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PDBeChem : Molecule Descriptors
Molecule : DHB
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) |
2 |
InChIKey
|
InChI |
1.03 |
YQUVCSBJEUQKSH-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(O)c1cc(O)c(O)cc1 |
4 |
SMILES
|
CACTVS |
3.341 |
OC(=O)c1ccc(O)c(O)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1C(=O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)c1ccc(O)c(O)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c(cc1C(=O)O)O)O |
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