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PDBeChem : Molecule Descriptors
Molecule : LLG
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H15NO2/c15-8-9-17-14(16)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7H,8-10,15H2 |
2 |
InChIKey
|
InChI |
1.03 |
PDCSQCHNOPNJMK-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
10.04 |
O=C(OCCN)Cc2cccc1ccccc12 |
4 |
SMILES
|
CACTVS |
3.341 |
NCCOC(=O)Cc1cccc2ccccc12 |
5 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)cccc2CC(=O)OCCN |
6 |
Canonical SMILES
|
CACTVS |
3.341 |
NCCOC(=O)Cc1cccc2ccccc12 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)cccc2CC(=O)OCCN |
|