種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1C(=O)O)c2oc(cc2)/C=C4/S/C(=N\c3ccccc3)N(C4=O)CCOC |
SMILES_CANONICAL | CACTVS | 3.341 | COCCN1C(=O)\C(SC1=Nc2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)C(O)=O |
SMILES | CACTVS | 3.341 | COCCN1C(=O)C(SC1=Nc2ccccc2)=Cc3oc(cc3)c4ccc(Cl)c(c4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4 |
SMILES | OpenEye OEToolkits | 1.5.0 | COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14+,26-24- |
InChIKey | InChI | 1.03 | BLYOIVXXTIAFFL-QPVYCHHJSA-N |