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概要
| 表記: | N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-8-(1-methylethyl)-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide |
| 組成式: | C22 H26 F N5 O5 S |
| 電荷: | 0 |
| 化学式量: | 491.536 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(6S)-2-(4-fluorobenzyl)-10-hydroxy-6-methyl-1,9-dioxo-8-(propan-2-yl)-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazin-4-yl]-N-methylmethanesulfonamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N(C3=NN(C(=O)c2c3n1c(C(=O)N(CC1C)C(C)C)c2O)Cc4ccc(F)cc4)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)N1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O)c23)C1=O |
| SMILES | CACTVS | 3.370 | CC(C)N1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)cc4)N=C(N(C)[S](C)(=O)=O)c23)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]1CN(C(=O)c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1CN(C(=O)c2n1c3c(c2O)C(=O)N(N=C3N(C)S(=O)(=O)C)Cc4ccc(cc4)F)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H26FN5O5S/c1-12(2)26-10-13(3)28-17-16(19(29)18(28)22(26)31)21(30)27(11-14-6-8-15(23)9-7-14)24-20(17)25(4)34(5,32)33/h6-9,12-13,29H,10-11H2,1-5H3/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | ITPCGSTZGSTIFB-ZDUSSCGKSA-N |
