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PDBeChem : Molecule Descriptors
Molecule : 9RT
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C13H15N3O2S/c14-9-11-4-6-13(7-5-11)19(17,18)16-10-12-3-1-2-8-15-12/h1-8,16H,9-10,14H2 |
2 |
InChIKey
|
InChI |
1.03 |
XVNHUDOTGRKSHU-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN |
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