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PDBeChem : Molecule Descriptors
Molecule : IDM
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2 |
2 |
InChIKey
|
InChI |
1.03 |
LPAGFVYQRIESJQ-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
c1cccc2c1CCN2 |
4 |
SMILES
|
CACTVS |
3.341 |
C1Cc2ccccc2N1 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)CCN2 |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
C1Cc2ccccc2N1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)CCN2 |
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