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PDBeChem : Molecule Descriptors
Molecule : L3C
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11) |
2 |
InChIKey
|
InChI |
1.03 |
OITNBJHJJGMFBN-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
ClCc1ccc(cc1)C(=O)O |
4 |
SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccc(CCl)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CCl)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)c1ccc(CCl)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CCl)C(=O)O |
|