種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc3ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C |
InChI | InChI | 1.03 | InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1 |
InChIKey | InChI | 1.03 | XGYKQWJDBJCEAW-MOPGFXCFSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl |
SMILES | CACTVS | 3.370 | CC(C)CCNC(=O)[CH]1CNC[CH](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl |