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PDBeChem : Molecule Descriptors
Molecule : 0UL
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H9N5/c12-11-14-10-6-13-9(7-16(10)15-11)8-4-2-1-3-5-8/h1-7H,(H2,12,15) |
2 |
InChIKey
|
InChI |
1.03 |
NKIXJKQWFAULJD-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
n1c(cn2nc(nc2c1)N)c3ccccc3 |
4 |
SMILES
|
CACTVS |
3.370 |
Nc1nn2cc(ncc2n1)c3ccccc3 |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2cn3c(cn2)nc(n3)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
Nc1nn2cc(ncc2n1)c3ccccc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2cn3c(cn2)nc(n3)N |
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