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PDBeChem : Molecule Descriptors
Molecule : ES1
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) |
2 |
InChIKey
|
InChI |
1.03 |
PMZDQRJGMBOQBF-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.352 |
Oc1ccnc2ccccc12 |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)c(ccn2)O |
5 |
Canonical SMILES
|
CACTVS |
3.352 |
Oc1ccnc2ccccc12 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)c(ccn2)O |
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