種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3 |
InChI | InChI | 1.03 | InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+ |
InChIKey | InChI | 1.03 | YZLFZFALAZYTCI-NTEUORMPSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O |
SMILES | CACTVS | 3.370 | OC(=O)CCN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1c2ccc(o2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl |
SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl |