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PDBeChem : Molecule Descriptors
Molecule : HFL
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+ |
2 |
InChIKey
|
InChI |
1.03 |
QQVLKPZAOPJJCB-NSCUHMNNSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O(c1cc(cc(O)c1O)/C=C/C(O)O)C |
4 |
SMILES
|
CACTVS |
3.341 |
COc1cc(C=CC(O)O)cc(O)c1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1O)O)C=CC(O)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
COc1cc(\C=C\C(O)O)cc(O)c1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1cc(cc(c1O)O)\C=C\C(O)O |
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