| 8HZ | 表記: | 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol | 組成式: | C21 H19 N3 O | SMILES: | Cc1ccc(Nc2n3cccc(C)c3nc2c4ccc(O)cc4)cc1 | InChi: | InChI=1S/C21H19N3O/c1-14-5-9-17(10-6-14)22-21-19(16-7-11-18(25)12-8-16)23-20-15(2)4-3-13-24(20)21/h3-13,22,25H,1-2H3 | 定義日: | 2017-02-08 | 最終更新日: | 2017-05-26 | 公開日: | 2017-05-31 | 識別子(ID): | 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol |
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| 8Q5 | 表記: | ~{N}-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide | 組成式: | C20 H23 N5 O | SMILES: | CC(C)CNc1nccn2c(cnc12)c3ccc(cc3)C(=O)NC4CC4 | InChi: | InChI=1S/C20H23N5O/c1-13(2)11-22-18-19-23-12-17(25(19)10-9-21-18)14-3-5-15(6-4-14)20(26)24-16-7-8-16/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3,(H,21,22)(H,24,26) | 定義日: | 2017-02-23 | 最終更新日: | 2017-05-26 | 公開日: | 2017-05-31 | 識別子(ID): | ~{N}-cyclopropyl-4-[8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide |
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| 8QW | 表記: | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide | 組成式: | C29 H26 F N5 O4 S | SMILES: | COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[CH](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O | InChi: | InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 | 定義日: | 2017-02-27 | 最終更新日: | 2017-05-26 | 公開日: | 2017-05-31 | 識別子(ID): | (2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide |
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| 74G | 表記: | 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium | 組成式: | C38 H51 N6 O6 S2 | SMILES: | C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)CN3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)=O | InChi: | InChI=1S/C38H50N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,36-37H,6-7,12-13,15-16,18-26H2,1H3,(H3-,39,40,41,42,45,46,47)/p+1/t29-,33-,36-,37-/m0/s1 | 定義日: | 2016-08-23 | 最終更新日: | 2017-05-19 | 公開日: | 2017-05-24 | 識別子(ID): | 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium |
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| 91W | 表記: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{R},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | 組成式: | C28 H44 O4 | SMILES: | C[CH]([CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C | InChi: | InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25+,26-,28+/m0/s1 | 定義日: | 2017-04-03 | 最終更新日: | 2017-05-19 | 公開日: | 2017-05-24 | 識別子(ID): | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{R},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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| 6MM | 表記: | 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name) | 組成式: | C21 H26 N6 O6 | SMILES: | C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n3)C5OC(OC45)(C)C)O6)(C)C | InChi: | InChI=1S/C21H26N6O6/c1-19(2)29-8-21(33-19)15-14(31-20(3,4)32-15)13(30-21)7-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15-,21+/m1/s1 | 定義日: | 2016-05-09 | 最終更新日: | 2017-05-19 | 公開日: | 2017-05-24 | 識別子(ID): | 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name) |
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| 6MQ | 表記: | methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside | 組成式: | C18 H22 N6 O5 | SMILES: | COC4C5C(C(CNc3nc1c(cc2c(c1)N=C(NC2=O)N)n3)O4)OC(O5)(C)C | InChi: | InChI=1S/C18H22N6O5/c1-18(2)28-12-11(27-15(26-3)13(12)29-18)6-20-17-22-9-4-7-8(5-10(9)23-17)21-16(19)24-14(7)25/h4-5,11-13,15H,6H2,1-3H3,(H2,20,22,23)(H3,19,21,24,25)/t11-,12-,13-,15-/m1/s1 | 定義日: | 2016-05-09 | 最終更新日: | 2017-05-19 | 公開日: | 2017-05-24 | 識別子(ID): | methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside |
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| 9CW | 表記: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | 組成式: | C28 H44 O4 | SMILES: | C[CH]([CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C | InChi: | InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25-,26-,28+/m0/s1 | 定義日: | 2017-05-09 | 最終更新日: | 2017-05-19 | 公開日: | 2017-05-24 | 識別子(ID): | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{S})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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| 9CZ | 表記: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{R})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | 組成式: | C28 H44 O4 | SMILES: | C[CH]([CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C | InChi: | InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25-,26+,28+/m0/s1 | 定義日: | 2017-05-09 | 最終更新日: | 2017-05-19 | 公開日: | 2017-05-24 | 識別子(ID): | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{R})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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| 8S8 | 表記: | (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid | 組成式: | C34 H40 Cl N5 O7 | SMILES: | C[CH]1C=C[CH]2CC[CH](N2C(=O)[CH]1NC(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34)C(O)=O | InChi: | InChI=1S/C34H40ClN5O7/c1-19-8-9-22-11-13-27(32(45)46)39(22)31(44)28(19)37-29(42)26-12-10-23-14-16-34(33(47)40(23)26)15-5-17-38(34)30(43)25(36-20(2)41)18-21-6-3-4-7-24(21)35/h3-4,6-9,14,16,19,22-23,25-28H,5,10-13,15,17-18H2,1-2H3,(H,36,41)(H,37,42)(H,45,46)/t19-,22+,23+,25+,26+,27+,28+,34-/m1/s1 | 定義日: | 2017-03-02 | 最終更新日: | 2017-05-19 | 公開日: | 2017-05-24 | 識別子(ID): | (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid |
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| 85V | 表記: | 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol | 組成式: | C23 H23 Cl N2 O5 | SMILES: | c6c(C1(CO)CC1)ccc(c2c(cc3c(c2)nc(n3)OC5C4C(C(CO4)O)OC5)Cl)c6 | InChi: | InChI=1S/C23H23ClN2O5/c24-15-8-17-16(7-14(15)12-1-3-13(4-2-12)23(11-27)5-6-23)25-22(26-17)31-19-10-30-20-18(28)9-29-21(19)20/h1-4,7-8,18-21,27-28H,5-6,9-11H2,(H,25,26)/t18-,19-,20-,21-/m1/s1 | 定義日: | 2017-01-06 | 最終更新日: | 2017-05-12 | 公開日: | 2017-05-17 | 識別子(ID): | 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol |
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| 8GN | 表記: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide | 組成式: | C24 H29 N9 O | SMILES: | CN(C)[CH]1CCN(C1)c2ccc(Nc3cc(NC4CC4)n5ncc(C#N)c5n3)cc2NC(C)=O | InChi: | InChI=1S/C24H29N9O/c1-15(34)27-20-10-18(6-7-21(20)32-9-8-19(14-32)31(2)3)28-22-11-23(29-17-4-5-17)33-24(30-22)16(12-25)13-26-33/h6-7,10-11,13,17,19,29H,4-5,8-9,14H2,1-3H3,(H,27,34)(H,28,30)/t19-/m1/s1 | 定義日: | 2017-02-06 | 最終更新日: | 2017-05-12 | 公開日: | 2017-05-17 | 識別子(ID): | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]ethanamide |
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| 8HH | 表記: | ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine | 組成式: | C13 H13 N5 | SMILES: | CCNc1cc(nc2ccnn12)c3cccnc3 | InChi: | InChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3 | 定義日: | 2017-02-07 | 最終更新日: | 2017-05-12 | 公開日: | 2017-05-17 | 識別子(ID): | ~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine |
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| 8HN | 表記: | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid | 組成式: | C22 H21 N7 O3 | SMILES: | OC(=O)C[CH]1CCCN1c2cc(Nc3ccc4NC(=O)CCc4c3)n5ncc(C#N)c5n2 | InChi: | InChI=1S/C22H21N7O3/c23-11-14-12-24-29-19(25-15-4-5-17-13(8-15)3-6-20(30)26-17)10-18(27-22(14)29)28-7-1-2-16(28)9-21(31)32/h4-5,8,10,12,16,25H,1-3,6-7,9H2,(H,26,30)(H,31,32)/t16-/m0/s1 | 定義日: | 2017-02-07 | 最終更新日: | 2017-05-12 | 公開日: | 2017-05-17 | 識別子(ID): | 2-[(2~{S})-1-[3-cyano-7-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]ethanoic acid |
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| 4ZS | 表記: | N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide | 組成式: | C26 H30 F N7 O2 S | SMILES: | c4(c2n1c(cc(c(c1)C)CN(C)C)nc2c3cc(c(cc3)F)NS(=O)(=O)C)nc(ncc4)NCC5CC5 | InChi: | InChI=1S/C26H30FN7O2S/c1-16-14-34-23(12-19(16)15-33(2)3)31-24(18-7-8-20(27)22(11-18)32-37(4,35)36)25(34)21-9-10-28-26(30-21)29-13-17-5-6-17/h7-12,14,17,32H,5-6,13,15H2,1-4H3,(H,28,29,30) | 定義日: | 2015-07-02 | 最終更新日: | 2017-05-05 | 公開日: | 2017-05-10 | 識別子(ID): | N-[5-(3-{2-[(cyclopropylmethyl)amino]pyrimidin-4-yl}-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl)-2-fluorophenyl]methanesulfonamide |
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| 6J7 | 表記: | 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one | 組成式: | C10 H11 Br N5 O7 P | SMILES: | Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N | InChi: | InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1 | 定義日: | 2016-04-13 | 最終更新日: | 2017-04-14 | 公開日: | 2017-04-19 | 識別子(ID): | 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one |
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| 8QB | 表記: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one | 組成式: | C16 H19 N5 O2 | SMILES: | O=C1NCCn2cc(cc12)c3ccnc(NC4CCOCC4)n3 | InChi: | InChI=1S/C16H19N5O2/c22-15-14-9-11(10-21(14)6-5-17-15)13-1-4-18-16(20-13)19-12-2-7-23-8-3-12/h1,4,9-10,12H,2-3,5-8H2,(H,17,22)(H,18,19,20) | 定義日: | 2017-02-24 | 最終更新日: | 2017-04-14 | 公開日: | 2017-04-19 | 識別子(ID): | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one |
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| 6FW | 表記: | 2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one | 組成式: | C16 H15 Cl N5 O7 P S | SMILES: | C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O | InChi: | InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1 | 定義日: | 2016-04-01 | 最終更新日: | 2017-04-07 | 公開日: | 2017-04-12 | 識別子(ID): | 2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one |
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| 6E3 | 表記: | 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione | 組成式: | C10 H12 N2 O2 | SMILES: | O=C1C(=C(C)N2N1C(C(C)=C2C)=O)C | InChi: | InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3 | 定義日: | 2016-03-19 | 最終更新日: | 2017-03-24 | 公開日: | 2017-03-29 | 識別子(ID): | 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione |
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| 8G1 | 表記: | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile | 組成式: | C26 H18 Cl F N4 O4 | SMILES: | C=51C(CCN(C1=O)Cc2ccc(c(c2)Cl)F)=C6C(=O)NC3(CCc4c3c(C#N)ccc4)N6C(C=5O)=O | InChi: | InChI=1S/C26H18ClFN4O4/c27-17-10-13(4-5-18(17)28)12-31-9-7-16-19(24(31)35)22(33)25(36)32-21(16)23(34)30-26(32)8-6-14-2-1-3-15(11-29)20(14)26/h1-5,10,33H,6-9,12H2,(H,30,34)/t26-/m1/s1 | 定義日: | 2017-02-03 | 最終更新日: | 2017-03-24 | 公開日: | 2017-03-29 | 識別子(ID): | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile |
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| 8G4 | 表記: | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione | 組成式: | C28 H24 Cl F N4 O6 | SMILES: | Fc1ccc(cc1Cl)CN2C(C=7C(CC2)=C3N(C6(N(C3=O)CCN4C(C=CC4=O)=O)C5CC5CC6)C(=O)C=7O)=O | InChi: | InChI=1S/C28H24ClFN4O6/c29-18-11-14(1-2-19(18)30)13-31-8-6-16-22(25(31)38)24(37)27(40)34-23(16)26(39)33(28(34)7-5-15-12-17(15)28)10-9-32-20(35)3-4-21(32)36/h1-4,11,15,17,37H,5-10,12-13H2/t15-,17+,28+/m1/s1 | 定義日: | 2017-02-03 | 最終更新日: | 2017-03-24 | 公開日: | 2017-03-29 | 識別子(ID): | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione |
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| RPQ | 表記: | D-rhamnopyranose tetrazole | 組成式: | C6 H10 N4 O3 | SMILES: | C[CH]1[CH](O)[CH](O)[CH](O)c2nnnn12 | InChi: | InChI=1S/C6H10N4O3/c1-2-3(11)4(12)5(13)6-7-8-9-10(2)6/h2-5,11-13H,1H3/t2-,3-,4+,5+/m0/s1 | 定義日: | 2016-12-20 | 最終更新日: | 2017-03-17 | 公開日: | 2017-03-22 | 識別子(ID): | (5~{S},6~{S},7~{R},8~{S})-5-methyl-5,6,7,8-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol |
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| BMK | 表記: | (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene | 組成式: | C16 H15 N | SMILES: | CC23c1c(cccc1)CC(N2)c4ccccc34 | InChi: | InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1 | 定義日: | 2017-01-31 | 最終更新日: | 2017-03-17 | 公開日: | 2017-03-22 | 識別子(ID): | (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene |
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| 7LF | 表記: | 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium | 組成式: | C22 H18 F N2 O | SMILES: | [n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4ccc(cc4)C | InChi: | InChI=1S/C22H18FN2O/c1-16-4-6-17(7-5-16)21(26)15-25-14-13-24-12-2-3-20(24)22(25)18-8-10-19(23)11-9-18/h2-14H,15H2,1H3/q+1 | 定義日: | 2016-11-10 | 最終更新日: | 2017-02-24 | 公開日: | 2017-03-01 | 識別子(ID): | 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium |
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| 7FX | 表記: | [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone | 組成式: | C14 H12 F3 N3 O3 | SMILES: | Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F | InChi: | InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1 | 定義日: | 2016-10-19 | 最終更新日: | 2017-02-17 | 公開日: | 2017-02-22 | 識別子(ID): | [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone |
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