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PDBeChem : Molecule Descriptors
Molecule : D4V
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8) |
2 |
InChIKey
|
InChI |
1.03 |
MVKDNXIKAWKCCS-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1nc(O)c(cc1)C |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1cccnc1O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cccnc1O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cccnc1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cccnc1O |
|