| V0M | 表記: | 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid | 組成式: | C24 H20 Cl2 N2 O3 | SMILES: | C4(NC(=O)Cc2c(Nc1c(cccc1Cl)Cl)cccc2)(Cc3ccccc3C4)C(=O)O | InChi: | InChI=1S/C24H20Cl2N2O3/c25-18-9-5-10-19(26)22(18)27-20-11-4-3-6-15(20)12-21(29)28-24(23(30)31)13-16-7-1-2-8-17(16)14-24/h1-11,27H,12-14H2,(H,28,29)(H,30,31) | 定義日: | 2020-06-10 | 最終更新日: | 2020-09-18 | 公開日: | 2020-09-23 | 識別子(ID): | 2-[({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid |
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| VKP | 表記: | 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine | 組成式: | C16 H19 Cl2 N5 S | SMILES: | c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C | InChi: | InChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22) | 定義日: | 2020-08-24 | 最終更新日: | 2020-09-18 | 公開日: | 2020-09-23 | 識別子(ID): | 6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine |
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| VKS | 表記: | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine | 組成式: | C18 H24 Cl N7 O S | SMILES: | c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4 | InChi: | InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1 | 定義日: | 2020-08-24 | 最終更新日: | 2020-09-18 | 公開日: | 2020-09-23 | 識別子(ID): | (3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
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| H8Q | 表記: | ~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide | 組成式: | C53 H67 N9 O10 S | SMILES: | CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](Cc6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)c8ccccc8 | InChi: | InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37+,38+,39-,40-,43+,44-,45-/m0/s1 | 別名: | quinupristin | 定義日: | 2018-11-26 | 最終更新日: | 2020-09-16 | 公開日: | 2020-07-08 | 識別子(ID): | ~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide |
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| GKF | 表記: | 3-iodanyl-1~{H}-indazole-7-carbaldehyde | 組成式: | C8 H5 I N2 O | SMILES: | Ic1n[nH]c2c(C=O)cccc12 | InChi: | InChI=1S/C8H5IN2O/c9-8-6-3-1-2-5(4-12)7(6)10-11-8/h1-4H,(H,10,11) | 定義日: | 2020-09-03 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 3-iodanyl-1~{H}-indazole-7-carbaldehyde |
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| FJO | 表記: | propane-1,1,1,3-tetrol | 組成式: | C3 H8 O4 | SMILES: | OCCC(O)(O)O | InChi: | InChI=1S/C3H8O4/c4-2-1-3(5,6)7/h4-7H,1-2H2 | 定義日: | 2020-05-22 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | propane-1,1,1,3-tetrol |
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| LN4 | 表記: | 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea | 組成式: | C25 H21 F4 N7 O3 S | SMILES: | CN(c1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3 | InChi: | InChI=1S/C25H21F4N7O3S/c1-36(22-11-12-31-23(35-22)32-17-3-2-4-19(14-17)40(30,38)39)18-8-6-16(7-9-18)33-24(37)34-21-13-15(25(27,28)29)5-10-20(21)26/h2-14H,1H3,(H2,30,38,39)(H,31,32,35)(H2,33,34,37) | 定義日: | 2019-03-05 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea |
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| DY9 | 表記: | Fluostatin C | 組成式: | C18 H12 O6 | SMILES: | C[C]12O[CH]1[CH](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34)C2=O | InChi: | InChI=1S/C18H12O6/c1-18-16(23)7-5-9(20)12-10-6(3-2-4-8(10)19)14(21)13(12)11(7)15(22)17(18)24-18/h2-5,15,17,19-20,22H,1H3/t15-,17+,18-/m1/s1 | 定義日: | 2019-09-18 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 |
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| QDH | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | 組成式: | C20 H24 Cl F N4 O9 P2 | SMILES: | C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccccc4F | InChi: | InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1 | 定義日: | 2020-06-08 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
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| QGE | 表記: | [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | 組成式: | C18 H17 N O4 S | SMILES: | CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n3 | InChi: | InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3 | 定義日: | 2020-06-16 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate |
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| QGW | 表記: | [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate | 組成式: | C19 H19 N O4 S | SMILES: | CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)c3scc(C)n3 | InChi: | InChI=1S/C19H19NO4S/c1-5-6-13-7-14-16(8-15(13)24-12(4)21)23-11(3)17(18(14)22)19-20-10(2)9-25-19/h7-9H,5-6H2,1-4H3 | 定義日: | 2020-06-16 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate |
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| QSH | 表記: | 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid | 組成式: | C7 H4 Br2 O3 | SMILES: | OC(=O)c1cc(Br)c(O)c(Br)c1 | InChi: | InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) | 定義日: | 2020-07-31 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid |
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| QWQ | 表記: | 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine | 組成式: | C26 H30 N2 O3 | SMILES: | COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(CN4CCCC4)cc3 | InChi: | InChI=1S/C26H30N2O3/c1-18-22(20-9-7-19(8-10-20)17-28-11-5-6-12-28)15-27-16-23(18)21-13-24(29-2)26(31-4)25(14-21)30-3/h7-10,13-16H,5-6,11-12,17H2,1-4H3 | 定義日: | 2020-08-14 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine |
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| Q3J | 表記: | 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one | 組成式: | C16 H20 B F2 N3 O | SMILES: | CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F)(F)c2c1)C | InChi: | InChI=1S/C16H20BF2N3O/c1-5-21(6-2)13-8-7-12-9-15-16(23)20(4)11(3)22(15)17(18,19)14(12)10-13/h7-10H,5-6H2,1-4H3 | 定義日: | 2019-09-13 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one |
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| Q4E | 表記: | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one | 組成式: | C16 H16 Cl N3 O S | SMILES: | CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1 | InChi: | InChI=1S/C16H16ClN3OS/c1-16(2,3)15-19-11(8-22-15)7-20-9-18-13-5-4-10(17)6-12(13)14(20)21/h4-6,8-9H,7H2,1-3H3 | 定義日: | 2020-05-07 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one |
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| Q4T | 表記: | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid | 組成式: | C26 H22 Cl F3 N2 O4 | SMILES: | OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(O[CH]4CCCNC4)c(Cl)cc3F | InChi: | InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1 | 定義日: | 2020-05-11 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid |
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| Q4W | 表記: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one | 組成式: | C15 H16 Cl N3 O S | SMILES: | CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=O | InChi: | InChI=1S/C15H16ClN3OS/c1-9(2)14-18-11(7-21-14)6-19-8-17-13-4-3-10(16)5-12(13)15(19)20/h3-5,7-9,14,18H,6H2,1-2H3/t14-/m0/s1 | 定義日: | 2020-05-12 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one |
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| Q6H | 表記: | 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide | 組成式: | C18 H17 F N2 O3 Se | SMILES: | Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3 | InChi: | InChI=1S/C18H17FN2O3Se/c19-13-4-5-16(25)15(11-13)17(22)20-14-3-1-2-12(10-14)18(23)21-6-8-24-9-7-21/h1-5,10-11,25H,6-9H2,(H,20,22) | 定義日: | 2020-05-22 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide |
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| Q7W | 表記: | ~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide | 組成式: | C14 H12 Cl N O Se | SMILES: | Clc1cccc(CNC(=O)c2ccccc2[SeH])c1 | InChi: | InChI=1S/C14H12ClNOSe/c15-11-5-3-4-10(8-11)9-16-14(17)12-6-1-2-7-13(12)18/h1-8,18H,9H2,(H,16,17) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide |
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| Q8H | 表記: | ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide | 組成式: | C13 H12 N2 O Se | SMILES: | [SeH]c1ccccc1C(=O)NCc2cccnc2 | InChi: | InChI=1S/C13H12N2OSe/c16-13(11-5-1-2-6-12(11)17)15-9-10-4-3-7-14-8-10/h1-8,17H,9H2,(H,15,16) | 定義日: | 2020-05-26 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide |
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| PJK | 表記: | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid | 組成式: | C12 H11 Cl F3 N O2 | SMILES: | OC(=O)[CH]1CCN(C1)c2ccc(Cl)c(c2)C(F)(F)F | InChi: | InChI=1S/C12H11ClF3NO2/c13-10-2-1-8(5-9(10)12(14,15)16)17-4-3-7(6-17)11(18)19/h1-2,5,7H,3-4,6H2,(H,18,19)/t7-/m0/s1 | 定義日: | 2020-04-22 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid |
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| SNZ | 表記: | N-(3,4-dihydroxyphenyl)-N'-[2-(3,4-dihydroxyphenyl)ethyl]urea | 組成式: | C15 H16 N2 O5 | SMILES: | N(c1cc(c(O)cc1)O)C(=O)NCCc2ccc(c(c2)O)O | InChi: | InChI=1S/C15H16N2O5/c18-11-3-1-9(7-13(11)20)5-6-16-15(22)17-10-2-4-12(19)14(21)8-10/h1-4,7-8,18-21H,5-6H2,(H2,16,17,22) | 定義日: | 2019-09-19 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | N-(3,4-dihydroxyphenyl)-N'-[2-(3,4-dihydroxyphenyl)ethyl]urea |
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| P7K | 表記: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione | 組成式: | C20 H16 O5 | SMILES: | COc1cccc2C(=O)c3c(ccc4C[C](C)(O)CC(=O)c34)C(=O)c12 | InChi: | InChI=1S/C20H16O5/c1-20(24)8-10-6-7-12-17(15(10)13(21)9-20)19(23)11-4-3-5-14(25-2)16(11)18(12)22/h3-7,24H,8-9H2,1-2H3/t20-/m1/s1 | 定義日: | 2020-04-16 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
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| P7Q | 表記: | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione | 組成式: | C20 H16 O6 | SMILES: | COc1cccc2C(=O)c3c4C(=O)C[C](C)(O)Cc4cc(O)c3C(=O)c12 | InChi: | InChI=1S/C20H16O6/c1-20(25)7-9-6-11(21)16-17(14(9)12(22)8-20)18(23)10-4-3-5-13(26-2)15(10)19(16)24/h3-6,21,25H,7-8H2,1-2H3/t20-/m1/s1 | 定義日: | 2020-04-16 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
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| V7Y | 表記: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide | 組成式: | C30 H24 N8 O2 | SMILES: | Cn1cc(cn1)C#Cc6cccc2c6C(=O)N(C(=C2)C(C)NC(=O)c4c3ncccn3nc4N)c5ccccc5 | InChi: | InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 | 定義日: | 2020-07-13 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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