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PDBeChem : Molecule Descriptors
Molecule : M1A
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1 |
2 |
InChIKey
|
InChI |
1.03 |
DYGBIJOMQSXREB-UHFFFAOYSA-O |
3 |
SMILES
|
ACDLabs |
10.04 |
n1c[n+](c(c2ncnc12)N)C |
4 |
SMILES
|
CACTVS |
3.341 |
C[n+]1cnc2[nH]cnc2c1N |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[n+]1cnc2c(c1N)nc[nH]2 |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
C[n+]1cnc2[nH]cnc2c1N |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[n+]1cnc2c(c1N)nc[nH]2 |
|