種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C21H30ClN3O2/c1-16(26)23-15-17-9-13-25(14-10-17)20(27)21(11-3-2-4-12-21)24-19-7-5-18(22)6-8-19/h5-8,17,24H,2-4,9-15H2,1H3,(H,23,26) |
InChIKey | InChI | 1.06 | BTZWDQQUOMQBMB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccc(Cl)cc3 |
SMILES | CACTVS | 3.385 | ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccc(Cl)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl |
SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl |