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PDBeChem : Molecule Descriptors
Molecule : 5R0
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13) |
2 |
InChIKey
|
InChI |
1.03 |
KDVYCTOWXSLNNI-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CC(C)(C)c1ccc(cc1)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1ccc(cc1)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CC(C)(C)c1ccc(cc1)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C)(C)c1ccc(cc1)C(=O)O |
|