種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl)nn1 |
InChI | InChI | 1.03 | InChI=1S/C20H23ClN4O/c1-14-13-24(19-9-8-18(21)22-23-19)10-11-25(14)20(26)12-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,14,17H,6-7,10-13H2,1H3/t14-/m1/s1 |
InChIKey | InChI | 1.03 | FXRACXMJXSMNQI-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4 |
SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl |