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PDBeChem : Molecule Descriptors
Molecule : 1EB
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H10N2O3/c13-10(7-1-2-7)11-8-3-5-9(6-4-8)12(14)15/h3-7H,1-2H2,(H,11,13) |
2 |
InChIKey
|
InChI |
1.03 |
PXCMXAOVWGQBSS-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(Nc1ccc([N+]([O-])=O)cc1)C2CC2 |
4 |
SMILES
|
CACTVS |
3.370 |
[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-] |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1NC(=O)C2CC2)[N+](=O)[O-] |
|