Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1ccc(cc1OC(F)(F)F)N2CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3 |
InChI | InChI | 1.03 | InChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1 |
InChIKey | InChI | 1.03 | MMOUEYPUGKAJHU-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4 |
SMILES | CACTVS | 3.385 | CCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)F |