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PDBeChem : Molecule Descriptors
Molecule : KK7
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21) |
2 |
InChIKey
|
InChI |
1.03 |
KMUXXLWWJGMJFW-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3 |
4 |
SMILES
|
CACTVS |
3.385 |
Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3 |
|