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PDBeChem : Molecule Descriptors
Molecule : EEE
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 |
2 |
InChIKey
|
InChI |
1.03 |
XEKOWRVHYACXOJ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
11.02 |
O=C(OCC)C |
4 |
SMILES
|
CACTVS |
3.352 |
CCOC(C)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCOC(=O)C |
6 |
Canonical SMILES
|
CACTVS |
3.352 |
CCOC(C)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCOC(=O)C |
|