種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)c2cccc1cc(ccc12)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl |
SMILES | CACTVS | 3.341 | CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35) |
InChIKey | InChI | 1.03 | TUOXXRMLFZBSTB-UHFFFAOYSA-N |