種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C18H21FN4O3S/c1-22-17(14-4-2-5-15(14)21-22)20-18(24)16-6-3-11-23(16)27(25,26)13-9-7-12(19)8-10-13/h7-10,16H,2-6,11H2,1H3,(H,20,24)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | ZYGWHQCDHVLXGI-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=O)c4ccc(F)cc4 |
SMILES | CACTVS | 3.385 | Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)(=O)c4ccc(F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1c(c2c(n1)CCC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4)F |
SMILES | OpenEye OEToolkits | 2.0.6 | Cn1c(c2c(n1)CCC2)NC(=O)C3CCCN3S(=O)(=O)c4ccc(cc4)F |