種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c1cc(cc2nn(cc12)Cc1ccccc1)c1ccc(C)cc1Cl |
InChI | InChI | 1.06 | InChI=1S/C22H17ClN2O2/c1-14-7-8-17(20(23)9-14)16-10-18(22(26)27)19-13-25(24-21(19)11-16)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,26,27) |
InChIKey | InChI | 1.06 | DUZNKLSIWRLVOS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1ccc(c(Cl)c1)c2cc3nn(Cc4ccccc4)cc3c(c2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)c2cc(c3cn(nc3c2)Cc4ccccc4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)c2cc(c3cn(nc3c2)Cc4ccccc4)C(=O)O |