| 5UZ | 表記: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid | 組成式: | C28 H30 F N3 O3 | SMILES: | CCC[CH]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5 | InChi: | InChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1 | 定義日: | 2021-07-14 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid |
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| 5VX | 表記: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid | 組成式: | C19 H15 F3 N4 O3 | SMILES: | CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F | InChi: | InChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29) | 定義日: | 2021-07-14 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
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| 5X9 | 表記: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid | 組成式: | C25 H24 N6 O3 | SMILES: | CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5cn(C)nn5 | InChi: | InChI=1S/C25H24N6O3/c1-29(2)24(32)17-8-4-6-15(10-17)16-7-5-9-18(11-16)31-23(21(13-26-31)25(33)34)20-12-19(20)22-14-30(3)28-27-22/h4-11,13-14,19-20H,12H2,1-3H3,(H,33,34)/t19-,20-/m1/s1 | 定義日: | 2021-07-14 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid |
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| 6IH | 表記: | 4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine | 組成式: | C23 H30 N7 O9 S | SMILES: | COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O | InChi: | InChI=1S/C23H29N7O9S/c1-37-14-5-11(13(30(35)36)6-15(14)38-2)7-40(4-3-12(24)23(33)34)8-16-18(31)19(32)22(39-16)29-10-28-17-20(25)26-9-27-21(17)29/h5-6,9-10,12,16,18-19,22,31-32H,3-4,7-8,24H2,1-2H3,(H2-,25,26,27,33,34)/p+1/t12-,16-,18-,19-,22-,40-/m1/s1 | 定義日: | 2021-07-28 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(4,5-dimethoxy-2-nitro-phenyl)methyl]sulfanium |
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| 6IO | 表記: | ~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine | 組成式: | C16 H16 F6 N6 | SMILES: | FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)F)n1 | InChi: | InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+ | 定義日: | 2021-08-02 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | ~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
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| 6IT | 表記: | ~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine | 組成式: | C16 H16 Cl F3 N8 | SMILES: | FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1 | InChi: | InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+ | 定義日: | 2021-08-02 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | ~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
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| 7QE | 表記: | (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid | 組成式: | C3 H2 F3 N O3 | SMILES: | FC(F)(F)C(=NO)/C(O)=O | InChi: | InChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1- | 定義日: | 2021-08-17 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid |
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| 7QH | 表記: | (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid | 組成式: | C4 H4 F3 N3 O3 | SMILES: | O=C(N)NN=C(/C(=O)O)C(F)(F)F | InChi: | InChI=1S/C4H4F3N3O3/c5-4(6,7)1(2(11)12)9-10-3(8)13/h(H,11,12)(H3,8,10,13)/b9-1+ | 定義日: | 2021-08-26 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid |
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| 8IU | 表記: | (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine | 組成式: | C18 H21 N5 | SMILES: | CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1 | InChi: | InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1 | 定義日: | 2021-09-20 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | (3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine |
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| 8IX | 表記: | N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine | 組成式: | C22 H29 N O3 | SMILES: | O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2 | InChi: | InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1 | 定義日: | 2021-09-20 | 最終更新日: | 2021-11-12 | 公開日: | 2021-11-17 | 識別子(ID): | N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine |
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| GZX | 表記: | (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione | 組成式: | C27 H42 N2 O5 S | SMILES: | C[CH]1CCC[C]2(C)O[CH]2C[CH](NC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3 | InChi: | InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1 | 別名: | Ixabepilone | 定義日: | 2020-10-19 | 最終更新日: | 2021-11-09 | 公開日: | 2021-03-24 | 識別子(ID): | (1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione |
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| WVA | 表記: | 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one | 組成式: | C23 H22 F4 N4 O | SMILES: | C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F | InChi: | InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 | 別名: | Sisunatovir | 定義日: | 2020-11-17 | 最終更新日: | 2021-11-08 | 公開日: | 2021-04-21 | 識別子(ID): | 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one |
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| XRD | 表記: | Clobetasol propionate | 組成式: | C25 H32 Cl F O5 | SMILES: | C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O | InChi: | InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 | 別名: | (8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate | 定義日: | 2021-01-07 | 最終更新日: | 2021-11-08 | 公開日: | 2021-10-27 | 識別子(ID): | (8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate |
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| TUH | 表記: | 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one | 組成式: | C20 H20 N4 O3 | SMILES: | O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C | InChi: | InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) | 別名: | Ganetespib | 定義日: | 2011-10-07 | 最終更新日: | 2021-11-08 | 公開日: | 2012-09-14 | 識別子(ID): | 5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
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| V8P | 表記: | (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide | 組成式: | C40 H79 N O9 | SMILES: | C(CCCCCCCCCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)CC(CCCCCCCCCCCCCC)O)O)C | InChi: | InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)29-36(45)41-33(31-49-40-39(48)38(47)37(46)35(30-42)50-40)34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-35,37-40,42-44,46-48H,3-31H2,1-2H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1 | 定義日: | 2020-07-17 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide |
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| U48 | 表記: | 5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE | 組成式: | C10 H17 N3 O7 P | SMILES: | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N | InChi: | InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p+1/t6-,7+,8+/m0/s1 | 別名: | [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | 定義日: | 2021-01-20 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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| RQW | 表記: | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | 組成式: | C23 H26 N4 O4 S2 | SMILES: | COC[CH]1CN(Cc2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4 | InChi: | InChI=1S/C23H26N4O4S2/c1-31-14-16-12-26(13-17-5-2-3-10-24-17)23(28)21-7-4-6-20(16)27(21)33(29,30)18-8-9-19-22(11-18)32-15-25-19/h2-3,5,8-11,15-16,20-21H,4,6-7,12-14H2,1H3/t16-,20-,21+/m1/s1 | 別名: | (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | 定義日: | 2020-10-20 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one |
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| RRZ | 表記: | 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid | 組成式: | C18 H20 Cl2 N2 O5 S | SMILES: | OC(=O)CN1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O | InChi: | InChI=1S/C18H20Cl2N2O5S/c1-2-11-9-21(10-17(23)24)18(25)16-5-3-4-15(11)22(16)28(26,27)14-7-12(19)6-13(20)8-14/h2,6-8,11,15-16H,1,3-5,9-10H2,(H,23,24)/t11-,15+,16-/m0/s1 | 別名: | ((1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)acetic acid | 定義日: | 2020-10-20 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | 2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethanoic acid |
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| RSB | 表記: | (1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one | 組成式: | C24 H28 N4 O4 S2 | SMILES: | COC[CH]1CN([CH](C)c2ccccn2)C(=O)[CH]3CCC[CH]1N3[S](=O)(=O)c4ccc5ncsc5c4 | InChi: | InChI=1S/C24H28N4O4S2/c1-16(19-6-3-4-11-25-19)27-13-17(14-32-2)21-7-5-8-22(24(27)29)28(21)34(30,31)18-9-10-20-23(12-18)33-15-26-20/h3-4,6,9-12,15-17,21-22H,5,7-8,13-14H2,1-2H3/t16-,17+,21+,22-/m0/s1 | 別名: | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one | 定義日: | 2020-10-20 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one |
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| WTD | 表記: | 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide | 組成式: | C20 H17 F2 N3 O5 | SMILES: | COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N2)O)=O)ccc3O | InChi: | InChI=1S/C20H17F2N3O5/c1-30-14-9-10(5-6-13(14)26)7-8-23-19(28)16-17(27)20(29)25-18(24-16)15-11(21)3-2-4-12(15)22/h2-6,9,26-27H,7-8H2,1H3,(H,23,28)(H,24,25,29) | 定義日: | 2020-11-10 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide |
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| WTG | 表記: | 2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide | 組成式: | C20 H18 F N3 O5 | SMILES: | c3c(c(OC)cc(CCNC(=O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O | InChi: | InChI=1S/C20H18FN3O5/c1-29-15-10-11(6-7-14(15)25)8-9-22-19(27)16-17(26)20(28)24-18(23-16)12-4-2-3-5-13(12)21/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,23,24,28) | 定義日: | 2020-11-10 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | 2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide |
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| WTM | 表記: | 2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide | 組成式: | C19 H17 F N4 O4 | SMILES: | C=1(NC(=O)C(=C(N=1)C(=O)NCCc2cc(OC)ncc2)O)c3ccccc3F | InChi: | InChI=1S/C19H17FN4O4/c1-28-14-10-11(6-8-21-14)7-9-22-18(26)15-16(25)19(27)24-17(23-15)12-4-2-3-5-13(12)20/h2-6,8,10,25H,7,9H2,1H3,(H,22,26)(H,23,24,27) | 定義日: | 2020-11-10 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | 2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
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| ZFS | 表記: | N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide | 組成式: | C21 H17 F3 N4 O3 | SMILES: | O=C(NC)c1cc(Oc2ccc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2)ccn1 | InChi: | InChI=1S/C21H17F3N4O3/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30) | 定義日: | 2021-04-19 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide |
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| P62 | 表記: | 5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione | 組成式: | C16 H21 Cl N4 O S | SMILES: | CN(C)CCNCC1=C(Cc2ccc(Cl)cc2)C(=NC(=S)N1)O | InChi: | InChI=1S/C16H21ClN4OS/c1-21(2)8-7-18-10-14-13(15(22)20-16(23)19-14)9-11-3-5-12(17)6-4-11/h3-6,18H,7-10H2,1-2H3,(H2,19,20,22,23) | 定義日: | 2020-12-02 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | 5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione |
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| ZGD | 表記: | N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea | 組成式: | C19 H14 Cl2 F3 N5 O2 | SMILES: | CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2Cl)ncn1 | InChi: | InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30) | 定義日: | 2021-04-19 | 最終更新日: | 2021-11-05 | 公開日: | 2021-11-10 | 識別子(ID): | N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea |
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