Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2cc(c1nn(C)nn1)ncc2c3c(F)cc(cc3)N4CC(OC4=O)CO |
InChI | InChI | 1.03 | InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1 |
InChIKey | InChI | 1.03 | XFALPSLJIHVRKE-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O |
SMILES | CACTVS | 3.385 | Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)CO |