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PDBeChem : Molecule Descriptors
Molecule : 4GD
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C17H14N6O/c1-12-10-15(23(21-12)13-6-3-2-4-7-13)20-17(24)14-11-19-22-9-5-8-18-16(14)22/h2-11H,1H3,(H,20,24) |
2 |
InChIKey
|
InChI |
1.03 |
MCBSZIDQUDBWTG-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N(c1n(nc(c1)C)c2ccccc2)C(=O)c3cnn4c3nccc4 |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4 |
5 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4ccccc4 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
Cc1cc(n(n1)c2ccccc2)NC(=O)c3cnn4c3nccc4 |
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