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PDBeChem : Molecule Descriptors
Molecule : 0GY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1- |
2 |
InChIKey
|
InChI |
1.03 |
QWLUKZXOQAQUFQ-NAOWAUKJSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(\O)=C\C(\C(=O)O)=C/C(=O)O |
4 |
SMILES
|
CACTVS |
3.370 |
OC(=O)C=C(C=C(O)C(O)=O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C(=C(C=C(C(=O)O)O)C(=O)O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
OC(=O)\C=C(/C=C(O)/C(O)=O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C(=C(\C=C(\C(=O)O)/O)/C(=O)O)\C(=O)O |
|