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PDBeChem : Molecule Descriptors
Molecule : LPW
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C21H19NO5S/c1-27-18-10-6-15(7-11-18)16-8-12-19(13-9-16)28(25,26)20-5-3-2-4-17(20)14-21(23)22-24/h2-13,24H,14H2,1H3,(H,22,23) |
2 |
InChIKey
|
InChI |
1.03 |
DJZNIZCARKSSDE-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(=O)NO |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)NO |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(=O)NO |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)NO |
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