種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccccc3s2 |
InChI | InChI | 1.03 | InChI=1S/C17H13FN2O4S/c18-10-5-6-11(13(7-10)24-9-16(21)22)17(23)19-8-15-20-12-3-1-2-4-14(12)25-15/h1-7H,8-9H2,(H,19,23)(H,21,22) |
InChIKey | InChI | 1.03 | XHXQDRCYBSVXOU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2 |
SMILES | CACTVS | 3.385 | OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O)O)F |