Mrv1652312081619112D          

 22 22  0  0  0  0            999 V2000
   -1.2588    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.5107    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8846   -0.3143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -2.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -3.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  2  11  -1  22   1
M  END
> <DATABASE_ID>
DBSALT000956

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].COC1=CC([N-]S(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3;/q-1;+1

> <INCHI_KEY>
DQDZQHMCPDUUPC-UHFFFAOYSA-N

> <FORMULA>
C12H13N4NaO4S

> <MOLECULAR_WEIGHT>
332.31

> <EXACT_MASS>
332.05552037

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.12981013703491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2608333366666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.905268629244656

> <JCHEM_PKA_STRONGEST_BASIC>
1.9502434928197498

> <JCHEM_POLAR_SURFACE_AREA>
113.63000000000001

> <JCHEM_REFRACTIVITY>
76.9543

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(2,6-dimethoxypyrimidin-4-yl)azanidylsulfonyl]aniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000956

> <NAME>
Sulfadimethoxine sodium

> <DRUG_DRUGBANK_ID>
DB06150

> <DRUG_NAME>
Sulfadimethoxine

> <CAS_NUMBER>
1037-50-9

> <UNII>
49DG2B481W

$$$$