 | | 3FW | | 表記: | 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine | | 組成式: | C6 H8 N4 | | SMILES: | [N@H]=Cc1nc(ccn1)CN | | InChi: | InChI=1S/C6H8N4/c7-3-5-1-2-9-6(4-8)10-5/h1-2,4,8H,3,7H2/b8-4- | | 定義日: | 2014-08-12 | | 最終更新日: | 2014-09-05 | | 公開日: | 2014-09-10 | | 識別子（ID）: | 1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine |
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 | | 2KO | | 表記: | 2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate | | 組成式: | C45 H61 N5 O12 | | SMILES: | O=C(OCCOCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45 | | InChi: | InChI=1S/C45H61N5O12/c1-5-48(6-2)31-13-15-35-37(25-31)61-38-26-32(49(7-3)8-4)14-16-36(38)40(35)33-11-9-10-12-34(33)44(55)59-24-23-58-22-21-57-20-19-56-18-17-50-27-30(46-47-50)29-60-45-43(54)42(53)41(52)39(28-51)62-45/h9-16,25-27,39-43,45,51-54H,5-8,17-24,28-29H2,1-4H3/t39-,41-,42+,43+,45+/m1/s1 | | 定義日: | 2014-04-08 | | 最終更新日: | 2014-09-05 | | 公開日: | 2014-08-27 | | 識別子（ID）: | 2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate |
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 | | Q13 | | 表記: | 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine) | | 組成式: | C18 H27 N5 O2 | | SMILES: | n1c(N)cc(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C | | InChi: | InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1 | | 定義日: | 2013-04-25 | | 最終更新日: | 2013-09-13 | | 公開日: | 2013-09-18 | | 識別子（ID）: | 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine) |
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 | | 0SW | | 表記: | N-(2-phenylethyl)quinazolin-4-amine | | 組成式: | C16 H15 N3 | | SMILES: | n2c1c(cccc1)c(nc2)NCCc3ccccc3 | | InChi: | InChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19) | | 定義日: | 2012-05-24 | | 最終更新日: | 2013-04-26 | | 公開日: | 2013-05-01 | | 識別子（ID）: | N-(2-phenylethyl)quinazolin-4-amine |
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 | | X84 | | 表記: | 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide | | 組成式: | C16 H19 N5 O4 | | SMILES: | [O-][N+](=O)c2c(NCCCO)cc(NCc1cccnc1)c(C(=O)N)c2 | | InChi: | InChI=1S/C16H19N5O4/c17-16(23)12-7-15(21(24)25)14(19-5-2-6-22)8-13(12)20-10-11-3-1-4-18-9-11/h1,3-4,7-9,19-20,22H,2,5-6,10H2,(H2,17,23) | | 定義日: | 2011-03-23 | | 最終更新日: | 2012-08-03 | | 識別子（ID）: | 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide |
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 | | A09 | | 表記: | N-hydroxybenzenesulfonamide | | 組成式: | C6 H7 N O3 S | | SMILES: | O=S(=O)(NO)c1ccccc1 | | InChi: | InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H | | 定義日: | 2011-08-02 | | 最終更新日: | 2012-06-15 | | 識別子（ID）: | N-hydroxybenzenesulfonamide |
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 | | 09M | | 表記: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate | | 組成式: | C17 H18 N3 O7 P | | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cccc2)N(O)C3=O)C | | InChi: | InChI=1S/C17H18N3O7P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14-6-11-4-2-3-5-15(11)20(23)17(14)22/h2-7,19,21,23H,8-9H2,1H3,(H2,24,25,26) | | 定義日: | 2011-11-03 | | 最終更新日: | 2012-01-27 | | 識別子（ID）: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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 | | 029 | | 表記: | cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid | | 組成式: | C9 H17 N3 O2 | | SMILES: | O=C(O)C1CCC(CNC(=[N@H])N)CC1 | | InChi: | InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+ | | 定義日: | 2011-02-25 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid |
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 | | KPG | | 表記: | [(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate | | 組成式: | C6 H13 O10 P | | SMILES: | OC(O)[CH](O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O | | InChi: | InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3-6,8-12H,1H2,(H2,13,14,15)/t3-,4+,5+/m1/s1 | | 定義日: | 2011-03-01 | | 最終更新日: | 2012-01-06 | | 識別子（ID）: | [(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate |
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 | | M4A | | 表記: | 2-methylquinolin-4-amine | | 組成式: | C10 H10 N2 | | SMILES: | n1c(cc(c2ccccc12)N)C | | InChi: | InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12) | | 定義日: | 2011-02-07 | | 最終更新日: | 2011-06-10 | | 識別子（ID）: | 2-methylquinolin-4-amine |
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 | | DFZ | | 表記: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE | | 組成式: | C20 H18 N4 O | | SMILES: | n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccccc4 | | InChi: | InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24) | | 定義日: | 2005-05-09 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol |
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 | | DSZ | | 表記: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine | | 組成式: | C14 H19 N7 O9 S | | SMILES: | O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1 | | 定義日: | 2011-03-28 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine |
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 | | TTA | | 表記: | TETRAPHENYL-ARSONIUM | | 組成式: | C24 H20 As | | SMILES: | c1c(cccc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 | | 定義日: | 2001-01-24 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | tetraphenylarsonium |
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 | | 2BM | | 表記: | DIBROMOMETHANE | | 組成式: | C H2 Br2 | | SMILES: | BrCBr | | InChi: | InChI=1S/CH2Br2/c2-1-3/h1H2 | | 定義日: | 2000-10-13 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | dibromomethane |
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 | | BMM | | 表記: | BROMOMETHANE | | 組成式: | C H3 Br | | SMILES: | BrC | | InChi: | InChI=1S/CH3Br/c1-2/h1H3 | | 定義日: | 2004-11-03 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | bromomethane |
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 | | BXA | | 表記: | bromoacetic acid | | 組成式: | C2 H3 Br O2 | | SMILES: | BrCC(=O)O | | InChi: | InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5) | | 定義日: | 2010-07-21 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | bromoacetic acid |
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 | | MH1 | | 表記: | 1-methyl-L-histidine | | 組成式: | C7 H11 N3 O2 | | SMILES: | O=C(O)C(N)Cc1ncn(c1)C | | InChi: | InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H | | 定義日: | 2009-02-26 | | 最終更新日: | 2009-08-17 | | 識別子（ID）: | 1-methyl-L-histidine |
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 | | OTB | | 表記: | TERTIARY-BUTOXYFORMIC ACID | | 組成式: | C5 H10 O3 | | SMILES: | O=C(O)OC(C)(C)C | | InChi: | InChI=1/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)/f/h6H | | 定義日: | 1999-07-08 | | 最終更新日: | 2009-01-07 | | 識別子（ID）: | tert-butyl hydrogen carbonate |
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 | | NEM | | 表記: | NE2-METHYLATED HISTIDINE | | 組成式: | C7 H11 N3 O2 | | SMILES: | O=C(O)C(N)Cc1ncn(c1)C | | InChi: | InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H | | 定義日: | 1999-07-19 | | 最終更新日: | 2009-01-07 | | 識別子（ID）: | 1-methyl-L-histidine |
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 | | LIN | | 表記: | 3-OXO-BUTYRIC ACID | | 組成式: | C4 H6 O3 | | SMILES: | O=C(C)CC(=O)O | | InChi: | InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H | | 定義日: | 1999-10-01 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | 3-oxobutanoic acid |
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 | | PEI | | 表記: | PENTANOIC ACID | | 組成式: | C5 H10 O2 | | SMILES: | O=C(O)CCCC | | InChi: | InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H | | 別名: | N-VALERIC ACID | | 定義日: | 2003-08-21 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | pentanoic acid |
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 | | BRM | | 表記: | 2-BROMOACETYL GROUP | | 組成式: | C2 H3 Br O2 | | SMILES: | BrCC(=O)O | | InChi: | InChI=1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H | | 定義日: | 1999-07-08 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | bromoacetic acid |
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