Mrv0541 08261312282D          

 17 17  0  0  0  0            999 V2000
    0.9824    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    1.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.1932    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -1.5031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.2193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  CHG  2  12  -1  17   1
M  END
> <DATABASE_ID>
DBSALT000848

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=NCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N3O2S2.Na/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9;/h1-4H,5-6,10H2;/q-1;+1

> <INCHI_KEY>
IMPWUOJNMQNKON-UHFFFAOYSA-N

> <FORMULA>
C9H10N3NaO2S2

> <MOLECULAR_WEIGHT>
279.314

> <EXACT_MASS>
279.011212634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008240561798767842

> <JCHEM_AVERAGE_POLARIZABILITY>
24.06198722602186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-{[(4,5-dihydro-1,3-thiazol-2-yl)azanidyl]sulfonyl}aniline

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9180067916666664

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.526234260825387

> <JCHEM_PKA_STRONGEST_BASIC>
4.054793328443679

> <JCHEM_POLAR_SURFACE_AREA>
81.75

> <JCHEM_REFRACTIVITY>
64.7895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000848

> <NAME>
Sulfathiazole sodium

> <DRUG_DRUGBANK_ID>
DB06147

> <DRUG_NAME>
Sulfathiazole

> <CAS_NUMBER>
144-74-1

> <UNII>
PV16N742VM

$$$$