種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)c5nc1c(cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4)cc5 |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl |
SMILES | CACTVS | 3.370 | CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc(n5)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc(n5)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35) |
InChIKey | InChI | 1.03 | SZUHDKKQQZPOGX-UHFFFAOYSA-N |