Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3ccccc3)nn45)C(C(O)=O)OC(C)(C)C)C |
InChI | InChI | 1.03 | InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1 |
InChIKey | InChI | 1.03 | TZXRURYHFBZSGH-MHZLTWQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5 |
SMILES | CACTVS | 3.385 | Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)[C@@H](C(=O)O)OC(C)(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)C(C(=O)O)OC(C)(C)C |