Mrv0541 02241214212D          

 11 10  0  0  0  0            999 V2000
    0.8574   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.4025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_ID>
DBSALT001552

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1

> <INCHI_KEY>
ABBQHOQBGMUPJH-UHFFFAOYSA-M

> <FORMULA>
C7H5NaO3

> <MOLECULAR_WEIGHT>
160.1026

> <EXACT_MASS>
160.013638701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999938971941581

> <JCHEM_AVERAGE_POLARIZABILITY>
12.375902008425783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-hydroxybenzoate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.977263402333333

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.228682517040584

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

> <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184691

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001552

> <NAME>
Sodium salicylate

> <DRUG_DRUGBANK_ID>
DB00936

> <DRUG_NAME>
Salicylic acid

> <CAS_NUMBER>
54-21-7

> <UNII>
WIQ1H85SYP

$$$$