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PDBeChem : Molecule Descriptors
Molecule : MSR
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H |
2 |
InChIKey
|
InChI |
1.03 |
CYKCUAPYWQDIKR-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
n2ccn(c1ccc(O)cc1)c2 |
4 |
SMILES
|
CACTVS |
3.341 |
Oc1ccc(cc1)n2ccnc2 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1n2ccnc2)O |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
Oc1ccc(cc1)n2ccnc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1n2ccnc2)O |
|