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PDBeChem : Molecule Descriptors
Molecule : 33D
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3 |
2 |
InChIKey
|
InChI |
1.03 |
DUXCSEISVMREAX-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.352 |
CC(C)(C)CCO |
4 |
SMILES
|
OpenEye OEToolkits |
1.6.1 |
CC(C)(C)CCO |
5 |
Canonical SMILES
|
CACTVS |
3.352 |
CC(C)(C)CCO |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.6.1 |
CC(C)(C)CCO |
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