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PDBeChem : Molecule Descriptors
Molecule : 7M5
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H11N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11H |
2 |
InChIKey
|
InChI |
1.03 |
YYLFSLFSCWVKLI-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
c1ccc2n3cccc3c(nc2c1)c4cccnc4 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)nc(c3n2ccc3)c4cccnc4 |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
c1ccc2n3cccc3c(nc2c1)c4cccnc4 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)nc(c3n2ccc3)c4cccnc4 |
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