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PDBeChem : Molecule Descriptors
Molecule : 9TF
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H |
2 |
InChIKey
|
InChI |
1.03 |
BBNQQADTFFCFGB-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c2cc1C(c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O |
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