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PDBeChem : Molecule Descriptors
Molecule : SST
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
HEBKCHPVOIAQTA-IMJSIDKUSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
OC(CO)C(O)C(O)CO |
4 |
SMILES
|
CACTVS |
3.385 |
OC[CH](O)[CH](O)[CH](O)CO |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C(C(C(C(CO)O)O)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC[C@H](O)[C@@H](O)[C@@H](O)CO |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C([C@@H](C([C@H](CO)O)O)O)O |
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