Mrv1652301121721422D          

 21 21  0  0  0  0            999 V2000
    1.1523    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    3.7167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    1.2417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    0.0042    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.8208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1016   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -2.1308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -3.5828    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  2  11  -1  21   1
M  END
> <DATABASE_ID>
DBSALT002109

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].ClC1=CC(Cl)=C(C=C1)C(=O)[N-]S(=O)(=O)C1=CC=C(Br)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H6BrCl2NO3S2.Na/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14;/h1-5H,(H,15,16);/q;+1/p-1

> <INCHI_KEY>
JCOHXVDKRMWUQP-UHFFFAOYSA-M

> <FORMULA>
C11H5BrCl2NNaO3S2

> <MOLECULAR_WEIGHT>
437.08

> <EXACT_MASS>
434.816898

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68829270328527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [(5-bromothiophen-2-yl)sulfonyl](2,4-dichlorobenzoyl)azanide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.511335204

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.034990333972841

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
80.31030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (5-bromothiophen-2-ylsulfonyl)(2,4-dichlorobenzoyl)azanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002109

> <NAME>
Tasisulam Sodium

> <DRUG_DRUGBANK_ID>
DB11941

> <DRUG_NAME>
Tasisulam

> <CAS_NUMBER>
519055-63-1

> <UNII>
O3955SHR9J

$$$$