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PDBeChem : Molecule Descriptors
Molecule : BQY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
WBZPEZUBVIAKKS-KSSYENDESA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c2cc(c(OC1C(O)C(O)C(C(CO)O1)O)cc2)OC |
4 |
SMILES
|
CACTVS |
3.385 |
COc1ccccc1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccccc1OC2C(C(C(C(O2)CO)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccccc1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O |
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