Mrv1652312081619482D          

 20 19  0  0  0  0            999 V2000
    1.3496    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.0917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -0.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.9167    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -2.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -1.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -0.9167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2167    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
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  11  -1  20   1
M  END
> <DATABASE_ID>
DBSALT001658

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=CN=CC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8ClN4O2S.Na.H2O/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8;;/h1-6H,12H2;;1H2/q-1;+1;

> <INCHI_KEY>
PCDSLLFCMAPONC-UHFFFAOYSA-N

> <FORMULA>
C10H10ClN4NaO3S

> <MOLECULAR_WEIGHT>
324.71

> <EXACT_MASS>
324.0059834

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.127463406640462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-{[(6-chloropyrazin-2-yl)azanidyl]sulfonyl}aniline hydrate

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.6153196753333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.494788580318743

> <JCHEM_PKA_STRONGEST_BASIC>
1.8951986928081652

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
68.6564

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(6-chloropyrazin-2-yl)azanidylsulfonyl]aniline hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001658

> <NAME>
Sodium sulfachlorpyridazine monohydrate

> <DRUG_DRUGBANK_ID>
DB11461

> <DRUG_NAME>
Sulfachlorpyridazine

> <CAS_NUMBER>
1392129-96-2

> <UNII>
KPM50228FR

$$$$