Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Fc1cc(Br)c(cc1)c3nc(c2sccn2)nc(c3C(OC)=O)CN4CCOCC4 |
InChI | InChI | 1.03 | InChI=1S/C20H18BrFN4O3S/c1-28-20(27)16-15(11-26-5-7-29-8-6-26)24-18(19-23-4-9-30-19)25-17(16)13-3-2-12(22)10-14(13)21/h2-4,9-10H,5-8,11H2,1H3 |
InChIKey | InChI | 1.03 | RVCJKGYMRDZTJU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4 |
SMILES | CACTVS | 3.385 | COC(=O)c1c(CN2CCOCC2)nc(nc1c3ccc(F)cc3Br)c4sccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4 |
SMILES | OpenEye OEToolkits | 1.9.2 | COC(=O)c1c(nc(nc1c2ccc(cc2Br)F)c3nccs3)CN4CCOCC4 |