種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c5c(ccc1c2csc(n2)NC)N(C(c3ccccc3OCc4ccc(cc4)Cl)=O)CC5 |
InChI | InChI | 1.03 | InChI=1S/C26H22ClN3O2S/c1-28-26-29-22(16-33-26)18-8-11-23-19(14-18)12-13-30(23)25(31)21-4-2-3-5-24(21)32-15-17-6-9-20(27)10-7-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,29) |
InChIKey | InChI | 1.03 | GOAZOFMNXDONAU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5 |
SMILES | CACTVS | 3.385 | CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CNc1nc(cs1)c2ccc3c(c2)CCN3C(=O)c4ccccc4OCc5ccc(cc5)Cl |