 | | BFE | | 表記: | N-(2-sulfanylethyl)benzamide | | 組成式: | C9 H11 N O S | | SMILES: | O=C(NCCS)c1ccccc1 | | InChi: | InChI=1S/C9H11NOS/c11-9(10-6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11) | | 定義日: | 2010-03-11 | | 最終更新日: | 2011-07-01 | | 識別子（ID）: | N-(2-sulfanylethyl)benzamide |
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 | | TB6 | | 表記: | [(2R)-2-hydroxypropyl]phosphonic acid | | 組成式: | C3 H9 O4 P | | SMILES: | O=P(O)(O)CC(O)C | | InChi: | InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m1/s1 | | 定義日: | 2011-06-09 | | 最終更新日: | 2011-07-01 | | 識別子（ID）: | [(2R)-2-hydroxypropyl]phosphonic acid |
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 | | D67 | | 表記: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine | | 組成式: | C15 H12 F5 N5 | | SMILES: | FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C | | InChi: | InChI=1S/C15H12F5N5/c1-8-7-11(22-10-5-3-9(4-6-10)15(18,19)20)25-13(21-8)23-12(24-25)14(2,16)17/h3-7,22H,1-2H3 | | 定義日: | 2011-06-14 | | 最終更新日: | 2011-07-01 | | 識別子（ID）: | 2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine |
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 | | 5P5 | | 表記: | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate | | 組成式: | C17 H32 O16 P2 | | SMILES: | O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)CCC | | InChi: | InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13-,14-,15-,16+,17-/m1/s1 | | 定義日: | 2011-04-20 | | 最終更新日: | 2011-07-01 | | 識別子（ID）: | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate |
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 | | TRK | | 表記: | TIRANDAMYCIN D | | 組成式: | C22 H27 N O6 | | SMILES: | O=C1/C(C(=O)NC1)=C(/O)C=CC(=CC(C3OC2(OC(C(=O)C=C2C)C3C)C)C)C | | InChi: | InChI=1S/C22H27NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,19-,20+,22+/m1/s1 | | 定義日: | 2010-12-22 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | (3Z)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}pyrrolidine-2,4-dione |
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 | | UNV | | 表記: | 6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid) | | 組成式: | C8 H11 N O6 P2 | | SMILES: | O=P(O)(O)C2(Cc1cccnc1C2)P(=O)(O)O | | InChi: | InChI=1S/C8H11NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h1-3H,4-5H2,(H2,10,11,12)(H2,13,14,15) | | 定義日: | 2011-05-20 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | 6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid) |
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 | | KRM | | 表記: | 4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE | | 組成式: | C19 H19 N3 O2 | | SMILES: | n3nc(c2ccc(Oc1ccccc1)cc2)cc3N4CCOCC4 | | InChi: | InChI=1S/C19H19N3O2/c1-2-4-16(5-3-1)24-17-8-6-15(7-9-17)18-14-19(21-20-18)22-10-12-23-13-11-22/h1-9,14H,10-13H2,(H,20,21) | | 定義日: | 2010-10-05 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine |
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 | | LLZ | | 表記: | N~6~-[(1S)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxopropyl]-L-lysine | | 組成式: | C21 H28 N2 O4 | | SMILES: | O=C(O)C(N)CCCCNC(C)CC(=O)c1ccc2c(c1)ccc(OC)c2 | | InChi: | InChI=1S/C21H28N2O4/c1-14(23-10-4-3-5-19(22)21(25)26)11-20(24)17-7-6-16-13-18(27-2)9-8-15(16)12-17/h6-9,12-14,19,23H,3-5,10-11,22H2,1-2H3,(H,25,26)/t14-,19-/m0/s1 | | 定義日: | 2010-06-23 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | N~6~-[(2S)-4-(6-methoxynaphthalen-2-yl)-4-oxobutan-2-yl]-L-lysine |
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 | | 5EL | | 表記: | 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE | | 組成式: | C28 H27 N3 O3 | | SMILES: | O=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5 | | InChi: | InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1 | | 定義日: | 2011-05-13 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | 4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)-N-(pyridin-4-ylmethyl)benzamide |
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 | | BGR | | 表記: | [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide | | 組成式: | C10 H16 B N5 O6 P | | SMILES: | [BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N | | InChi: | InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1 | | 定義日: | 2011-04-13 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | [[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide |
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 | | QUV | | 表記: | N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide | | 組成式: | C61 H107 N3 O9 | | SMILES: | O=C(Nc2c1ccccc1ccc2)NCC3OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C3O | | InChi: | InChI=1S/C61H107N3O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-46-55(66)63-52(56(67)53(65)45-36-34-32-30-28-16-14-12-10-8-6-4-2)48-72-60-59(70)58(69)57(68)54(73-60)47-62-61(71)64-51-44-40-42-49-41-38-39-43-50(49)51/h38-44,52-54,56-60,65,67-70H,3-37,45-48H2,1-2H3,(H,63,66)(H2,62,64,71)/t52-,53+,54+,56-,57-,58-,59+,60-/m0/s1 | | 定義日: | 2011-03-02 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide |
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 | | 3S2 | | 表記: | [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid | | 組成式: | C11 H22 N4 O5 S | | SMILES: | O=C(NCCCCNC)N1C(C=O)C(NS(=O)(=O)O)CC1 | | InChi: | InChI=1S/C11H22N4O5S/c1-12-5-2-3-6-13-11(17)15-7-4-9(10(15)8-16)14-21(18,19)20/h8-10,12,14H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t9-,10-/m1/s1 | | 定義日: | 2011-05-17 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid |
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 | | 34F | | 表記: | (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID | | 組成式: | C10 H12 Cl2 N O5 P | | SMILES: | ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O | | InChi: | InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)/t10-/m0/s1 | | 定義日: | 2010-12-08 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | [(1S)-1-(3,4-dichlorophenyl)-3-(hydroxy-methanoyl-amino)propyl]phosphonic acid |
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 | | RUS | | 表記: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimidin-4(1H)-one | | 組成式: | C9 H13 N2 O8 P Se | | SMILES: | O=P(O)(O)OCC2OC(N1C(=NC(=O)C=C1)[SeH])C(O)C2O | | InChi: | InChI=1S/C9H13N2O8PSe/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1 | | 定義日: | 2011-06-02 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimidin-4(1H)-one |
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 | | BMQ | | 表記: | 1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID | | 組成式: | C9 H13 N2 O10 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)CC1=O)C(O)C2O | | InChi: | InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1 | | 定義日: | 2000-03-02 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | 6-oxouridine 5'-(dihydrogen phosphate) |
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 | | S62 | | 表記: | 1,3-benzothiazole-2,5-disulfonic acid | | 組成式: | C7 H5 N O6 S3 | | SMILES: | O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O | | InChi: | InChI=1S/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14) | | 定義日: | 2011-03-01 | | 最終更新日: | 2011-06-24 | | 識別子（ID）: | 1,3-benzothiazole-2,5-disulfonic acid |
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 | | JMZ | | 表記: | 6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine | | 組成式: | C11 H10 N6 | | SMILES: | n2c(c1ccc(cc1n2)c3nc(ncc3)N)N | | InChi: | InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15) | | 定義日: | 2010-07-13 | | 最終更新日: | 2011-06-17 | | 識別子（ID）: | 6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine |
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 | | JP3 | | 表記: | 2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide | | 組成式: | C12 H10 N6 O3 | | SMILES: | O=C(NCc1occc1)c2nc3N=C(N)NC(=O)c3nc2 | | InChi: | InChI=1S/C12H10N6O3/c13-12-17-9-8(11(20)18-12)14-5-7(16-9)10(19)15-4-6-2-1-3-21-6/h1-3,5H,4H2,(H,15,19)(H3,13,16,17,18,20) | | 定義日: | 2010-12-14 | | 最終更新日: | 2011-06-17 | | 識別子（ID）: | 2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide |
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 | | ME7 | | 表記: | 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione) | | 組成式: | C10 H8 N2 O4 | | SMILES: | O=C1N(C(=O)C=C1)CCN2C(=O)C=CC2=O | | InChi: | InChI=1S/C10H8N2O4/c13-7-1-2-8(14)11(7)5-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2 | | 定義日: | 2011-03-04 | | 最終更新日: | 2011-06-17 | | 識別子（ID）: | 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione) |
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 | | PQC | | 表記: | 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide | | 組成式: | C22 H16 N4 O2 S2 | | SMILES: | O=S(=O)(N)c1cccc(c1)Nc2nc4c(cn2)ccc3sc(cc34)c5ccccc5 | | InChi: | InChI=1S/C22H16N4O2S2/c23-30(27,28)17-8-4-7-16(11-17)25-22-24-13-15-9-10-19-18(21(15)26-22)12-20(29-19)14-5-2-1-3-6-14/h1-13H,(H2,23,27,28)(H,24,25,26) | | 定義日: | 2011-05-26 | | 最終更新日: | 2011-06-17 | | 識別子（ID）: | 3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide |
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 | | 3HU | | 表記: | (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE | | 組成式: | C15 H13 N3 O6 S2 | | SMILES: | O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O | | InChi: | InChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1 | | 定義日: | 2011-05-20 | | 最終更新日: | 2011-06-17 | | 識別子（ID）: | 3-({1-[(2S)-2-amino-2-carboxyethyl]-2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl}methyl)thiophene-2-carboxylic acid |
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 | | XQ0 | | 表記: | 3-METHYL-1H-INDAZOL-6-OL | | 組成式: | C8 H8 N2 O | | SMILES: | n2c(c1ccc(O)cc1n2)C | | InChi: | InChI=1S/C8H8N2O/c1-5-7-3-2-6(11)4-8(7)10-9-5/h2-4,11H,1H3,(H,9,10) | | 定義日: | 2011-03-25 | | 最終更新日: | 2011-06-10 | | 識別子（ID）: | 3-methyl-1H-indazol-6-ol |
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 | | V11 | | 表記: | [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE | | 組成式: | C22 H25 N O3 | | SMILES: | O[CH](CN1[CH]2CC[CH]1CC(C2)OC(=O)c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C22H25NO3/c24-21(16-7-3-1-4-8-16)15-23-18-11-12-19(23)14-20(13-18)26-22(25)17-9-5-2-6-10-17/h1-10,18-21,24H,11-15H2/t18-,19+,20+,21-/m0/s1 | | 定義日: | 2011-01-12 | | 最終更新日: | 2011-06-10 | | 識別子（ID）: | [(1S,5R)-8-[(2R)-2-hydroxy-2-phenyl-ethyl]-8-azabicyclo[3.2.1]octan-3-yl] benzoate |
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 | | XQK | | 表記: | METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE | | 組成式: | C9 H9 N3 O3 | | SMILES: | O=C(OC)c2c(nnc2c1oncc1)C | | InChi: | InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12) | | 定義日: | 2011-03-25 | | 最終更新日: | 2011-06-10 | | 識別子（ID）: | methyl 5-isoxazol-5-yl-3-methyl-1H-pyrazole-4-carboxylate |
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 | | V37 | | 表記: | [(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE | | 組成式: | C22 H25 N O2 | | SMILES: | O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+ | | 定義日: | 2011-01-12 | | 最終更新日: | 2011-06-10 | | 識別子（ID）: | [(1R,5S)-8-phenethyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate |
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