6ClN3S/c5-2-1-3-7-8-4(6)9-3/h1-2H2,(H2,6,8) | | 定義日: | 2011-05-03 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | 5-(2-chloroethyl)-1,3,4-thiadiazol-2-amine |
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 | | 0OY | | 表記: | (4-hydroxyphenyl)(morpholin-4-yl)methanone | | 組成式: | C11 H13 N O3 | | SMILES: | O=C(c1ccc(O)cc1)N2CCOCC2 | | InChi: | InChI=1S/C11H13NO3/c13-10-3-1-9(2-4-10)11(14)12-5-7-15-8-6-12/h1-4,13H,5-8H2 | | 定義日: | 2012-04-04 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | (4-hydroxyphenyl)(morpholin-4-yl)methanone |
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 | | ZIR | | 表記: | N-(3-methylbut-2-en-1-yl)adenosine | | 組成式: | C15 H21 N5 O4 | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NCC=C(/C)C | | InChi: | InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 | | 定義日: | 2011-05-23 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | N-(3-methylbut-2-en-1-yl)adenosine |
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 | | 0QR | | 表記: | N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide | | 組成式: | C11 H10 F N3 O2 S | | SMILES: | O=S(=O)(Nc1nc(ccc1)N)c2ccc(F)cc2 | | InChi: | InChI=1S/C11H10FN3O2S/c12-8-4-6-9(7-5-8)18(16,17)15-11-3-1-2-10(13)14-11/h1-7H,(H3,13,14,15) | | 定義日: | 2012-04-18 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | N-(6-aminopyridin-2-yl)-4-fluorobenzenesulfonamide |
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 | | 0QV | | 表記: | (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione | | 組成式: | C14 H16 N2 O S | | SMILES: | S=C(c2c1ccccc1nc2)N3CCC(O)CC3 | | InChi: | InChI=1S/C14H16N2OS/c17-10-5-7-16(8-6-10)14(18)12-9-15-13-4-2-1-3-11(12)13/h1-4,9-10,15,17H,5-8H2 | | 定義日: | 2012-04-18 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione |
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 | | 0QW | | 表記: | (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione | | 組成式: | C11 H13 N O S | | SMILES: | S=C(c1c(O)cccc1)N2CCCC2 | | InChi: | InChI=1S/C11H13NOS/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2 | | 定義日: | 2012-04-18 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione |
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 | | 0QX | | 表記: | 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine | | 組成式: | C15 H12 N4 | | SMILES: | n4ccc1c(nc(n1)Cc3c2ccccc2nc3)c4 | | InChi: | InChI=1S/C15H12N4/c1-2-4-12-11(3-1)10(8-17-12)7-15-18-13-5-6-16-9-14(13)19-15/h1-6,8-9,17H,7H2,(H,18,19) | | 定義日: | 2012-04-18 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine |
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 | | 0QY | | 表記: | N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide | | 組成式: | C21 H21 N5 O | | SMILES: | O=C(Nc2ccc1nc(nc1c2)Cc4c3ccccc3nc4)C5NCCC5 | | InChi: | InChI=1S/C21H21N5O/c27-21(18-6-3-9-22-18)24-14-7-8-17-19(11-14)26-20(25-17)10-13-12-23-16-5-2-1-4-15(13)16/h1-2,4-5,7-8,11-12,18,22-23H,3,6,9-10H2,(H,24,27)(H,25,26)/t18-/m0/s1 | | 定義日: | 2012-04-18 | | 最終更新日: | 2012-05-18 | | 識別子（ID）: | N-[2-(1H-indol-3-ylmethyl)-1H-benzimidazol-5-yl]-L-prolinamide |
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