| 4EW | 表記: | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine | 組成式: | C20 H19 Cl F N9 | SMILES: | C1C6CCC(C1)C(Nc4c(cnc(c3c2cc(Cl)cnc2nc3)n4)F)C6c5nnnn5 | InChi: | InChI=1S/C20H19ClFN9/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20-28-30-31-29-20/h5-10,15-16H,1-4H2,(H,23,24)(H,25,26,27)(H,28,29,30,31)/t9-,10+,15-,16-/m0/s1 | 定義日: | 2015-03-12 | 最終更新日: | 2015-04-10 | 公開日: | 2015-04-15 | 識別子(ID): | 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1R,2S,3S,4R)-3-(1H-tetrazol-5-yl)bicyclo[2.2.2]oct-2-yl]pyrimidin-4-amine |
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| H4M | 表記: | 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN | 組成式: | C31 H45 N6 O16 P | SMILES: | N1=C(N)NC(C2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C5O)O)C)=O | InChi: | InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19?,20+,22+,24-,25+,26+,30-/m0/s1 | 定義日: | 2004-12-16 | 最終更新日: | 2015-04-08 | 識別子(ID): | 1-{4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]phenyl}-1-deoxy-5-O-{5-O-[(R)-(1,3-dicarboxypropoxy)(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-ribitol |
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| L7G | 表記: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione | 組成式: | C23 H31 N5 O3 S2 | SMILES: | O=C2NCc1nccc(c1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3 | InChi: | InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1 | 定義日: | 2014-10-23 | 最終更新日: | 2015-04-03 | 公開日: | 2015-04-08 | 識別子(ID): | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione |
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| L8G | 表記: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione | 組成式: | C23 H31 N5 O3 S2 | SMILES: | O=C1NC(C(=O)NC(/C=C/CCS)CC(=O)NCc3nc(C2=NC1(C)CS2)ccc3)C(C)C | InChi: | InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-15(7-4-5-10-32)11-18(29)24-12-16-8-6-9-17(25-16)21-28-23(3,13-33-21)22(31)27-19/h4,6-9,14-15,19,32H,5,10-13H2,1-3H3,(H,24,29)(H,26,30)(H,27,31)/b7-4+/t15-,19+,23+/m1/s1 | 定義日: | 2014-10-23 | 最終更新日: | 2015-04-03 | 公開日: | 2015-04-08 | 識別子(ID): | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione |
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| 66B | 表記: | (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid | 組成式: | C24 H36 O3 | SMILES: | O=C(O)CCCCC(=O)C[C@H]=[C@H]CC[C@H]=[C@H]C[C@H]=CCC=C/CC=C/CC | InChi: | InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-22H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12-,17-16+ | 定義日: | 2014-11-26 | 最終更新日: | 2015-04-03 | 公開日: | 2015-04-08 | 識別子(ID): | (8E,12Z,15Z,18Z,21Z)-6-oxotetracosa-8,12,15,18,21-pentaenoic acid |
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| 482 | 表記: | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide | 組成式: | C10 H15 N O4 | SMILES: | O=C1OCCC1NC(=O)CC(=O)CCC | InChi: | InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1 | 定義日: | 2015-02-11 | 最終更新日: | 2015-04-03 | 公開日: | 2015-04-08 | 識別子(ID): | 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide |
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| IXP | 表記: | (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate | 組成式: | C49 H50 Cl N3 O13 | SMILES: | Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)NCCCCNC(=O)CCC(=O)OC8c5c(cc4OCOc4c5)C(c6cc(OC)c(OC)c(OC)c6)C7C(=O)OCC78 | InChi: | InChI=1S/C49H50ClN3O13/c1-26-31(32-20-30(59-2)12-13-36(32)53(26)48(57)27-8-10-29(50)11-9-27)23-42(55)52-17-7-6-16-51-41(54)14-15-43(56)66-46-34-22-38-37(64-25-65-38)21-33(34)44(45-35(46)24-63-49(45)58)28-18-39(60-3)47(62-5)40(19-28)61-4/h8-13,18-22,35,44-46H,6-7,14-17,23-25H2,1-5H3,(H,51,54)(H,52,55)/t35-,44+,45-,46-/m1/s1 | 定義日: | 2014-02-19 | 最終更新日: | 2015-04-03 | 公開日: | 2015-04-08 | 識別子(ID): | (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate |
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| F6R | 表記: | FRUCTOSE -6-PHOSPHATE | 組成式: | C6 H13 O9 P | SMILES: | C(C(C(C(C(COP(O)(O)=O)O)O)O)=O)O | InChi: | InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1 | 定義日: | 2005-02-21 | 最終更新日: | 2015-04-01 | 識別子(ID): | 6-O-phosphono-D-fructose |
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| T6K | 表記: | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate | 組成式: | C16 H26 N2 O15 P2 | SMILES: | C3(C(OC(OP(O)(OP(OCC1OC(CC1O)N2C(NC(C(C2)C)=O)=O)(=O)O)=O)C(O)C3O)C)=O | InChi: | InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h6-10,12-13,15,19,21-22H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t6-,7-,8+,9-,10-,12+,13-,15-/m1/s1 | 定義日: | 2015-03-18 | 最終更新日: | 2015-03-27 | 公開日: | 2015-04-01 | 識別子(ID): | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name) |
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| SI5 | 表記: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | 組成式: | C17 H18 F2 N4 O S | SMILES: | Fc1ccc(c(F)c1)C42N=C(SCC4CC(OC2)c3cn(nc3)C)N | InChi: | InChI=1S/C17H18F2N4OS/c1-23-7-10(6-21-23)15-4-11-8-25-16(20)22-17(11,9-24-15)13-3-2-12(18)5-14(13)19/h2-3,5-7,11,15H,4,8-9H2,1H3,(H2,20,22)/t11-,15+,17-/m0/s1 | 定義日: | 2015-01-26 | 最終更新日: | 2015-03-27 | 公開日: | 2015-04-01 | 識別子(ID): | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
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| 3Z9 | 表記: | methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate | 組成式: | C34 H40 N4 O8 S | SMILES: | O=C(N2C(c1c(ccc(NC(=O)OC)c1)S(=O)(=O)C(C)C)CCC2)C(c3ccc(OC)c(OC)c3)Nc5cc4C(=O)NCCc4cc5 | InChi: | InChI=1S/C34H40N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-13,17-20,27,31,36H,6-7,14-16H2,1-5H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1 | 定義日: | 2014-12-11 | 最終更新日: | 2015-03-20 | 公開日: | 2015-03-25 | 識別子(ID): | methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate |
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| US4 | 表記: | [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate | 組成式: | C21 H28 N7 O11 P | SMILES: | O=C1C(=CN(C(=O)N1)C5OC(COP(=O)(O)O)C(OCOCC4OC(n3cnc2c(ncnc23)N)CC4O)C5)C | InChi: | InChI=1S/C21H28N7O11P/c1-10-4-27(21(31)26-20(10)30)16-3-12(14(39-16)6-37-40(32,33)34)36-9-35-5-13-11(29)2-15(38-13)28-8-25-17-18(22)23-7-24-19(17)28/h4,7-8,11-16,29H,2-3,5-6,9H2,1H3,(H2,22,23,24)(H,26,30,31)(H2,32,33,34)/t11-,12-,13+,14+,15+,16+/m0/s1 | 定義日: | 2009-06-12 | 最終更新日: | 2015-03-19 | 識別子(ID): | [(2R,3S,5R)-3-({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl]methoxy}methoxy)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name) |
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| TWL | 表記: | ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE | 組成式: | C10 H14 N2 O2 | SMILES: | CCOC(=O)[CH]1CCc2[nH]ncc2C1 | InChi: | InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)/t7-/m1/s1 | 定義日: | 2015-03-10 | 最終更新日: | 2015-03-13 | 公開日: | 2015-03-18 | 識別子(ID): | ethyl (5R)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate |
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| X00 | 表記: | {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | 組成式: | C44 H58 N4 O3 S2 Si2 | SMILES: | O=C(c1cc(cc(SC)c1)[Si](O[Si](c4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4)(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6 | InChi: | InChI=1S/C44H58N4O3S2Si2/c1-52-39-23-37(43(49)47-17-13-33(14-18-47)35-11-7-9-31(21-35)29-45)25-41(27-39)54(3,4)51-55(5,6)42-26-38(24-40(28-42)53-2)44(50)48-19-15-34(16-20-48)36-12-8-10-32(22-36)30-46/h7-12,21-28,33-34H,13-20,29-30,45-46H2,1-6H3 | 定義日: | 2013-09-17 | 最終更新日: | 2015-03-13 | 公開日: | 2015-03-18 | 識別子(ID): | {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) |
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| 2AJ | 表記: | [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | 組成式: | C46 H54 N4 O5 Si2 | SMILES: | O=C(N2CCC(c1cccc(c1)CN)CC2)c3ccc4occ(c4c3)[Si](O[Si](c5c6cc(ccc6oc5)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C | InChi: | InChI=1S/C46H54N4O5Si2/c1-56(2,43-29-53-41-13-11-37(25-39(41)43)45(51)49-19-15-33(16-20-49)35-9-5-7-31(23-35)27-47)55-57(3,4)44-30-54-42-14-12-38(26-40(42)44)46(52)50-21-17-34(18-22-50)36-10-6-8-32(24-36)28-48/h5-14,23-26,29-30,33-34H,15-22,27-28,47-48H2,1-4H3 | 定義日: | 2013-09-16 | 最終更新日: | 2015-03-13 | 公開日: | 2015-03-18 | 識別子(ID): | [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) |
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| 2AV | 表記: | [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | 組成式: | C46 H54 N4 O3 S2 Si2 | SMILES: | O=C(N2CCC(c1cccc(c1)CN)CC2)c4sc3cccc(c3c4)[Si](O[Si](c5cccc6sc(cc56)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C | InChi: | InChI=1S/C46H54N4O3S2Si2/c1-56(2,43-15-7-13-39-37(43)27-41(54-39)45(51)49-21-17-33(18-22-49)35-11-5-9-31(25-35)29-47)53-57(3,4)44-16-8-14-40-38(44)28-42(55-40)46(52)50-23-19-34(20-24-50)36-12-6-10-32(26-36)30-48/h5-16,25-28,33-34H,17-24,29-30,47-48H2,1-4H3 | 定義日: | 2013-09-16 | 最終更新日: | 2015-03-13 | 公開日: | 2015-03-18 | 識別子(ID): | [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) |
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| 3VO | 表記: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | 組成式: | C13 H14 F2 N2 O S | SMILES: | Fc1ccc(c(F)c1)C32N=C(SCC3CCOC2)N | InChi: | InChI=1S/C13H14F2N2OS/c14-9-1-2-10(11(15)5-9)13-7-18-4-3-8(13)6-19-12(16)17-13/h1-2,5,8H,3-4,6-7H2,(H2,16,17)/t8-,13-/m0/s1 | 定義日: | 2014-11-17 | 最終更新日: | 2015-02-27 | 公開日: | 2015-03-04 | 識別子(ID): | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
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| 3VP | 表記: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine | 組成式: | C14 H15 F3 N2 O S | SMILES: | Fc1ccc(c(F)c1)C32N=C(SCC3CC(OC2)CF)N | InChi: | InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1 | 定義日: | 2014-11-17 | 最終更新日: | 2015-02-27 | 公開日: | 2015-03-04 | 識別子(ID): | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine |
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| 40W | 表記: | 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide | 組成式: | C18 H20 N2 O2 | SMILES: | O=C(N)c1ccc(cc1)n3c2c(C(=O)CC(C2)(C)C)c(c3)C | InChi: | InChI=1S/C18H20N2O2/c1-11-10-20(13-6-4-12(5-7-13)17(19)22)14-8-18(2,3)9-15(21)16(11)14/h4-7,10H,8-9H2,1-3H3,(H2,19,22) | 定義日: | 2015-01-08 | 最終更新日: | 2015-02-27 | 公開日: | 2015-03-04 | 識別子(ID): | 4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide |
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| HXJ | 表記: | 2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium | 組成式: | C21 H44 N2 O6 P | SMILES: | O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OCC[N+](C)(C)C)O | InChi: | InChI=1S/C21H43N2O6P/c1-6-8-10-11-13-14-20(24)19(22-21(25)15-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h13-14,19-20,24H,6-12,15-18H2,1-5H3,(H-,22,25,26,27)/p+1/b14-13+/t19-,20+/m0/s1 | 定義日: | 2014-07-11 | 最終更新日: | 2015-02-27 | 公開日: | 2015-03-04 | 識別子(ID): | (4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyoct-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphatetradecan-1-aminium 4-oxide |
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| 0JC | 表記: | Di-mu-iodobis(ethylenediamine)diplatinum(II) | 組成式: | C4 H16 I2 N4 Pt2 | SMILES: | [Pt+]12(NCCN1)I[Pt+]3(I2)NCCN3 | InChi: | InChI=1S/2C2H8N2.2HI.2Pt/c2*3-1-2-4 | 定義日: | 2012-01-22 | 最終更新日: | 2015-02-26 | 公開日: | 2012-11-30 | 識別子(ID): | 6$l^{2},12$l^{2}-diioda-1$l^{4},4$l^{4},8$l^{4},11$l^{4}-tetraza-5$l^{4},7$l^{4}-diplatinadispiro[4.1.4^{7}.1^{5}]dodecane |
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| 3Y4 | 表記: | methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate | 組成式: | C29 H26 Cl2 N8 O3 | SMILES: | O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)CCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5 | InChi: | InChI=1S/C29H26Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1 | 定義日: | 2014-12-09 | 最終更新日: | 2015-02-13 | 公開日: | 2015-02-18 | 識別子(ID): | methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate |
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| 3Y5 | 表記: | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea | 組成式: | C27 H23 Cl2 N11 O | SMILES: | Clc2cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)c(Cl)n5)Cc6ccccc6 | InChi: | InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/m0/s1 | 定義日: | 2014-12-09 | 最終更新日: | 2015-02-13 | 公開日: | 2015-02-18 | 識別子(ID): | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea |
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| 3YU | 表記: | (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide | 組成式: | C28 H23 Cl N10 O | SMILES: | Clc2cc(c(n1nnnc1)cc2)C=CC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)cn5)Cc6ccccc6 | InChi: | InChI=1S/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/m0/s1 | 定義日: | 2014-12-10 | 最終更新日: | 2015-02-13 | 公開日: | 2015-02-18 | 識別子(ID): | (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide |
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| 70X | 表記: | N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide | 組成式: | C23 H28 N4 O2 | SMILES: | O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C | InChi: | InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | 定義日: | 2015-02-10 | 最終更新日: | 2015-02-13 | 公開日: | 2015-02-18 | 識別子(ID): | N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide |
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