種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(/C(C(=O)OC)=C1/SCC(N1c2c(cc(OC)cc2)F)=O)#N |
InChI | InChI | 1.03 | InChI=1S/C14H11FN2O4S/c1-20-8-3-4-11(10(15)5-8)17-12(18)7-22-13(17)9(6-16)14(19)21-2/h3-5H,7H2,1-2H3/b13-9- |
InChIKey | InChI | 1.03 | XAORSEKHZCMSPW-LCYFTJDESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F |
SMILES | CACTVS | 3.385 | COC(=O)C(C#N)=C1SCC(=O)N1c2ccc(OC)cc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | COc1ccc(c(c1)F)N\2C(=O)CS/C2=C(/C#N)\C(=O)OC |
SMILES | OpenEye OEToolkits | 2.0.4 | COc1ccc(c(c1)F)N2C(=O)CSC2=C(C#N)C(=O)OC |