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PDBeChem : Molecule Descriptors
Molecule : 3QJ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1 |
2 |
InChIKey
|
InChI |
1.03 |
ZVNFLSCBVLLZCO-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O[B-](O)(O)CCCCCC |
4 |
SMILES
|
CACTVS |
3.385 |
CCCCCC[B-](O)(O)O |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
[B-](CCCCCC)(O)(O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCC[B-](O)(O)O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
[B-](CCCCCC)(O)(O)O |
|