種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc(c4)F |
InChI | InChI | 1.03 | InChI=1S/C22H13FO3S/c23-16-4-1-3-14(11-16)15-6-8-20-18(12-15)19(13-22(24)25)21(26-20)9-7-17-5-2-10-27-17/h1-6,8,10-12H,13H2,(H,24,25) |
InChIKey | InChI | 1.03 | UCTKHHLIAARERD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4 |
SMILES | CACTVS | 3.385 | OC(=O)Cc1c(oc2ccc(cc12)c3cccc(F)c3)C#Cc4sccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#Cc4cccs4)CC(=O)O |