 | | 30V | | 表記: | S-[(2-carbamoylphenyl)selanyl]-L-cysteine | | 組成式: | C10 H12 N2 O3 S Se | | SMILES: | O=C(O)C(N)CS[Se]c1ccccc1C(=O)N | | InChi: | InChI=1S/C10H12N2O3SSe/c11-7(10(14)15)5-16-17-8-4-2-1-3-6(8)9(12)13/h1-4,7H,5,11H2,(H2,12,13)(H,14,15)/t7-/m0/s1 | | 定義日: | 2014-05-15 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | S-[(2-carbamoylphenyl)selanyl]-L-cysteine |
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 | | 31Q | | 表記: | (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury | | 組成式: | C10 H11 Hg N O4 S | | SMILES: | O=C(O)C(N)CS[Hg]c1ccc(C(=O)O)cc1 | | InChi: | InChI=1S/C7H5O2.C3H7NO2S.Hg/c8-7(9)6-4-2-1-3-5-6 | | 定義日: | 2014-05-22 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury |
|
 | | MVH | | 表記: | methyl [4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] hydrogen phosphate | | 組成式: | C6 H12 N O5 P | | SMILES: | O=P(OC)(OC(=C/C(=O)NC)C)O | | InChi: | InChI=1S/C6H12NO5P/c1-5(4-6(8)7-2)12-13(9,10)11-3/h4H,1-3H3,(H,7,8)(H,9,10)/b5-4+ | | 定義日: | 2012-08-27 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | methyl (2E)-4-(methylamino)-4-oxobut-2-en-2-yl hydrogen (S)-phosphate |
|
 | | 24E | | 表記: | 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one | | 組成式: | C22 H15 N O3 S | | SMILES: | O=C1c4c(Oc2ccccc12)c(nc4c3sccc3)Cc5ccc(O)cc5 | | InChi: | InChI=1S/C22H15NO3S/c24-14-9-7-13(8-10-14)12-16-22-19(20(23-16)18-6-3-11-27-18)21(25)15-4-1-2-5-17(15)26-22/h1-11,23-24H,12H2 | | 定義日: | 2013-08-27 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | 3-(4-hydroxybenzyl)-1-(thiophen-2-yl)chromeno[2,3-c]pyrrol-9(2H)-one |
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 | | G3R | | 表記: | 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol | | 組成式: | C19 H18 N6 O3 | | SMILES: | O1c2ccc(cc2OC1)Cc5nc3cc(NCCO)ccc3c4nc(nn45)N | | InChi: | InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24) | | 定義日: | 2014-04-03 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol |
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 | | AE5 | | 表記: | N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid | | 組成式: | C8 H14 N2 O6 | | SMILES: | O=C(O)C(N)CNC(C(=O)O)CCC(=O)O | | InChi: | InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1 | | 定義日: | 2013-08-23 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid |
|
 | | HAJ | | 表記: | 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine | | 組成式: | C17 H12 F N5 O2 | | SMILES: | Fc1cccc2nc(n3nc(nc3c12)N)Cc4ccc5OCOc5c4 | | InChi: | InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22) | | 定義日: | 2014-04-03 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine |
|
 | | IK9 | | 表記: | 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol | | 組成式: | C19 H17 F N6 O3 | | SMILES: | Fc3cc2N=C(N1C(=NC(=[N@H])N1)c2c(NCCO)c3)Cc4ccc5OCOc5c4 | | InChi: | InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25) | | 定義日: | 2014-04-03 | | 最終更新日: | 2014-07-03 | | 公開日: | 2014-07-08 | | 識別子（ID）: | 2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol |
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 | | 5ND | | 表記: | 5-(2-NAPHTHYLMETHYL)-D-HYDANTOIN | | 組成式: | C14 H12 N2 O2 | | SMILES: | O=C1NC(=O)C(N1)Cc2ccc3c(c2)cccc3 | | InChi: | InChI=1S/C14H12N2O2/c17-13-12(15-14(18)16-13)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2,(H2,15,16,17,18)/t12-/m1/s1 | | 定義日: | 2014-05-01 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (5R)-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione |
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 | | 5NL | | 表記: | 5-(2-NAPHTHYLMETHYL)-L-HYDANTOIN | | 組成式: | C14 H12 N2 O2 | | SMILES: | O=C1NC(=O)C(N1)Cc2ccc3c(c2)cccc3 | | InChi: | InChI=1S/C14H12N2O2/c17-13-12(15-14(18)16-13)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2,(H2,15,16,17,18)/t12-/m0/s1 | | 定義日: | 2014-05-01 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (5S)-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione |
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 | | TM4 | | 表記: | 3-hydroxy-2-methyl-4H-pyran-4-thione | | 組成式: | C6 H6 O2 S | | SMILES: | S=C1C(O)=C(OC=C1)C | | InChi: | InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3 | | 定義日: | 2013-09-17 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | 3-hydroxy-2-methyl-4H-pyran-4-thione |
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 | | TM7 | | 表記: | 5-hydroxy-2-methyl-4H-pyran-4-thione | | 組成式: | C6 H6 O2 S | | SMILES: | S=C1C=C(OC=C1O)C | | InChi: | InChI=1S/C6H6O2S/c1-4-2-6(9)5(7)3-8-4/h2-3,7H,1H3 | | 定義日: | 2013-09-17 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | 5-hydroxy-2-methyl-4H-pyran-4-thione |
|
 | | PZW | | 表記: | (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one | | 組成式: | C15 H19 N5 O2 | | SMILES: | O=C4NN=C1N(c3c(OC1)cc(c(NC2CNC2)c3)C)C4C | | InChi: | InChI=1S/C15H19N5O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21)/t9-/m1/s1 | | 定義日: | 2014-05-07 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one |
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 | | P9G | | 表記: | diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum | | 組成式: | C23 H27 N8 O7 P Pt | | SMILES: | O=P(O)(O)OCC6OC(n2cn(c1c2N=C(N)NC1=O)[Pt](N)(N)n5c3ccccc3c4ccccc4c5)CC6O | | InChi: | InChI=1S/C13H9N.C10H14N5O7P.2H2N.Pt/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13 | | 定義日: | 2014-05-02 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum |
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 | | WWL | | 表記: | 5-(phenylsulfonyl)thiophene-2-sulfonamide | | 組成式: | C10 H9 N O4 S3 | | SMILES: | O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2 | | InChi: | InChI=1S/C10H9NO4S3/c11-18(14,15)10-7-6-9(16-10)17(12,13)8-4-2-1-3-5-8/h1-7H,(H2,11,14,15) | | 定義日: | 2013-07-10 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | 5-(phenylsulfonyl)thiophene-2-sulfonamide |
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 | | 2UR | | 表記: | (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide | | 組成式: | C10 H10 F N O2 | | SMILES: | Fc2cc1c(OC(C1)C)c(c2)C(=O)N | | InChi: | InChI=1S/C10H10FNO2/c1-5-2-6-3-7(11)4-8(10(12)13)9(6)14-5/h3-5H,2H2,1H3,(H2,12,13)/t5-/m1/s1 | | 定義日: | 2014-02-12 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide |
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 | | 2US | | 表記: | (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | 組成式: | C16 H11 N O5 | | SMILES: | O=C(c3cccc1c3O/C(C1=O)=Cc2ccc(O)cc2O)N | | InChi: | InChI=1S/C16H11NO5/c17-16(21)11-3-1-2-10-14(20)13(22-15(10)11)6-8-4-5-9(18)7-12(8)19/h1-7,18-19H,(H2,17,21)/b13-6- | | 定義日: | 2014-02-12 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide |
|
 | | 2UT | | 表記: | (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | 組成式: | C22 H22 N2 O5 | | SMILES: | O=C1c4cccc(C(=O)N)c4O/C1=Cc3ccc(OCCN2CCOCC2)cc3 | | InChi: | InChI=1S/C22H22N2O5/c23-22(26)18-3-1-2-17-20(25)19(29-21(17)18)14-15-4-6-16(7-5-15)28-13-10-24-8-11-27-12-9-24/h1-7,14H,8-13H2,(H2,23,26)/b19-14- | | 定義日: | 2014-02-12 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide |
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 | | 2W6 | | 表記: | N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide | | 組成式: | C24 H32 N6 O | | SMILES: | O=C(c1nnc2c1CCC(C2)(C)C)Nc3cn(nc3)C(c4ccccc4)CCN(C)C | | InChi: | InChI=1S/C24H32N6O/c1-24(2)12-10-19-20(14-24)27-28-22(19)23(31)26-18-15-25-30(16-18)21(11-13-29(3)4)17-8-6-5-7-9-17/h5-9,15-16,21H,10-14H2,1-4H3,(H,26,31)(H,27,28)/t21-/m0/s1 | | 定義日: | 2014-03-06 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | N-{1-[(1S)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide |
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 | | 2WL | | 表記: | (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone | | 組成式: | C21 H21 Cl N4 O | | SMILES: | O=C(c1ncn(c1)Cc2ccccc2)N4CCN(c3ccccc3Cl)CC4 | | InChi: | InChI=1S/C21H21ClN4O/c22-18-8-4-5-9-20(18)25-10-12-26(13-11-25)21(27)19-15-24(16-23-19)14-17-6-2-1-3-7-17/h1-9,15-16H,10-14H2 | | 定義日: | 2014-03-12 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (1-benzyl-1H-imidazol-4-yl)[4-(2-chlorophenyl)piperazin-1-yl]methanone |
|
 | | 30G | | 表記: | 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one | | 組成式: | C10 H9 N3 O2 | | SMILES: | O=C3NN=C1N(c2c(OC1)cccc2)C3 | | InChi: | InChI=1S/C10H9N3O2/c14-10-5-13-7-3-1-2-4-8(7)15-6-9(13)11-12-10/h1-4H,5-6H2,(H,12,14) | | 定義日: | 2014-05-07 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one |
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 | | LF8 | | 表記: | (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid | | 組成式: | C27 H30 Cl N O3 | | SMILES: | O=C(O)C(OC(C)(C)C)c1c(c(c(nc1C)c2ccc(c(c2)C)C)C)c3ccc(Cl)cc3 | | InChi: | InChI=1S/C27H30ClNO3/c1-15-8-9-20(14-16(15)2)24-17(3)22(19-10-12-21(28)13-11-19)23(18(4)29-24)25(26(30)31)32-27(5,6)7/h8-14,25H,1-7H3,(H,30,31)/t25-/m0/s1 | | 定義日: | 2014-01-03 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid |
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 | | LF9 | | 表記: | (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid | | 組成式: | C26 H26 Cl N3 O3 | | SMILES: | O=C(O)C(OC(C)(C)C)c2c(c1ccccc1)c(c(nc2C)c4nc3cc(Cl)ccc3n4)C | | InChi: | InChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)/t23-/m0/s1 | | 定義日: | 2014-01-02 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid |
|
 | | 20W | | 表記: | (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide | | 組成式: | C29 H29 Cl2 F N4 O4 S | | SMILES: | O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)Nc2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C | | InChi: | InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/t19-,21-,23+,29+/m0/s1 | | 定義日: | 2013-08-13 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide |
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 | | EDI | | 表記: | 2'-deoxy-1-(2-iodoethyl)inosine | | 組成式: | C12 H16 I N4 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c2N=CN(C1=O)CCI)CC3O | | InChi: | InChI=1S/C12H16IN4O7P/c13-1-2-16-5-15-11-10(12(16)19)14-6-17(11)9-3-7(18)8(24-9)4-23-25(20,21)22/h5-9,18H,1-4H2,(H2,20,21,22)/t7-,8+,9+/m0/s1 | | 定義日: | 2014-05-19 | | 最終更新日: | 2014-06-27 | | 公開日: | 2014-07-02 | | 識別子（ID）: | 2'-deoxy-1-(2-iodoethyl)inosine 5'-(dihydrogen phosphate) |
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