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PDBeChem : Molecule Descriptors
Molecule : 7MW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C9H11NO3/c1-3-8(11)6-4-7(10-5-6)9(12)13-2/h4-5,10H,3H2,1-2H3 |
2 |
InChIKey
|
InChI |
1.03 |
GMDIDIYLWBUNEW-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCC(=O)c1c[nH]c(c1)C(=O)OC |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCC(=O)c1cc([nH]c1)C(=O)OC |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCC(=O)c1c[nH]c(c1)C(=O)OC |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCC(=O)c1cc([nH]c1)C(=O)OC |
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