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PDBeChem : Molecule Descriptors
Molecule : L6V
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22) |
2 |
InChIKey
|
InChI |
1.03 |
KAEXAGMLFGNNER-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N |
4 |
SMILES
|
CACTVS |
3.385 |
O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
O=C(N[S](=O)(=O)Cc1ccc(cc1)C#N)C2(CCCCC2)c3cscc3 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1CS(=O)(=O)NC(=O)C2(CCCCC2)c3ccsc3)C#N |
|