種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H32ClN5O2/c1-16-14-30(8-9-31(16)25(33)19-6-4-5-7-19)15-20-10-22(26)11-23(17(20)2)29-24(32)21-12-27-18(3)28-13-21/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,29,32)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | HAXBJJXPLDXDIL-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C |
SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN([C@H](C3)C)C(=O)C4CCCC4 |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN(C(C3)C)C(=O)C4CCCC4 |