種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1 |
InChIKey | InChI | 1.06 | ZMDZOWFKTCAOKY-SSDOTTSWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F |
SMILES | CACTVS | 3.385 | Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OC[C@@H](CO)O |
SMILES | OpenEye OEToolkits | 2.0.7 | B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OCC(CO)O |