![9SS 9SS](https://data.pdbj.org/pdbjplus/data/cc/svg/9SS.svg) | 9SS | 表記: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile | 組成式: | C18 H19 N7 O | SMILES: | O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1 | InChi: | InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1 | 定義日: | 2021-10-26 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile |
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![9TC 9TC](https://data.pdbj.org/pdbjplus/data/cc/svg/9TC.svg) | 9TC | 表記: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone | 組成式: | C18 H22 N6 O2 | SMILES: | O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1 | InChi: | InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23) | 定義日: | 2021-10-26 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone |
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![6IU 6IU](https://data.pdbj.org/pdbjplus/data/cc/svg/6IU.svg) | 6IU | 表記: | N-(2-acetamidoethyl)-2-nitro-ethanamide | 組成式: | C6 H11 N3 O4 | SMILES: | CC(=O)NCCNC(=O)C[N+]([O-])=O | InChi: | InChI=1S/C6H11N3O4/c1-5(10)7-2-3-8-6(11)4-9(12)13/h2-4H2,1H3,(H,7,10)(H,8,11) | 定義日: | 2021-09-17 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | ~{N}-(2-acetamidoethyl)-2-nitro-ethanamide |
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![H9C H9C](https://data.pdbj.org/pdbjplus/data/cc/svg/H9C.svg) | H9C | 表記: | Bis(1,10-phenanthroline)platinum(II) | 組成式: | C24 H16 N4 Pt | SMILES: | [Pt].c1cnc2c(c1)ccc3cccnc23.c4cnc5c(c4)ccc6cccnc56 | InChi: | InChI=1S/2C12H8N2.Pt/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1 | 定義日: | 2020-12-01 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 |
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![7VZ 7VZ](https://data.pdbj.org/pdbjplus/data/cc/svg/7VZ.svg) | 7VZ | 表記: | methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate | 組成式: | C14 H18 Cl N O4 S2 | SMILES: | COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O | InChi: | InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)12(8-11(10)15)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19) | 定義日: | 2021-09-09 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate |
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![BVI BVI](https://data.pdbj.org/pdbjplus/data/cc/svg/BVI.svg) | BVI | 表記: | 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine | 組成式: | C20 H23 N5 O | SMILES: | Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CCOCC1 | InChi: | InChI=1S/C20H23N5O/c1-13-18(12-22-25(13)16-7-9-26-10-8-16)23-20-21-11-15-3-2-4-17(14-5-6-14)19(15)24-20/h2-4,11-12,14,16H,5-10H2,1H3,(H,21,23,24) | 定義日: | 2021-11-18 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine |
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![BWI BWI](https://data.pdbj.org/pdbjplus/data/cc/svg/BWI.svg) | BWI | 表記: | 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile | 組成式: | C21 H22 N6 O | SMILES: | N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(C2CCOCC2)c1C | InChi: | InChI=1S/C21H22N6O/c1-14-18(12-24-27(14)16-5-9-28-10-6-16)25-20-23-11-15-3-2-4-17(19(15)26-20)21(13-22)7-8-21/h2-4,11-12,16H,5-10H2,1H3,(H,23,25,26) | 定義日: | 2021-11-18 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile |
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![U3K U3K](https://data.pdbj.org/pdbjplus/data/cc/svg/U3K.svg) | U3K | 表記: | ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine | 組成式: | C14 H17 N O | SMILES: | CN(Cc1oc(C)cc1)Cc2ccccc2 | InChi: | InChI=1S/C14H17NO/c1-12-8-9-14(16-12)11-15(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3 | 定義日: | 2021-01-19 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine |
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![TE5 TE5](https://data.pdbj.org/pdbjplus/data/cc/svg/TE5.svg) | TE5 | 表記: | 4-methoxy-6-phenyl-pyrimidin-2-amine | 組成式: | C11 H11 N3 O | SMILES: | COc1cc(nc(N)n1)c2ccccc2 | InChi: | InChI=1S/C11H11N3O/c1-15-10-7-9(13-11(12)14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14) | 別名: | 4-methoxy-6-phenylpyrimidin-2-ylamine | 定義日: | 2020-12-21 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 4-methoxy-6-phenyl-pyrimidin-2-amine |
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![TE8 TE8](https://data.pdbj.org/pdbjplus/data/cc/svg/TE8.svg) | TE8 | 表記: | (2~{R})-2-(4-phenylphenoxy)propanoic acid | 組成式: | C15 H14 O3 | SMILES: | C[CH](Oc1ccc(cc1)c2ccccc2)C(O)=O | InChi: | InChI=1S/C15H14O3/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)/t11-/m1/s1 | 定義日: | 2020-12-21 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | (2~{R})-2-(4-phenylphenoxy)propanoic acid |
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![TEH TEH](https://data.pdbj.org/pdbjplus/data/cc/svg/TEH.svg) | TEH | 表記: | 4-(2-phenoxyethanoyl)piperazin-2-one | 組成式: | C12 H14 N2 O3 | SMILES: | O=C1CN(CCN1)C(=O)COc2ccccc2 | InChi: | InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15) | 定義日: | 2020-12-21 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 4-(2-phenoxyethanoyl)piperazin-2-one |
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![TEK TEK](https://data.pdbj.org/pdbjplus/data/cc/svg/TEK.svg) | TEK | 表記: | ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide | 組成式: | C11 H13 N3 O | SMILES: | CCn1c(NC(C)=O)nc2ccccc12 | InChi: | InChI=1S/C11H13N3O/c1-3-14-10-7-5-4-6-9(10)13-11(14)12-8(2)15/h4-7H,3H2,1-2H3,(H,12,13,15) | 定義日: | 2020-12-21 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide |
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![TEZ TEZ](https://data.pdbj.org/pdbjplus/data/cc/svg/TEZ.svg) | TEZ | 表記: | N-(2,1,3-Benzothiadiazol-5-yl)acetamide | 組成式: | C8 H7 N3 O S | SMILES: | CC(=O)Nc1ccc2nsnc2c1 | InChi: | InChI=1S/C8H7N3OS/c1-5(12)9-6-2-3-7-8(4-6)11-13-10-7/h2-4H,1H3,(H,9,12) | 別名: | ~{N}-(2,1,3-benzothiadiazol-5-yl)ethanamide | 定義日: | 2020-12-21 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | ~{N}-(2,1,3-benzothiadiazol-5-yl)ethanamide |
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![BXI BXI](https://data.pdbj.org/pdbjplus/data/cc/svg/BXI.svg) | BXI | 表記: | 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol | 組成式: | C23 H28 Cl2 N6 O2 | SMILES: | CC(C)(O)Cn1ncc(Nc2nc3cc(C4CCN(CC4)C4COC4)c(Cl)cc3cn2)c1Cl | InChi: | InChI=1S/C23H28Cl2N6O2/c1-23(2,32)13-31-21(25)20(10-27-31)29-22-26-9-15-7-18(24)17(8-19(15)28-22)14-3-5-30(6-4-14)16-11-33-12-16/h7-10,14,16,32H,3-6,11-13H2,1-2H3,(H,26,28,29) | 定義日: | 2021-11-18 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol |
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![TKE TKE](https://data.pdbj.org/pdbjplus/data/cc/svg/TKE.svg) | TKE | 表記: | 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea | 組成式: | C15 H16 I N3 O2 S2 | SMILES: | N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(I)cc2)cc1 | InChi: | InChI=1S/C15H16IN3O2S2/c16-12-3-5-13(6-4-12)19-15(22)18-10-9-11-1-7-14(8-2-11)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22) | 定義日: | 2021-01-04 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea |
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![TKQ TKQ](https://data.pdbj.org/pdbjplus/data/cc/svg/TKQ.svg) | TKQ | 表記: | 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea | 組成式: | C15 H16 I N3 O3 S | SMILES: | N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(I)cc2)cc1 | InChi: | InChI=1S/C15H16IN3O3S/c16-12-3-5-13(6-4-12)19-15(20)18-10-9-11-1-7-14(8-2-11)23(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20) | 定義日: | 2021-01-07 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea |
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![BYL BYL](https://data.pdbj.org/pdbjplus/data/cc/svg/BYL.svg) | BYL | 表記: | (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol | 組成式: | C25 H29 Cl F2 N6 O2 | SMILES: | OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3C)ncc2cc1Cl | InChi: | InChI=1S/C25H29ClF2N6O2/c1-14-20(11-30-34(14)21-9-25(21,27)28)32-23-29-10-16-7-18(26)17(8-19(16)31-23)15-3-5-33(6-4-15)24(2)13-36-12-22(24)35/h7-8,10-11,15,21-22,35H,3-6,9,12-13H2,1-2H3,(H,29,31,32)/t21-,22+,24-/m1/s1 | 定義日: | 2021-11-18 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol |
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![SWQ SWQ](https://data.pdbj.org/pdbjplus/data/cc/svg/SWQ.svg) | SWQ | 表記: | 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one | 組成式: | C12 H10 N4 O S2 | SMILES: | CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1 | InChi: | InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17) | 定義日: | 2020-12-02 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
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![SWT SWT](https://data.pdbj.org/pdbjplus/data/cc/svg/SWT.svg) | SWT | 表記: | 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one | 組成式: | C12 H10 N4 O S | SMILES: | Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1 | InChi: | InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17) | 定義日: | 2020-12-02 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
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![SXQ SXQ](https://data.pdbj.org/pdbjplus/data/cc/svg/SXQ.svg) | SXQ | 表記: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one | 組成式: | C11 H6 Cl2 N4 O S | SMILES: | Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl | InChi: | InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18) | 定義日: | 2020-12-03 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
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![V4Q V4Q](https://data.pdbj.org/pdbjplus/data/cc/svg/V4Q.svg) | V4Q | 表記: | N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide | 組成式: | C28 H24 F N7 O2 | SMILES: | CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F | InChi: | InChI=1S/C28H24FN7O2/c1-2-38-19-10-11-23(32-16-19)27-35-34-26(36(27)24-9-4-3-7-21(24)29)17-14-18(15-17)33-28(37)20-6-5-8-22-25(20)31-13-12-30-22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18- | 別名: | 146282356 | 定義日: | 2021-04-12 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide |
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![V5Q V5Q](https://data.pdbj.org/pdbjplus/data/cc/svg/V5Q.svg) | V5Q | 表記: | ~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide | 組成式: | C38 H38 N6 O7 | SMILES: | COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7ccccc7O6)Cc2cc1OC | InChi: | InChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-20,36H,13-16,21-22H2,1-4H3,(H,39,46)/t36-/m1/s1 | 定義日: | 2021-04-19 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | ~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide |
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![VX8 VX8](https://data.pdbj.org/pdbjplus/data/cc/svg/VX8.svg) | VX8 | 表記: | Lumacaftor | 組成式: | C24 H18 F2 N2 O5 | SMILES: | O=C(O)c1cccc(c1)c1nc(ccc1C)NC(=O)C1(CC1)c1ccc2OC(F)(F)Oc2c1 | InChi: | InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) | 別名: | 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid | 定義日: | 2021-11-20 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | 3-(6-{[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl]amino}-3-methylpyridin-2-yl)benzoic acid |
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![T0B T0B](https://data.pdbj.org/pdbjplus/data/cc/svg/T0B.svg) | T0B | 表記: | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone | 組成式: | C23 H27 N5 O4 | SMILES: | COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5 | InChi: | InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1 | 定義日: | 2020-12-08 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone |
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![T1W T1W](https://data.pdbj.org/pdbjplus/data/cc/svg/T1W.svg) | T1W | 表記: | [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone | 組成式: | C11 H20 N2 O2 | SMILES: | C[CH]1CCCCN1C(=O)N2CCOCC2 | InChi: | InChI=1S/C11H20N2O2/c1-10-4-2-3-5-13(10)11(14)12-6-8-15-9-7-12/h10H,2-9H2,1H3/t10-/m0/s1 | 定義日: | 2020-12-13 | 最終更新日: | 2022-01-07 | 公開日: | 2022-01-12 | 識別子(ID): | [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone |
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