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PDBeChem : Molecule Descriptors
Molecule : WVL
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H15NO2/c1-5(2)4-6(3)7(9)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/t6-,7+/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ACJIBDJXENOACA-RQJHMYQMSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(N)C(\C=C(/C)C)C |
4 |
SMILES
|
CACTVS |
3.370 |
C[CH](C=C(C)C)[CH](N)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC(C=C(C)C)C(C(=O)O)N |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
C[C@H](C=C(C)C)[C@H](N)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[C@H](C=C(C)C)[C@@H](C(=O)O)N |
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