Mrv1652308261619392D          

 14 11  0  0  0  0            999 V2000
   -0.1219    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    0.5984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6242    1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -0.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -0.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.5886    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  2  0  0  0  0
  8 10  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  1  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  2   6  -1  12   1
M  END
> <DATABASE_ID>
DBSALT001938

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3.Na.2H2O/c8-4-1-2-5(7(10)11)6(9)3-4;;;/h1-3,9H,8H2,(H,10,11);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
GMUQJDAYXZXBOT-UHFFFAOYSA-M

> <FORMULA>
C7H10NNaO5

> <MOLECULAR_WEIGHT>
211.149

> <EXACT_MASS>
211.04566671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
13.8447853937721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-amino-2-hydroxybenzoate dihydrate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.82507511626819

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.223689649295505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675350131493757

> <JCHEM_PKA_STRONGEST_BASIC>
2.1883174763812283

> <JCHEM_POLAR_SURFACE_AREA>
86.38

> <JCHEM_REFRACTIVITY>
50.832600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium p aminosalicylate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001938

> <NAME>
Sodium aminosalicylate dihydrate

> <DRUG_DRUGBANK_ID>
DB00233

> <DRUG_NAME>
Aminosalicylic acid

> <CAS_NUMBER>
6018-19-5

> <UNII>
S38B9W6AXW

$$$$