Mrv1718007021811052D          

 14 13  0  0  0  0            999 V2000
    0.1501    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -0.8788    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2787    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -1.2913    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5791    0.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.7711    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 10  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  2  0  0  0  0
M  CHG  2   4  -1  11   1
M  END
> <DATABASE_ID>
DBSALT002754

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;/h3-6,11H,2,7H2,1H3;/q;+1/p-1

> <INCHI_KEY>
IXMINYBUNCWGER-UHFFFAOYSA-M

> <FORMULA>
C10H11NaO3

> <MOLECULAR_WEIGHT>
202.185

> <EXACT_MASS>
202.06058849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.931152605891405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.552487808

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500030087255478

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410476854477

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
59.88710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium propylparaben

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002754

> <NAME>
Propylparaben sodium

> <DRUG_DRUGBANK_ID>
DB14177

> <DRUG_NAME>
Propylparaben

> <CAS_NUMBER>
35285-69-9

> <UNII>
625NNB0G9N

$$$$