種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(c1)C(=O)N1CC(c2nnn[NH]2)c2ccccc12 |
InChI | InChI | 1.03 | InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)16(26)25-9-13(15-21-23-24-22-15)12-6-1-2-7-14(12)25/h1-8,13H,9H2,(H,21,22,23,24)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | ANOXZICGUBIZRA-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]nnn3)c4ccccc24 |
SMILES | CACTVS | 3.385 | FC(F)(F)c1cccc(c1)C(=O)N2C[CH](c3[nH]nnn3)c4ccccc24 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)[C@@H](CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)C(CN2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4 |