Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1cc(CC(NC(=O)c2cc(cnc2)C(C)(F)F)C(=O)O)cnc1 |
InChI | InChI | 1.06 | InChI=1S/C16H14BrF2N3O3/c1-16(18,19)11-4-10(6-21-7-11)14(23)22-13(15(24)25)3-9-2-12(17)8-20-5-9/h2,4-8,13H,3H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1 |
InChIKey | InChI | 1.06 | SWEUDKUVJIPKFX-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(F)(F)c1cncc(c1)C(=O)N[C@@H](Cc2cncc(Br)c2)C(O)=O |
SMILES | CACTVS | 3.385 | CC(F)(F)c1cncc(c1)C(=O)N[CH](Cc2cncc(Br)c2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(c1cc(cnc1)C(=O)N[C@@H](Cc2cc(cnc2)Br)C(=O)O)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cc(cnc1)C(=O)NC(Cc2cc(cnc2)Br)C(=O)O)(F)F |