Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC(CN)c1ncc(CO)s1)c1ccc([NH]1)c1ccc(cn1)C(F)(F)F |
InChI | InChI | 1.06 | InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-1-2-11(22-6-9)12-3-4-13(24-12)15(27)25-14(5-21)16-23-7-10(8-26)28-16/h1-4,6-7,14,24,26H,5,8,21H2,(H,25,27)/t14-/m0/s1 |
InChIKey | InChI | 1.06 | HSHRFJIDBGHTKO-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3 |
SMILES | CACTVS | 3.385 | NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3ncc(s3)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO |