Mrv1652312081619472D          

 18 18  0  0  0  0            999 V2000
   -1.0927   -2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.0485    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3782    0.3640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    2.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.0000    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
  4  7  1  0  0  0  0
  7  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  2   7  -1  18   1
M  END
> <DATABASE_ID>
DBSALT001400

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N4O2S.Na/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;/h1-7H,11H2;/q-1;+1

> <INCHI_KEY>
JLDCNMJPBBKAHH-UHFFFAOYSA-N

> <FORMULA>
C10H9N4NaO2S

> <MOLECULAR_WEIGHT>
272.26

> <EXACT_MASS>
272.034391

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.870144237685622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.38726080800000007

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9899154178755

> <JCHEM_PKA_STRONGEST_BASIC>
2.012901093504536

> <JCHEM_POLAR_SURFACE_AREA>
95.17

> <JCHEM_REFRACTIVITY>
63.400900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium sulfadiazinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001400

> <NAME>
Sulfadiazine sodium

> <DRUG_DRUGBANK_ID>
DB00359

> <DRUG_NAME>
Sulfadiazine

> <CAS_NUMBER>
547-32-0

> <UNII>
84CS1P306F

$$$$