種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(Oc1c(c(ccc1)C(O)=O)N2Cc3c(C2=O)cccc3)c4ccc(cc4)Cl |
InChI | InChI | 1.03 | InChI=1S/C22H16ClNO4/c23-16-10-8-14(9-11-16)13-28-19-7-3-6-18(22(26)27)20(19)24-12-15-4-1-2-5-17(15)21(24)25/h1-11H,12-13H2,(H,26,27) |
InChIKey | InChI | 1.03 | CZTVXWXZRFSBPJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O |
SMILES | CACTVS | 3.385 | OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)CN(C2=O)c3c(cccc3OCc4ccc(cc4)Cl)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)CN(C2=O)c3c(cccc3OCc4ccc(cc4)Cl)C(=O)O |