種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COCC4C[NH2+]C(C)CN4CC(=O)N3CC(c2c3cc(Cc1ccccc1)nc2)(C)C |
InChI | InChI | 1.03 | InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/p+1/t18-,21-/m1/s1 |
InChIKey | InChI | 1.03 | XOZJVPQFZSCGTE-WIYYLYMNSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | COC[C@H]1C[NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23 |
SMILES | CACTVS | 3.385 | COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CN([C@H](C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cc4ccccc4)(C)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(nc3)Cc4ccccc4)(C)C |