Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C#Cc1c2c(ccc1F)cccc2c1ncc2c(nc(nc2N2CC3CCC(N3)C2)OCC23CCCN3CCC2)c1F |
InChI | InChI | 1.03 | InChI=1S/C33H32F2N6O/c1-2-23-26(34)11-8-20-6-3-7-24(27(20)23)29-28(35)30-25(16-36-29)31(40-17-21-9-10-22(18-40)37-21)39-32(38-30)42-19-33-12-4-14-41(33)15-5-13-33/h1,3,6-8,11,16,21-22,37H,4-5,9-10,12-15,17-19H2/t21-,22+ |
InChIKey | InChI | 1.03 | ZTNYCXFMFVBHIY-SZPZYZBQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8)c2c1C#C |
SMILES | CACTVS | 3.385 | Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[CH]8CC[CH](C7)N8)c2c1C#C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8)F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC8CCC(C7)N8)F)F |