種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N(C1CC1)Cc2cc(ccc2Cl)CNC3CC3)C6C(c5ccc(OCCOc4c(Cl)cc(cc4Cl)C)nc5)CCNC6 |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1 |
SMILES | CACTVS | 3.370 | Cc1cc(Cl)c(OCCOc2ccc(cn2)[CH]3CCNC[CH]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3CCNCC3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl |
InChI | InChI | 1.03 | InChI=1S/C34H39Cl3N4O3/c1-21-14-30(36)33(31(37)15-21)44-13-12-43-32-9-3-23(18-40-32)27-10-11-38-19-28(27)34(42)41(26-6-7-26)20-24-16-22(2-8-29(24)35)17-39-25-4-5-25/h2-3,8-9,14-16,18,25-28,38-39H,4-7,10-13,17,19-20H2,1H3/t27-,28+/m1/s1 |
InChIKey | InChI | 1.03 | MUNGQQYSICIEKG-IZLXSDGUSA-N |