種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O |
InChI | InChI | 1.03 | InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2 |
InChIKey | InChI | 1.03 | CITWIBXKKHFDFM-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O |
SMILES | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O |