Mrv1718007041815422D          

 12 11  0  0  0  0            999 V2000
    0.9926   -0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    0.2580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    0.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -0.8510    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2985    0.5316    0.0000 C   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  7  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  9  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 12  8  1  0  0  0  0
 10  7  2  0  0  0  0
M  CHG  2   4  -1  11   1
M  END
> <DATABASE_ID>
DBSALT002761

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1

> <INCHI_KEY>
PESXGULMKCKJCC-UHFFFAOYSA-M

> <FORMULA>
C8H7NaO3

> <MOLECULAR_WEIGHT>
174.131

> <EXACT_MASS>
174.02928837

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.735957270872442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-(methoxycarbonyl)benzen-1-olate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6731574583333335

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50311531147631

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0642205225851145

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
50.614500000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium methylparaben

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002761

> <NAME>
Methylparaben sodium

> <DRUG_DRUGBANK_ID>
DB14212

> <DRUG_NAME>
Methylparaben

> <CAS_NUMBER>
5026-62-0

> <UNII>
CR6K9C2NHK

$$$$