Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OCC1CN(CC(CC(=O)O)O1)c1ncnc2[NH]c3cc(F)ccc3c12 |
InChI | InChI | 1.06 | InChI=1S/C17H17FN4O4/c18-9-1-2-12-13(3-9)21-16-15(12)17(20-8-19-16)22-5-10(4-14(24)25)26-11(6-22)7-23/h1-3,8,10-11,23H,4-7H2,(H,24,25)(H,19,20,21)/t10-,11-/m1/s1 |
InChIKey | InChI | 1.06 | XIVZXMMBMNXYDY-GHMZBOCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1CN(C[C@@H](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES | CACTVS | 3.385 | OC[CH]1CN(C[CH](CC(O)=O)O1)c2ncnc3[nH]c4cc(F)ccc4c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@H](O[C@H](C4)CO)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC(C4)CO)CC(=O)O |