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PDBeChem : Molecule Descriptors
Molecule : BVA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C7H6NO2.3H2O.V/c9-7(8-10)6-4-2-1-3-5-6;;;;/h1-5H,(H-,8,9,10);3*1H2;/q-1;;;;+4/p-3 |
2 |
InChIKey
|
InChI |
1.06 |
YGVAPMMGCYHYQY-UHFFFAOYSA-K |
3 |
SMILES
|
CACTVS |
3.385 |
O[V](O)(O)ONC(=O)c1ccccc1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C2=O[V](ON2)(O)(O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O[V](O)(O)ONC(=O)c1ccccc1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C2=O[V](ON2)(O)(O)O |
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