Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1ccc(cc1)CC1(CCN(Cc2c[NH]c3ccccc23)C1)CNc1ccc(CO)cc1N(O)O |
InChI | InChI | 1.06 | InChI=1S/C29H31F3N4O3/c30-29(31,32)23-8-5-20(6-9-23)14-28(18-34-26-10-7-21(17-37)13-27(26)36(38)39)11-12-35(19-28)16-22-15-33-25-4-2-1-3-24(22)25/h1-10,13,15,33-34,37-39H,11-12,14,16-19H2/t28-/m0/s1 |
InChIKey | InChI | 1.06 | IYYLJCBCDAMUPF-NDEPHWFRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCc1ccc(NC[C@]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O |
SMILES | CACTVS | 3.385 | OCc1ccc(NC[C]2(CCN(Cc3c[nH]c4ccccc34)C2)Cc5ccc(cc5)C(F)(F)F)c(c1)N(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CN3CC[C@](C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)(Cc4ccc(cc4)C(F)(F)F)CNc5ccc(cc5N(O)O)CO |