Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C=5C(=O)c1c(nc(c(F)c1)N3CC2C(N)C2C3)N(c4ccc(F)cc4F)C=5 |
InChI | InChI | 1.03 | InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ |
InChIKey | InChI | 1.03 | WVPSKSLAZQPAKQ-CDMJZVDBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | N[C@H]1[C@@H]2CN(C[C@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F |
SMILES | CACTVS | 3.370 | N[CH]1[CH]2CN(C[CH]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C@H](C4)C5N)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1F)F)N2C=C(C(=O)c3c2nc(c(c3)F)N4CC5C(C4)C5N)C(=O)O |