Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Ic1ccc(c(F)c1)Nc3c(F)c(F)ccc3c2nnc(o2)NCCN |
SMILES_CANONICAL | CACTVS | 3.341 | NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F |
SMILES | CACTVS | 3.341 | NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN |
InChI | InChI | 1.03 | InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25) |
InChIKey | InChI | 1.03 | FPDWDLAITHFTTP-UHFFFAOYSA-N |