| 3Y8 | 表記: | 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid | 組成式: | C45 H60 N4 O16 | SMILES: | CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O | InChi: | InChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1 | 定義日: | 2014-12-10 | 最終更新日: | 2016-01-15 | 公開日: | 2016-01-20 | 識別子(ID): | 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid |
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| 536 | 表記: | 1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide | 組成式: | C13 H16 N2 O | SMILES: | C(N1C=C(CCC1)C(=O)N)c2ccccc2 | InChi: | InChI=1S/C13H16N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H2,14,16) | 定義日: | 2015-07-21 | 最終更新日: | 2016-01-15 | 公開日: | 2016-01-20 | 識別子(ID): | 1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide |
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| G51 | 表記: | (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide | 組成式: | C24 H23 F3 N4 O3 | SMILES: | O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5 | InChi: | InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1 | 定義日: | 2015-09-20 | 最終更新日: | 2016-01-15 | 公開日: | 2016-01-20 | 識別子(ID): | (5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
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| G59 | 表記: | (5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide | 組成式: | C23 H25 F N4 O | SMILES: | O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F | InChi: | InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1 | 定義日: | 2015-09-20 | 最終更新日: | 2016-01-15 | 公開日: | 2016-01-20 | 識別子(ID): | (5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
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| G7A | 表記: | (5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid | 組成式: | C16 H16 F3 N3 O2 | SMILES: | O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F | InChi: | InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1 | 定義日: | 2015-09-20 | 最終更新日: | 2016-01-15 | 公開日: | 2016-01-20 | 識別子(ID): | (5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
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| URY | 表記: | 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid | 組成式: | C22 H23 N5 O2 | SMILES: | C(O)(=O)CCNc3nc(nc(N2CCc1ccccc1CC2)c3)c4ncccc4 | InChi: | InChI=1S/C22H23N5O2/c28-21(29)8-12-24-19-15-20(26-22(25-19)18-7-3-4-11-23-18)27-13-9-16-5-1-2-6-17(16)10-14-27/h1-7,11,15H,8-10,12-14H2,(H,28,29)(H,24,25,26) | 定義日: | 2015-12-04 | 最終更新日: | 2016-01-12 | 公開日: | 2016-01-13 | 識別子(ID): | N-[2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)pyrimidin-4-yl]-beta-alanine |
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| 57R | 表記: | (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate | 組成式: | C19 H26 N4 O4 | SMILES: | OC3(CCC(OC(=O)NC(C)C)c1c3n(nn1)Cc2ccc(cc2)OC)C | InChi: | InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m0/s1 | 定義日: | 2015-08-12 | 最終更新日: | 2016-01-08 | 公開日: | 2016-01-13 | 識別子(ID): | (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate |
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| 3Y0 | 表記: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate | 組成式: | C28 H49 N5 O13 P2 S | SMILES: | O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O | InChi: | InChI=1S/C28H49N5O13P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-24-22(35)19(45-28(24)49)15-43-48(39,40)46-47(37,38)42-14-18-21(34)23(36)27(44-18)33-17-32-20-25(29)30-16-31-26(20)33/h16-19,21-24,27-28,34-36,49H,2-15H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t18-,19-,21-,22-,23-,24-,27-,28-/m1/s1 | 定義日: | 2014-12-09 | 最終更新日: | 2016-01-08 | 公開日: | 2016-01-13 | 識別子(ID): | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-(tridecyloxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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| 52T | 表記: | (4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate | 組成式: | C19 H26 N4 O4 | SMILES: | C(n2c1c(C(OC(NC(C)C)=O)CCC1(O)C)nn2)c3ccc(cc3)OC | InChi: | InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19-/m1/s1 | 定義日: | 2015-07-20 | 最終更新日: | 2016-01-08 | 公開日: | 2016-01-13 | 識別子(ID): | (4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate |
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| 94A | 表記: | (4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate | 組成式: | C19 H26 N4 O4 | SMILES: | O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3ccc(OC)cc3)(C)O | InChi: | InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m1/s1 | 定義日: | 2015-08-12 | 最終更新日: | 2016-01-08 | 公開日: | 2016-01-13 | 識別子(ID): | (4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate |
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| 4KG | 表記: | 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one | 組成式: | C25 H23 N3 O2 | SMILES: | c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=O)c5ccccc5 | InChi: | InChI=1S/C25H23N3O2/c26-25-27-22-15-19(17-7-3-1-4-8-17)11-13-21(22)24(29)28(25)16-20-12-14-23(30-20)18-9-5-2-6-10-18/h1-11,13,15,20,23H,12,14,16H2,(H2,26,27)/t20-,23+/m1/s1 | 定義日: | 2015-03-28 | 最終更新日: | 2016-01-08 | 公開日: | 2016-01-13 | 識別子(ID): | 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one |
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| OMR | 表記: | [(2S,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] tetradecanoate | 組成式: | C29 H49 N5 O15 P2 | SMILES: | OC4OC(COP(=O)(O)OP(OCC3C(C(C(n2c1ncnc(N)c1nc2)O3)O)O)(=O)O)C(O)C4OC(=O)CCCCCCCCCCCCC | InChi: | InChI=1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/t18-,19-,22-,23-,24-,25-,28-,29+/m1/s1 | 定義日: | 2015-03-09 | 最終更新日: | 2015-12-31 | 公開日: | 2016-01-05 | 識別子(ID): | (2S,3R,4R,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,4-dihydroxytetrahydrofuran-3-yl tetradecanoate (non-preferred name) |
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| 45H | 表記: | beta,beta-carotene-4,4'-dione | 組成式: | C40 H52 O2 | SMILES: | O=C1CCC(C)(C(=C1C)[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(=[C@H]C=CC=C(C=CC=C(C=CC=2C(C)(CCC(=O)C=2C)C)C)C)C)C | InChi: | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ | 別名: | Isomer of Canthaxanthin | 定義日: | 2015-02-09 | 最終更新日: | 2015-12-21 | 公開日: | 2015-07-15 | 識別子(ID): | beta,beta-carotene-4,4'-dione |
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| S8M | 表記: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol | 組成式: | C14 H20 N10 O3 S | SMILES: | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4 | InChi: | InChI=1S/C14H20N10O3S/c15-6(12-20-22-23-21-12)1-2-28-3-7-9(25)10(26)14(27-7)24-5-19-8-11(16)17-4-18-13(8)24/h4-7,9-10,14,25-26H,1-3,15H2,(H2,16,17,18)(H,20,21,22,23)/t6-,7+,9+,10+,14+/m0/s1 | 定義日: | 2015-10-23 | 最終更新日: | 2015-12-18 | 公開日: | 2015-12-23 | 識別子(ID): | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol |
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| KE9 | 表記: | (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID | 組成式: | C25 H25 F3 N2 O2 | SMILES: | C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F | InChi: | InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | 定義日: | 2015-08-15 | 最終更新日: | 2015-12-11 | 公開日: | 2015-12-16 | 識別子(ID): | (E)-3-[3,5-bis(fluoranyl)-4-[(1R,3R)-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid |
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| 50M | 表記: | (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione | 組成式: | C17 H18 N4 O6 | SMILES: | C32C4(Cc1cc(ccc1N2CC(OC3C)C)[N+]([O-])=O)C(NC(=O)N=C4O)=O | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | 定義日: | 2015-07-08 | 最終更新日: | 2015-12-11 | 公開日: | 2015-12-16 | 識別子(ID): | (2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione |
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| 53L | 表記: | (2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione | 組成式: | C17 H18 N4 O6 | SMILES: | C13C(OC(CN1c2ccc(N(=O)=O)cc2CC34C(O)=NC(NC4=O)=O)C)C | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | 定義日: | 2015-07-22 | 最終更新日: | 2015-12-11 | 公開日: | 2015-12-16 | 識別子(ID): | (2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione |
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| 53M | 表記: | (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one | 組成式: | C17 H18 N4 O6 | SMILES: | C21C4(Cc3c(N1CC(OC2C)C)ccc([N+]([O-])=O)c3)C(=NC(=O)N=C4O)O | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | 定義日: | 2015-07-22 | 最終更新日: | 2015-12-11 | 公開日: | 2015-12-16 | 識別子(ID): | (2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one |
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| 54Q | 表記: | (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | 組成式: | C17 H18 N4 O6 | SMILES: | O=[N+](c1ccc2c(c1)CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-] | InChi: | InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1 | 定義日: | 2015-07-24 | 最終更新日: | 2015-12-11 | 公開日: | 2015-12-16 | 識別子(ID): | (2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione |
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| GOH | 表記: | 5-[2-cyclopropyl-5-(1H-pyrrol-1-yl)-1,3-oxazol-4-yl]-1H-1,2,3,4-tetrazole | 組成式: | C11 H10 N6 O | SMILES: | C1CC1c2oc(n3cccc3)c(n2)c4[nH]nnn4 | InChi: | InChI=1S/C11H10N6O/c1-2-6-17(5-1)11-8(9-13-15-16-14-9)12-10(18-11)7-3-4-7/h1-2,5-7H,3-4H2,(H,13,14,15,16) | 定義日: | 2015-09-10 | 最終更新日: | 2015-12-11 | 公開日: | 2015-12-16 | 識別子(ID): | 2-cyclopropyl-5-pyrrol-1-yl-4-(1H-1,2,3,4-tetrazol-5-yl)-1,3-oxazole |
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| 5JM | 表記: | 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid | 組成式: | C26 H21 Cl N6 O4 | SMILES: | N(c1ccc(C(O)=O)cc1)C(C(NC([C@H]=[C@H]c2cc(Cl)ccc2n3nnnc3)=O)Cc4ccccc4)=O | InChi: | InChI=1S/C26H21ClN6O4/c27-20-9-12-23(33-16-28-31-32-33)19(15-20)8-13-24(34)30-22(14-17-4-2-1-3-5-17)25(35)29-21-10-6-18(7-11-21)26(36)37/h1-13,15-16,22H,14H2,(H,29,35)(H,30,34)(H,36,37)/b13-8+/t22-/m0/s1 | 定義日: | 2015-10-02 | 最終更新日: | 2015-12-04 | 公開日: | 2015-12-09 | 識別子(ID): | 4-[(N-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-L-phenylalanyl)amino]benzoic acid |
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| 43L | 表記: | (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine | 組成式: | C16 H13 Br2 N5 | SMILES: | Brc1cccc(c1)C3n4nnnc4NC(c2cccc(Br)c2)C3 | InChi: | InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1 | 定義日: | 2015-01-28 | 最終更新日: | 2015-12-04 | 公開日: | 2015-12-09 | 識別子(ID): | (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine |
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| VT1 | 表記: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol | 組成式: | C23 H16 F7 N5 O2 | SMILES: | FC(F)(F)COc1ccc(cc1)c2ccc(nc2)C(F)(F)C(O)(c3ccc(F)cc3F)Cn4nnnc4 | InChi: | InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1 | 定義日: | 2015-02-26 | 最終更新日: | 2015-11-27 | 公開日: | 2015-12-02 | 識別子(ID): | (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol |
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| 3YO | 表記: | N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide | 組成式: | C27 H24 F N7 O2 S | SMILES: | O=C3C(Nc1nn2c(c1)CN(C)CC2)=CC(=NN3)c4c(c(c(F)cc4)NC(=O)c6sc5ccccc5c6)C | InChi: | InChI=1S/C27H24FN7O2S/c1-15-18(7-8-19(28)25(15)30-27(37)23-11-16-5-3-4-6-22(16)38-23)20-13-21(26(36)32-31-20)29-24-12-17-14-34(2)9-10-35(17)33-24/h3-8,11-13H,9-10,14H2,1-2H3,(H,30,37)(H,32,36)(H,29,31,33) | 定義日: | 2014-12-10 | 最終更新日: | 2015-11-27 | 公開日: | 2015-12-02 | 識別子(ID): | N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide |
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| VYI | 表記: | N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE | 組成式: | C21 H18 F2 N2 O3 S | SMILES: | Fc1ccc(cc1)[S](=O)(=O)N2CCOc3cccc(Nc4ccccc4F)c3C2 | InChi: | InChI=1S/C21H18F2N2O3S/c22-15-8-10-16(11-9-15)29(26,27)25-12-13-28-21-7-3-6-19(17(21)14-25)24-20-5-2-1-4-18(20)23/h1-11,24H,12-14H2 | 定義日: | 2015-09-16 | 最終更新日: | 2015-11-20 | 公開日: | 2015-11-25 | 識別子(ID): | N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-6-amine |
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