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PDBeChem : Molecule Descriptors
Molecule : 967
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C12H8BrN3O3S3/c13-10-5-14-12(21-10)15-11(17)16-22(18,19)9-6-20-8-4-2-1-3-7(8)9/h1-6H,(H2,14,15,16,17) |
2 |
InChIKey
|
InChI |
1.03 |
YVUPAWIDSNSGIT-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
N(C(=O)Nc1sc(cn1)Br)S(c2csc3c2cccc3)(=O)=O |
4 |
SMILES
|
CACTVS |
3.385 |
Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1 |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Brc1sc(NC(=O)N[S](=O)(=O)c2csc3ccccc23)nc1 |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br |
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