 | | EHW | | 表記: | 4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole | | 組成式: | C18 H15 F N4 O | | SMILES: | Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)onc4C | | InChi: | InChI=1S/C18H15FN4O/c1-10-16(11(2)24-22-10)17-18(23(3)9-21-17)14-6-7-20-15-8-12(19)4-5-13(14)15/h4-9H,1-3H3 | | 定義日: | 2018-03-23 | | 最終更新日: | 2019-06-21 | | 公開日: | 2019-06-26 | | 識別子（ID）: | 4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-1,2-oxazole |
|
 | | EJE | | 表記: | [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine | | 組成式: | C22 H21 F N4 | | SMILES: | Cn1cnc(c1c2ccnc3cc(F)ccc23)c4c(C)cc(CN)cc4C | | InChi: | InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 | | 定義日: | 2018-03-23 | | 最終更新日: | 2019-06-21 | | 公開日: | 2019-06-26 | | 識別子（ID）: | [4-[5-(7-fluoranylquinolin-4-yl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methanamine |
|
 | | F9Q | | 表記: | 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine | | 組成式: | C15 H11 Cl F N5 | | SMILES: | Cc1cc(cc(Cl)n1)c2nnc(N)nc2c3ccc(F)cc3 | | InChi: | InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) | | 定義日: | 2018-06-15 | | 最終更新日: | 2019-06-21 | | 公開日: | 2019-06-26 | | 識別子（ID）: | 6-(2-chloranyl-6-methyl-pyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine |
|
 | | 9O9 | | 表記: | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol | | 組成式: | C18 H22 N3 O9 P | | SMILES: | C3(=O)C2=Cc1c(cc(c(C)c1)C)N(C2=NC(N3)=O)CC(C(C(O)COP(O)(O)=O)O)O | | InChi: | InChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t13-,14+,15-/m0/s1 | | 定義日: | 2018-06-12 | | 最終更新日: | 2019-06-19 | | 公開日: | 2019-05-29 | | 識別子（ID）: | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol |
|
 | | NO7 | | 表記: | 9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine | | 組成式: | C13 H17 N5 O10 P2 | | SMILES: | c21ncn(c1ncnc2NCC#C)C3C(C(C(COP(O)(=O)OP(O)(O)=O)O3)O)O | | InChi: | InChI=1S/C13H17N5O10P2/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(27-13)4-26-30(24,25)28-29(21,22)23/h1,5-7,9-10,13,19-20H,3-4H2,(H,24,25)(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13+/m1/s1 | | 定義日: | 2019-05-23 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 9-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-ribofuranosyl}-N-(prop-2-yn-1-yl)-9H-purin-6-amine |
|
 | | H9G | | 表記: | (3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine | | 組成式: | C18 H16 N8 O2 | | SMILES: | c1(cccc(c1)c2nnnn2)Oc5c3c(OCC3C)c4c(N)nc(nc4c5)N | | InChi: | InChI=1S/C18H16N8O2/c1-8-7-27-15-13(8)12(6-11-14(15)16(19)22-18(20)21-11)28-10-4-2-3-9(5-10)17-23-25-26-24-17/h2-6,8H,7H2,1H3,(H4,19,20,21,22)(H,23,24,25,26)/t8-/m0/s1 | | 定義日: | 2018-06-18 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | (3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine |
|
 | | KZP | | 表記: | 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine | | 組成式: | C25 H20 Cl N7 | | SMILES: | c2cnc(Nc1ccc(Cl)cc1)c5c2c(C#Cc4c3c(N)ncnc3n(CC)n4)c(cc5)C | | InChi: | InChI=1S/C25H20ClN7/c1-3-33-25-22(23(27)29-14-30-25)21(32-33)11-10-18-15(2)4-9-20-19(18)12-13-28-24(20)31-17-7-5-16(26)6-8-17/h4-9,12-14H,3H2,1-2H3,(H,28,31)(H2,27,29,30) | | 定義日: | 2019-01-28 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 5-[(4-amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-(4-chlorophenyl)-6-methylisoquinolin-1-amine |
|
 | | MVM | | 表記: | N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide | | 組成式: | C22 H20 Cl N7 O | | SMILES: | C1CC(CNC1)N(c2c(Cl)cccn2)C(c3ccc(cc3)n5c4ncccc4nn5)=O | | InChi: | InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1 | | 定義日: | 2019-04-17 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide |
|
 | | RRE | | 表記: | fac-tricarbonyl-triaqua rhenium(I) | | 組成式: | C3 O6 Re | | SMILES: | O.O.O.[Re+].C=O.C=O.C=O | | InChi: | InChI=1S/3CHO.3H2O.Re/c3*1-2 | | 定義日: | 2019-05-10 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | tris($l^{1}-oxidanyl)-tris(oxidanylidenemethyl)rhenium(1+) |
|
 | | 7YC | | 表記: | (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile | | 組成式: | C14 H13 N3 O6 | | SMILES: | Oc1cc(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O | | InChi: | InChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+ | | 定義日: | 2017-02-09 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | (~{E})-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile |
|
 | | QEB | | 表記: | [Re4(mu3-OH)4(CO)12] | | 組成式: | O4 Re4 | | SMILES: | O1[Re]O[Re]1.O2[Re]O[Re]2 | | InChi: | InChI=1S/4O.4Re | | 定義日: | 2019-05-10 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 |
|
 | | KBW | | 表記: | Re4(mu3-OH)4(CO)12 | | 組成式: | C12 O16 Re4 | | SMILES: | [Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O | | InChi: | InChI=1S/12CHO.4O.4Re/c12*1-2 | | 定義日: | 2019-05-10 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 |
|
 | | JKB | | 表記: | (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone | | 組成式: | C18 H17 F N4 O5 | | SMILES: | [O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O | | InChi: | InChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2 | | 定義日: | 2019-03-07 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone |
|
 | | LPJ | | 表記: | FE(6)-S(7) CLUSTER | | 組成式: | Fe6 S7 | | SMILES: | S1[Fe]S[Fe](S[Fe]1)S[Fe]2S[Fe]S[Fe]S2 | | InChi: | InChI=1S/6Fe.7S | | 定義日: | 2019-03-08 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 |
|
 | | 9NL | | 表記: | (2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid | | 組成式: | C9 H8 F2 O3 | | SMILES: | OC(=O)C(C(c1ccccc1)(F)F)O | | InChi: | InChI=1S/C9H8F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7,12H,(H,13,14)/t7-/m1/s1 | | 定義日: | 2018-06-06 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | (2R)-3,3-difluoro-2-hydroxy-3-phenylpropanoic acid |
|
 | | 9NO | | 表記: | 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid | | 組成式: | C9 H8 F2 O4 | | SMILES: | O=C(O)C(C(c1ccccc1)(F)F)(O)O | | InChi: | InChI=1S/C9H8F2O4/c10-8(11,9(14,15)7(12)13)6-4-2-1-3-5-6/h1-5,14-15H,(H,12,13) | | 定義日: | 2018-06-11 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 3,3-difluoro-2,2-dihydroxy-3-phenylpropanoic acid |
|
 | | 9O0 | | 表記: | (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid | | 組成式: | C3 H3 F3 O3 | | SMILES: | OC(=O)C(C(F)(F)F)O | | InChi: | InChI=1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m1/s1 | | 定義日: | 2018-06-11 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | (2R)-3,3,3-trifluoro-2-hydroxypropanoic acid |
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 | | 9O3 | | 表記: | 3,3,3-trifluoro-2,2-dihydroxypropanoic acid | | 組成式: | C3 H3 F3 O4 | | SMILES: | C(C(C(O)=O)(O)O)(F)(F)F | | InChi: | InChI=1S/C3H3F3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8) | | 定義日: | 2018-06-12 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 3,3,3-trifluoro-2,2-dihydroxypropanoic acid |
|
 | | 9O6 | | 表記: | (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid | | 組成式: | C9 H9 F O3 | | SMILES: | c1cccc(c1)C(C(O)C(=O)O)F | | InChi: | InChI=1S/C9H9FO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,12,13)/t7-,8-/m0/s1 | | 定義日: | 2018-06-12 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | (2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid |
|
 | | 9OC | | 表記: | 1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol | | 組成式: | C25 H29 N4 O10 P | | SMILES: | C2(C=3N(c1cc(C)c(C)cc1N(C=3NC(N2)=O)CC(C(C(COP(O)(O)=O)O)O)O)C(Cc4ccccc4)=O)=O | | InChi: | InChI=1S/C25H29N4O10P/c1-13-8-16-17(9-14(13)2)29(20(32)10-15-6-4-3-5-7-15)21-23(26-25(35)27-24(21)34)28(16)11-18(30)22(33)19(31)12-39-40(36,37)38/h3-9,18-19,22,30-31,33H,10-12H2,1-2H3,(H2,36,37,38)(H2,26,27,34,35)/t18-,19+,22-/m0/s1 | | 定義日: | 2018-06-13 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 1-deoxy-1-[7,8-dimethyl-2,4-dioxo-5-(phenylacetyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
|
 | | 9OU | | 表記: | 1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol | | 組成式: | C24 H27 N4 O10 P | | SMILES: | C1(C3=C(NC(N1)=O)N(c2c(cc(C)c(C)c2)N3C(=O)c4ccccc4)CC(C(C(COP(=O)(O)O)O)O)O)=O | | InChi: | InChI=1S/C24H27N4O10P/c1-12-8-15-16(9-13(12)2)28(23(33)14-6-4-3-5-7-14)19-21(25-24(34)26-22(19)32)27(15)10-17(29)20(31)18(30)11-38-39(35,36)37/h3-9,17-18,20,29-31H,10-11H2,1-2H3,(H2,35,36,37)(H2,25,26,32,34)/t17-,18+,20-/m0/s1 | | 定義日: | 2018-06-15 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 1-[5-(benzenecarbonyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol |
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 | | 9P3 | | 表記: | 1-[(1aR,11R)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol | | 組成式: | C19 H24 N4 O11 P | | SMILES: | C2=4N(c1cc(C)c(C)cc1[N+]3(C2(O3)C(=O)NC(N=4)=O)C(C)=O)CC(C(C(O)COP(O)(O)=O)O)O | | InChi: | InChI=1S/C19H23N4O11P/c1-8-4-11-12(5-9(8)2)23(10(3)24)19(34-23)16(20-18(29)21-17(19)28)22(11)6-13(25)15(27)14(26)7-33-35(30,31)32/h4-5,13-15,25-27H,6-7H2,1-3H3,(H2-,21,28,29,30,31,32)/p+1/t13-,14+,15-,19+,23+/m0/s1 | | 定義日: | 2018-06-15 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 1-[(1aR,11R)-11-acetyl-8,9-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]oxazireno[3,2-e]pteridin-11-ium-6(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol |
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 | | 9P9 | | 表記: | 1-{5-[(3S)-3-carboxy-4-fluoro-3-hydroxybutanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-1-deoxy-5-O-phosphono-D-ribitol | | 組成式: | C22 H28 F N4 O13 P | | SMILES: | OP(=O)(O)OCC(O)C(C(CN2c1cc(C)c(C)cc1N(C(=O)CC(C(O)=O)(O)CF)C3=C2NC(NC3=O)=O)O)O | | InChi: | InChI=1S/C22H28FN4O13P/c1-9-3-11-12(4-10(9)2)27(15(30)5-22(36,8-23)20(33)34)16-18(24-21(35)25-19(16)32)26(11)6-13(28)17(31)14(29)7-40-41(37,38)39/h3-4,13-14,17,28-29,31,36H,5-8H2,1-2H3,(H,33,34)(H2,37,38,39)(H2,24,25,32,35)/t13-,14+,17-,22+/m0/s1 | | 定義日: | 2018-06-20 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 1-{5-[(3S)-3-carboxy-4-fluoro-3-hydroxybutanoyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-1-deoxy-5-O-phosphono-D-ribitol |
|
 | | 9PF | | 表記: | 1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol | | 組成式: | C19 H26 F N4 O10 P | | SMILES: | Cc1cc2c(cc1C)N(C(O)CF)C3=C(N2CC(C(O)C(COP(O)(O)=O)O)O)NC(NC3=O)=O | | InChi: | InChI=1S/C19H26FN4O10P/c1-8-3-10-11(4-9(8)2)24(14(27)5-20)15-17(21-19(30)22-18(15)29)23(10)6-12(25)16(28)13(26)7-34-35(31,32)33/h3-4,12-14,16,25-28H,5-7H2,1-2H3,(H2,31,32,33)(H2,21,22,29,30)/t12-,13+,14-,16-/m0/s1 | | 定義日: | 2018-06-20 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol |
|
 | | 9PX | | 表記: | 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol | | 組成式: | C19 H25 N4 O13 P | | SMILES: | Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2)=O)(N3)OOC(=O)OC)CC(C(C(O)COP(O)(=O)O)O)O | | InChi: | InChI=1S/C19H25N4O13P/c1-8-4-10-11(5-9(8)2)23(6-12(24)14(26)13(25)7-34-37(30,31)32)15-19(22-10,36-35-18(29)33-3)16(27)21-17(28)20-15/h4-5,12-14,22,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,30,31,32)/t12-,13+,14-,19-/m0/s1 | | 定義日: | 2018-06-20 | | 最終更新日: | 2019-06-14 | | 公開日: | 2019-06-19 | | 識別子（ID）: | 1-deoxy-1-[(4aS)-4a-[(methoxycarbonyl)peroxy]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
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