Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccnn1C |
InChI | InChI | 1.03 | InChI=1S/C24H21ClFN9O/c1-32-19(8-9-28-32)17-11-29-33(12-17)22(10-15-2-3-15)20-6-4-16(13-35(20)36)23-21(34-14-27-30-31-34)7-5-18(25)24(23)26/h4-9,11-15,22H,2-3,10H2,1H3/t22-/m1/s1 |
InChIKey | InChI | 1.03 | DMOBSIYHBZREAR-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nccc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES | CACTVS | 3.385 | Cn1nccc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(ccn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(ccn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |