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PDBeChem : Molecule Descriptors
Molecule : WOA
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H16N2O/c1-13-11-8-5-9-14(12(11)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
PVGKKAFLCYRCCI-NSHDSACASA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c2(N1CCCC(NC)C1=O)ccccc2 |
4 |
SMILES
|
CACTVS |
3.385 |
CN[CH]1CCCN(C1=O)c2ccccc2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CNC1CCCN(C1=O)c2ccccc2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN[C@H]1CCCN(C1=O)c2ccccc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CN[C@H]1CCCN(C1=O)c2ccccc2 |
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