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PDBeChem : Molecule Descriptors
Molecule : 3AP
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2/p+1 |
2 |
InChIKey
|
InChI |
1.03 |
CUYKNJBYIJFRCU-UHFFFAOYSA-O |
3 |
SMILES
|
ACDLabs |
10.04 |
Nc1ccc[nH+]c1 |
4 |
SMILES
|
CACTVS |
3.341 |
Nc1ccc[nH+]c1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c[nH+]c1)N |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Nc1ccc[nH+]c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(c[nH+]c1)N |
|