Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1cc4c(cc1C(c2ccc(nc2)C(F)(F)F)(c3cncn3C)O)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl |
InChI | InChI | 1.03 | InChI=1S/C31H24ClF3N6O2/c1-40-18-36-17-27(40)30(42,21-7-11-26(37-16-21)31(33,34)35)20-6-10-25-23(15-20)28(32)24(29(39-25)43-2)14-19-4-8-22(9-5-19)41-13-3-12-38-41/h3-13,15-18,42H,14H2,1-2H3/t30-/m1/s1 |
InChIKey | InChI | 1.03 | LZOGZAYEBDXEJA-SSEXGKCCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@@](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C |
SMILES | CACTVS | 3.385 | COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1cncc1[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O |