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PDBeChem : Molecule Descriptors
Molecule : O55
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23) |
2 |
InChIKey
|
InChI |
1.03 |
VTRVGGSRBCQHQF-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N |
|