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PDBeChem : Molecule Descriptors
Molecule : E9J
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
RVIXKSXCAWSWSX-ZETCQYMHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
C(C(NC(C)c1ccccc1)=O)(O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
C[CH](NC(=O)C(O)=O)c1ccccc1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CC(c1ccccc1)NC(=O)C(=O)O |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
C[C@H](NC(=O)C(O)=O)c1ccccc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
C[C@@H](c1ccccc1)NC(=O)C(=O)O |
|