種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C5(CCC(N(C(c2c(c1c(cccc1)s2)Cl)=O)Cc3cccc(c3)c4ccncc4)CC5)NC |
InChI | InChI | 1.03 | InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23- |
InChIKey | InChI | 1.03 | VFSUUTYAEQOIMW-YHBQERECSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl |
SMILES | CACTVS | 3.385 | CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5ccccc5c4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5ccccc5s4)Cl |