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PDBeChem : Molecule Descriptors
Molecule : WLX
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11) |
2 |
InChIKey
|
InChI |
1.06 |
VYCKDIRCVDCQAE-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Nc1cc2ccccc2cn1 |
4 |
SMILES
|
CACTVS |
3.385 |
Nc1cc2ccccc2cn1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc2cnc(cc2c1)N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1cc2ccccc2cn1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1ccc2cnc(cc2c1)N |
|