Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)/C=C\C(Oc1c(C(=O)N)ccc(c1)c3cc(c2scc(c2)CN(C)C)cnc3N)C |
InChI | InChI | 1.03 | InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1 |
InChIKey | InChI | 1.03 | LLEOOSLUHRQCHZ-LMVHVUTASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)\C=C/C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH](Oc1cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3)C=CC(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](/C=C\C(F)(F)F)Oc1cc(ccc1C(=O)N)c2cc(cnc2N)c3cc(cs3)CN(C)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C=CC(F)(F)F)Oc1cc(ccc1C(=O)N)c2cc(cnc2N)c3cc(cs3)CN(C)C |