種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc(cc2)CN)C |
InChI | InChI | 1.03 | InChI=1S/C18H22FN3O4S/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | CWTKLEFNKQTFGU-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO |
SMILES | CACTVS | 3.385 | C[CH](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)CN)[C@H](C)C(=O)NO |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)CN)C(C)C(=O)NO |