種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCC(=O)N1CC(C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(cc32)C(C)(C)C)n1C |
InChI | InChI | 1.06 | InChI=1S/C23H29Cl2N7O2/c1-6-18(33)32-10-12(11-32)27-22(34)19-20(25)28-17(31(19)5)9-26-21-13-7-14(23(2,3)4)15(24)8-16(13)29-30-21/h7-8,12H,6,9-11H2,1-5H3,(H,27,34)(H2,26,29,30) |
InChIKey | InChI | 1.06 | KYVZFSAQOGDINA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl |
SMILES | CACTVS | 3.385 | CCC(=O)N1CC(C1)NC(=O)c2n(C)c(CNc3n[nH]c4cc(Cl)c(cc34)C(C)(C)C)nc2Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC(C1)NC(=O)c2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C)C)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC(C1)NC(=O)c2c(nc(n2C)CNc3c4cc(c(cc4[nH]n3)Cl)C(C)(C)C)Cl |