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PDBeChem : Molecule Descriptors
Molecule : E35
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,10-11H,2H2,1H3 |
2 |
InChIKey
|
InChI |
1.03 |
APHYVLPIZUVDTK-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(OCC)c1cc(O)cc(O)c1 |
4 |
SMILES
|
CACTVS |
3.370 |
CCOC(=O)c1cc(O)cc(O)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)c1cc(cc(c1)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCOC(=O)c1cc(O)cc(O)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCOC(=O)c1cc(cc(c1)O)O |
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