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PDBeChem : Molecule Descriptors
Molecule : HSY
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
SRBFZHDQGSBBOR-SKNVOMKLSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OC1C(O)COC(O)C1O |
4 |
SMILES
|
CACTVS |
3.370 |
O[CH]1CO[CH](O)[CH](O)[CH]1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
C1C(C(C(C(O1)O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
O[C@H]1CO[C@@H](O)[C@@H](O)[C@@H]1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
C1[C@@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O |
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