Mrv1652302241718342D          

 14 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <DATABASE_ID>
DBSALT002366

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3.Na/c1-6(11)10-8-4-2-7(3-5-8)9(12)13;/h2-5H,1H3,(H,10,11)(H,12,13);/q;+1/p-1

> <INCHI_KEY>
QCTHGBUDZUJILN-UHFFFAOYSA-M

> <FORMULA>
C9H8NNaO3

> <MOLECULAR_WEIGHT>
201.157

> <EXACT_MASS>
201.0401874

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.339374773723172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-acetamidobenzoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.8685390913333331

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.720799511002443

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161065184374958

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418829382441783

> <JCHEM_POLAR_SURFACE_AREA>
69.23

> <JCHEM_REFRACTIVITY>
59.0143

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-acetamidobenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002366

> <NAME>
Acedoben sodium

> <DRUG_DRUGBANK_ID>
DB04500

> <DRUG_NAME>
Acedoben

> <CAS_NUMBER>
29305-16-6

> <UNII>
IO8823D6X7

$$$$