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PDBeChem : Molecule Descriptors
Molecule : O3A
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H16N2O/c1-14(11-5-3-2-4-6-11)12(15)10-7-8-13-9-10/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
VZIWWLIHHFDZEO-JTQLQIEISA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N(C(C1CCNC1)=O)(c2ccccc2)C |
4 |
SMILES
|
CACTVS |
3.385 |
CN(C(=O)[CH]1CCNC1)c2ccccc2 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN(c1ccccc1)C(=O)C2CCNC2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
CN(C(=O)[C@H]1CCNC1)c2ccccc2 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CN(c1ccccc1)C(=O)[C@H]2CCNC2 |
|