Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H23F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-8,11-16H,9-10H2,1-2H3,(H,32,39) |
InChIKey | InChI | 1.03 | QUMBDXILECDMAC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2 |
SMILES | CACTVS | 3.385 | CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(C(=O)C=C2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(C(=O)C=C2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C |