 | | MZH | | 表記: | 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione | | 組成式: | C10 H12 N2 O5 | | SMILES: | O=C1N(C(=O)CC1)COCN2C(=O)CCC2=O | | InChi: | InChI=1S/C10H12N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-6H2 | | 定義日: | 2011-02-24 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione |
|
 | | KNL | | 表記: | (2,6-dichlorophenoxy)acetic acid | | 組成式: | C8 H6 Cl2 O3 | | SMILES: | Clc1cccc(Cl)c1OCC(=O)O | | InChi: | InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) | | 定義日: | 2010-11-11 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2,6-dichlorophenoxy)acetic acid |
|
 | | KNN | | 表記: | 1-(2-methylphenyl)methanamine | | 組成式: | C8 H11 N | | SMILES: | NCc1ccccc1C | | InChi: | InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3 | | 定義日: | 2010-11-11 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | 1-(2-methylphenyl)methanamine |
|
 | | KNP | | 表記: | (2,6-difluorophenoxy)acetic acid | | 組成式: | C8 H6 F2 O3 | | SMILES: | O=C(O)COc1c(F)cccc1F | | InChi: | InChI=1S/C8H6F2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) | | 定義日: | 2010-11-11 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2,6-difluorophenoxy)acetic acid |
|
 | | 0ML | | 表記: | (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide | | 組成式: | C11 H15 I N2 O2 | | SMILES: | Ic1ccc(cc1)CNC(=O)C(O)C(N)C | | InChi: | InChI=1S/C11H15IN2O2/c1-7(13)10(15)11(16)14-6-8-2-4-9(12)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)/t7-,10-/m0/s1 | | 定義日: | 2010-11-02 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2S,3S)-3-amino-2-hydroxy-N-(4-iodobenzyl)butanamide |
|
 | | REI | | 表記: | Tricarbonyl (aqua) (imidazole) rhenium(I) | | 組成式: | C6 H6 N2 O4 Re | | SMILES: | O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1 | | InChi: | InChI=1S/C3H4N2.3CO.H2O.Re/c1-2-5-3-4-1 | | 定義日: | 2011-02-03 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | 1H-imidazol-3-yl-$l^{3}-oxidanyl-tris($l^{3}-oxidanylidynemethyl)rhenium(1+) |
|
 | | R00 | | 表記: | N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine | | 組成式: | C19 H24 N2 O3 | | SMILES: | O=C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2 | | InChi: | InChI=1S/C19H24N2O3/c20-16(11-14-7-3-1-4-8-14)18(22)13-21-17(19(23)24)12-15-9-5-2-6-10-15/h1-10,16-18,21-22H,11-13,20H2,(H,23,24)/t16-,17-,18-/m0/s1 | | 定義日: | 2010-11-17 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine |
|
 | | RT1 | | 表記: | (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid | | 組成式: | C12 H18 N O4 P | | SMILES: | O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C12H18NO4P/c1-9(12(14)15)8-18(16,17)11(13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1 | | 定義日: | 2010-03-14 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid |
|
 | | 0TH | | 表記: | N-(propylsulfonyl)-D-threonine | | 組成式: | C7 H15 N O5 S | | SMILES: | O=S(=O)(NC(C(=O)O)C(O)C)CCC | | InChi: | InChI=1S/C7H15NO5S/c1-3-4-14(12,13)8-6(5(2)9)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m0/s1 | | 定義日: | 2011-03-23 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | N-(propylsulfonyl)-D-threonine |
|
 | | 2UA | | 表記: | (3S)-3-[(2R)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolidin-2-one | | 組成式: | C12 H20 N2 O2 | | SMILES: | O=C1NCCC1CC(N)CCC(=O)C2CC2 | | InChi: | InChI=1S/C12H20N2O2/c13-10(3-4-11(15)8-1-2-8)7-9-5-6-14-12(9)16/h8-10H,1-7,13H2,(H,14,16)/t9-,10+/m0/s1 | | 定義日: | 2010-11-10 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (3S)-3-[(2R)-2-amino-5-cyclopropyl-5-oxopentyl]pyrrolidin-2-one |
|
 | | MI0 | | 表記: | (3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide | | 組成式: | C12 H22 F2 N2 O2 | | SMILES: | O=C(NC)C(F)(F)C(O)C(N)CC1CCCCC1 | | InChi: | InChI=1S/C12H22F2N2O2/c1-16-11(18)12(13,14)10(17)9(15)7-8-5-3-2-4-6-8/h8-10,17H,2-7,15H2,1H3,(H,16,18)/t9-,10+/m0/s1 | | 定義日: | 2010-11-09 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methylpentanamide (non-preferred name) |
|
 | | 6CF | | 表記: | 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine | | 組成式: | C10 H16 F2 N3 O12 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O | | InChi: | InChI=1S/C10H16F2N3O12P3/c11-10(12,29(20,21)27-30(22,23)24)28(18,19)25-4-6-5(16)3-8(26-6)15-2-1-7(13)14-9(15)17/h1-2,5-6,8,16H,3-4H2,(H,18,19)(H,20,21)(H2,13,14,17)(H2,22,23,24)/t5-,6+,8+/m0/s1 | | 定義日: | 2011-04-19 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine |
|
 | | 44A | | 表記: | 9-beta-D-ribofuranuronosyl-9H-purin-6-amine | | 組成式: | C10 H11 N5 O5 | | SMILES: | O=C(O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1 | | 定義日: | 2010-05-25 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | 9-(beta-D-ribofuranuronosyl)-9H-purin-6-amine |
|
 | | 9AL | | 表記: | (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide | | 組成式: | C13 H20 N2 O2 | | SMILES: | O=C(NC(c1ccccc1)CC)C(O)C(N)C | | InChi: | InChI=1S/C13H20N2O2/c1-3-11(10-7-5-4-6-8-10)15-13(17)12(16)9(2)14/h4-9,11-12,16H,3,14H2,1-2H3,(H,15,17)/t9-,11+,12-/m0/s1 | | 定義日: | 2010-09-24 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide |
|
 | | 508 | | 表記: | (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone | | 組成式: | C31 H34 N2 O | | SMILES: | O=C(N3C(c1ccccc1)CC(c2ccccc2)CC3)C6C5(c4ccccc4CCC5)CNC6 | | InChi: | InChI=1S/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/m1/s1 | | 定義日: | 2011-11-04 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone |
|
 | | 22P | | 表記: | (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid | | 組成式: | C11 H15 N O3 | | SMILES: | O=C(O)C(O)(CCc1ccccc1)CN | | InChi: | InChI=1S/C11H15NO3/c12-8-11(15,10(13)14)7-6-9-4-2-1-3-5-9/h1-5,15H,6-8,12H2,(H,13,14)/t11-/m1/s1 | | 定義日: | 2010-04-13 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2R)-2-(aminomethyl)-2-hydroxy-4-phenylbutanoic acid |
|
 | | 2A0 | | 表記: | N-[(2S)-2-aminohexyl]-L-norleucine | | 組成式: | C12 H26 N2 O2 | | SMILES: | O=C(O)C(NCC(N)CCCC)CCCC | | InChi: | InChI=1S/C12H26N2O2/c1-3-5-7-10(13)9-14-11(12(15)16)8-6-4-2/h10-11,14H,3-9,13H2,1-2H3,(H,15,16)/t10-,11-/m0/s1 | | 定義日: | 2010-10-09 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | N-[(2S)-2-aminohexyl]-L-norleucine |
|
 | | D0M | | 表記: | pentan-3-amine | | 組成式: | C5 H13 N | | SMILES: | NC(CC)CC | | InChi: | InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3 | | 定義日: | 2010-11-03 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | pentan-3-amine |
|
 | | GKL | | 表記: | N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine | | 組成式: | C12 H26 N2 O3 | | SMILES: | O=C(O)C(NCC(O)C(N)CC(C)C)C(C)C | | InChi: | InChI=1S/C12H26N2O3/c1-7(2)5-9(13)10(15)6-14-11(8(3)4)12(16)17/h7-11,14-15H,5-6,13H2,1-4H3,(H,16,17)/t9-,10-,11-/m0/s1 | | 定義日: | 2010-09-28 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valine |
|
 | | 2PS | | 表記: | phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate | | 組成式: | C17 H21 N O3 S | | SMILES: | O=S(=O)(Oc1ccccc1)CCC(N)CCc2ccccc2 | | InChi: | InChI=1S/C17H21NO3S/c18-16(12-11-15-7-3-1-4-8-15)13-14-22(19,20)21-17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1 | | 定義日: | 2011-03-23 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate |
|
 | | FV0 | | 表記: | (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan-2-ol | | 組成式: | C14 H24 N2 O | | SMILES: | OC(C(N)Cc1ccccc1)CNCC(C)C | | InChi: | InChI=1S/C14H24N2O/c1-11(2)9-16-10-14(17)13(15)8-12-6-4-3-5-7-12/h3-7,11,13-14,16-17H,8-10,15H2,1-2H3/t13-,14+/m0/s1 | | 定義日: | 2011-06-06 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2R,3S)-3-amino-1-[(2-methylpropyl)amino]-4-phenylbutan-2-ol |
|
 | | FY0 | | 表記: | (2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoic acid | | 組成式: | C12 H16 N O7 P | | SMILES: | CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O | | InChi: | InChI=1S/C12H16NO7P/c1-13-11(14)7-9(12(15)16)6-8-2-4-10(5-3-8)20-21(17,18)19/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-/m0/s1 | | 定義日: | 2010-02-04 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (2S)-4-(methylamino)-4-oxo-2-[(4-phosphonooxyphenyl)methyl]butanoic acid |
|
 | | IHM | | 表記: | N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide | | 組成式: | C29 H28 F2 N4 O4 | | SMILES: | FC(F)Oc2ccc(cc2OCC1CC1)C(n3nc(cc3)c4cccc(NC(=O)C)c4)Cc5cc[n+]([O-])cc5 | | InChi: | InChI=1S/C29H28F2N4O4/c1-19(36)32-24-4-2-3-22(16-24)25-11-14-35(33-25)26(15-20-9-12-34(37)13-10-20)23-7-8-27(39-29(30)31)28(17-23)38-18-21-5-6-21/h2-4,7-14,16-17,21,26,29H,5-6,15,18H2,1H3,(H,32,36)/t26-/m0/s1 | | 定義日: | 2011-12-28 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide |
|
 | | IRA | | 表記: | (5-bromo-2-methoxyphenyl)acetic acid | | 組成式: | C9 H9 Br O3 | | SMILES: | Brc1cc(c(OC)cc1)CC(=O)O | | InChi: | InChI=1S/C9H9BrO3/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3,(H,11,12) | | 定義日: | 2010-10-09 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | (5-bromo-2-methoxyphenyl)acetic acid |
|
 | | IRS | | 表記: | 2-methylprop-2-en-1-amine | | 組成式: | C4 H9 N | | SMILES: | C=C(/C)CN | | InChi: | InChI=1S/C4H9N/c1-4(2)3-5/h1,3,5H2,2H3 | | 定義日: | 2010-11-10 | | 最終更新日: | 2012-01-13 | | 識別子（ID）: | 2-methylprop-2-en-1-amine |
|
