|
PDBeChem : Molecule Descriptors
Molecule : 85Z
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+ |
2 |
InChIKey
|
InChI |
1.03 |
OESYVSZPQCBFQS-IZZDOVSWSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Cc1cc(F)ccc1C2=C(Cc3ccc(C=CC(O)=O)cc3)c4ccc(O)cc4OC2=O |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)C=CC(=O)O)F |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3)c4ccc(O)cc4OC2=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C=C/C(=O)O)F |
|