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PDBeChem : Molecule Descriptors
Molecule : BHQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3 |
2 |
InChIKey
|
InChI |
1.03 |
JZODKRWQWUWGCD-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
Oc1cc(c(O)cc1C(C)(C)C)C(C)(C)C |
4 |
SMILES
|
CACTVS |
3.341 |
CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O |
|