Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(OC)\C(=C\OC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2 |
SMILES_CANONICAL | CACTVS | 3.341 | CO\C=C(C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2 |
SMILES | CACTVS | 3.341 | COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)\C(=O)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | COC=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)OC |
InChI | InChI | 1.03 | InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ |
InChIKey | InChI | 1.03 | WFDXOXNFNRHQEC-GHRIWEEISA-N |