Mrv1652302241718312D          

 19 19  0  0  0  0            999 V2000
    1.9053    1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.0083    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.5958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    0.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    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
M  CHG  2   8  -1  19   1
M  END
> <DATABASE_ID>
DBSALT002208

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N4O2S.Na/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;/h2-7H,12H2,1H3;/q-1;+1

> <INCHI_KEY>
BSFJGCCAXDCMOX-UHFFFAOYSA-N

> <FORMULA>
C11H11N4NaO2S

> <MOLECULAR_WEIGHT>
286.28

> <EXACT_MASS>
286.05004106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.8186635003553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.518630977

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.991747833081751

> <JCHEM_PKA_STRONGEST_BASIC>
2.0046101300130506

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
67.9924

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(4-methylpyrimidin-2-yl)azanidylsulfonyl]aniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002208

> <NAME>
Sulfamerazine sodium

> <DRUG_DRUGBANK_ID>
DB01581

> <DRUG_NAME>
Sulfamerazine

> <CAS_NUMBER>
127-58-2

> <UNII>
JOV4UJY07O

$$$$