Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(N)nc1F |
InChI | InChI | 1.03 | InChI=1S/C25H20ClF2N9O/c26-18-5-7-20(36-13-30-33-34-36)23(24(18)27)15-3-6-19(37(38)12-15)21(9-14-1-2-14)35-11-16(10-31-35)17-4-8-22(29)32-25(17)28/h3-8,10-14,21H,1-2,9H2,(H2,29,32)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | QBLULMRFSPWMPT-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(c(F)n1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES | CACTVS | 3.385 | Nc1ccc(c(F)n1)c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6ccc(nc6F)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6ccc(nc6F)N |