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PDBeChem : Molecule Descriptors
Molecule : PG5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3 |
2 |
InChIKey
|
InChI |
1.03 |
YFNKIDBQEZZDLK-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O(C)CCOCCOCCOC |
4 |
SMILES
|
CACTVS |
3.341 |
COCCOCCOCCOC |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
COCCOCCOCCOC |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
COCCOCCOCCOC |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
COCCOCCOCCOC |
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