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PDBeChem : Molecule Descriptors
Molecule : H54
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H14N2O/c1-11-4-2-5-12(8-11)9-14(17)16-13-6-3-7-15-10-13/h2-8,10H,9H2,1H3,(H,16,17) |
2 |
InChIKey
|
InChI |
1.03 |
AHPALPGTXJXWGY-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N(C(Cc1cccc(C)c1)=O)c2cccnc2 |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1cccc(CC(=O)Nc2cccnc2)c1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cccc(c1)CC(=O)Nc2cccnc2 |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cccc(CC(=O)Nc2cccnc2)c1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cccc(c1)CC(=O)Nc2cccnc2 |
|