 | | RS7 | | 表記: | (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID | | 組成式: | C17 H20 O2 | | SMILES: | O=C(O)C=Cc1ccccc1C#CCCCCCC | | InChi: | InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+ | | 定義日: | 2007-07-10 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | (2E)-3-(2-oct-1-yn-1-ylphenyl)prop-2-enoic acid |
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 | | ONE | | 表記: | 1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE | | 組成式: | C10 H14 N O8 P | | SMILES: | O=C1C=CN(C=C1)C2OC(C(O)C2O)COP(=O)(O)O | | InChi: | InChI=1S/C10H14NO8P/c12-6-1-3-11(4-2-6)10-9(14)8(13)7(19-10)5-18-20(15,16)17/h1-4,7-10,13-14H,5H2,(H2,15,16,17)/t7-,8-,9-,10-/m1/s1 | | 定義日: | 2000-03-09 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one |
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 | | IPK | | 表記: | 2-({4-[(4-benzylpiperidin-1-yl)carbonyl]benzyl}sulfanyl)-3H-imidazo[4,5-c]pyridine | | 組成式: | C26 H26 N4 O S | | SMILES: | O=C(c1ccc(cc1)CSc3nc2ccncc2n3)N5CCC(Cc4ccccc4)CC5 | | InChi: | InChI=1S/C26H26N4OS/c31-25(30-14-11-20(12-15-30)16-19-4-2-1-3-5-19)22-8-6-21(7-9-22)18-32-26-28-23-10-13-27-17-24(23)29-26/h1-10,13,17,20H,11-12,14-16,18H2,(H,28,29) | | 定義日: | 2009-09-04 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | (4-benzylpiperidin-1-yl){4-[(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)methyl]phenyl}methanone |
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 | | JRR | | 表記: | 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | 組成式: | C21 H29 F N4 O | | SMILES: | Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C | | InChi: | InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1 | | 定義日: | 2010-06-24 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
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 | | L85 | | 表記: | 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid | | 組成式: | C12 H10 N2 O4 S | | SMILES: | O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2 | | InChi: | InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+ | | 定義日: | 2011-01-10 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid |
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 | | 8CL | | 表記: | chlorobenzene | | 組成式: | C6 H5 Cl | | SMILES: | Clc1ccccc1 | | InChi: | InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H | | 定義日: | 2009-02-16 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | chlorobenzene |
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 | | 2AP | | 表記: | 2-AMINOPYRIDINE | | 組成式: | C5 H7 N2 | | SMILES: | Nc1[nH+]cccc1 | | InChi: | InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)/p+1 | | 定義日: | 1999-07-08 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 2-aminopyridinium |
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 | | AEF | | 表記: | 4-(2-aminoethyl)phenol | | 組成式: | C8 H11 N O | | SMILES: | Oc1ccc(cc1)CCN | | InChi: | InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 | | 定義日: | 2007-12-26 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 4-(2-aminoethyl)phenol |
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 | | C75 | | 表記: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE | | 組成式: | C15 H13 N3 O4 S2 | | SMILES: | O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(cc2)S(=O)(=O)NC)cc3 | | InChi: | InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8- | | 定義日: | 2007-04-27 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide |
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 | | C96 | | 表記: | 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE | | 組成式: | C15 H13 N3 O4 S2 | | SMILES: | O=C1C(SC(=[N@H])N1)=C(c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C | | InChi: | InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8- | | 定義日: | 2007-04-30 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 4-(5-{(1Z)-1-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide |
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 | | CL9 | | 表記: | 2-chloro-2'-deoxyadenosine | | 組成式: | C10 H12 Cl N5 O3 | | SMILES: | Clc1nc(c2ncn(c2n1)C3OC(C(O)C3)CO)N | | InChi: | InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 | | 定義日: | 2008-02-18 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 2-chloro-2'-deoxyadenosine |
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 | | D2B | | 表記: | 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine | | 組成式: | C18 H20 N4 O2 | | SMILES: | n1c(c2c(nc1N)occ2/C=C(c3ccccc3OC)C(C)C)N | | InChi: | InChI=1S/C18H20N4O2/c1-10(2)13(12-6-4-5-7-14(12)23-3)8-11-9-24-17-15(11)16(19)21-18(20)22-17/h4-10H,1-3H3,(H4,19,20,21,22)/b13-8- | | 定義日: | 2010-07-19 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine |
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