Mrv1652302241718312D          

 20 20  0  0  0  0            999 V2000
    1.7298    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298   -0.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.9553    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.5428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    1.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 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
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  CHG  2   8  -1  20   1
M  END
> <DATABASE_ID>
DBSALT002199

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC1=CC(C)=NC([N-]S(=O)(=O)C2=CC=C(N)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N4O2S.Na/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h3-7H,13H2,1-2H3;/q-1;+1

> <INCHI_KEY>
NGIVTUVVBWOTNT-UHFFFAOYSA-N

> <FORMULA>
C12H13N4NaO2S

> <MOLECULAR_WEIGHT>
300.31

> <EXACT_MASS>
300.06569113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42788670991385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.6500011459999999

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9935682627961455

> <JCHEM_PKA_STRONGEST_BASIC>
1.9972891733928426

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
72.58390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002199

> <NAME>
Sulfamethazine sodium

> <DRUG_DRUGBANK_ID>
DB01582

> <DRUG_NAME>
Sulfamethazine

> <CAS_NUMBER>
1981-58-4

> <UNII>
7Z13P9Q95C

$$$$