Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(N)nc1C |
InChI | InChI | 1.03 | InChI=1S/C26H23ClFN9O/c1-15-19(5-9-24(29)32-15)18-11-31-35(12-18)23(10-16-2-3-16)21-7-4-17(13-37(21)38)25-22(36-14-30-33-34-36)8-6-20(27)26(25)28/h4-9,11-14,16,23H,2-3,10H2,1H3,(H2,29,32)/t23-/m1/s1 |
InChIKey | InChI | 1.03 | LGWUJLNQWXJMJR-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(N)ccc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES | CACTVS | 3.385 | Cc1nc(N)ccc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc(n1)N)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc(n1)N)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |