種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1)c1ccc(Cl)nn1 |
InChI | InChI | 1.03 | InChI=1S/C19H21ClN4O/c20-17-7-8-18(22-21-17)23-9-11-24(12-10-23)19(25)13-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,16H,5-6,9-13H2 |
InChIKey | InChI | 1.03 | OKOBREVQPHXIFW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4 |
SMILES | CACTVS | 3.385 | Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4 |