Mrv1718007021810482D          

 18 18  0  0  0  0            999 V2000
    1.2884   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -3.4743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2884    0.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    0.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    1.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -4.2993    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
  6  8  1  0  0  0  0
M  CHG  2   8  -1  18   1
M  END
> <DATABASE_ID>
DBSALT002753

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C1=CC=C(C=C1)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3.Na/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;/h1-9,15H,10H2;/q;+1/p-1

> <INCHI_KEY>
JSMLEGBBJQVZGJ-UHFFFAOYSA-M

> <FORMULA>
C14H11NaO3

> <MOLECULAR_WEIGHT>
250.229

> <EXACT_MASS>
250.06058849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.708590919816345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-[(benzyloxy)carbonyl]benzen-1-olate

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.3976305756666667

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.49573332894396

> <JCHEM_PKA_STRONGEST_BASIC>
-6.06466127043316

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
75.22710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(benzyloxy)carbonyl]benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002753

> <NAME>
Benzylparaben sodium

> <DRUG_DRUGBANK_ID>
DB14176

> <DRUG_NAME>
Benzylparaben

> <CAS_NUMBER>
5693-29-8

> <UNII>
82W7I990AN

$$$$