Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1cncnc1C(C(O)(c2ccc(F)cc2F)Cn3ncnc3)C |
InChI | InChI | 1.03 | InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 |
InChIKey | InChI | 1.03 | BCEHBSKCWLPMDN-MGPLVRAMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](c1ncncc1F)[C@](O)(Cn2cncn2)c3ccc(F)cc3F |
SMILES | CACTVS | 3.385 | C[CH](c1ncncc1F)[C](O)(Cn2cncn2)c3ccc(F)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1c(cncn1)F)C(Cn2cncn2)(c3ccc(cc3F)F)O |