Mrv1909 03092120042D          

 13 13  0  0  0  0            999 V2000
   -0.3197    1.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    0.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -2.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947   -2.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    2.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 11  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04500

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C(C=C1)C(O)=O

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

> <INCHI_KEY>
QCXJEYYXVJIFCE-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9985531262404866

> <JCHEM_AVERAGE_POLARIZABILITY>
17.81276669275106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidobenzoic acid

> <JCHEM_LOGP>
0.8685390913333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
66.4

> <JCHEM_REFRACTIVITY>
48.177200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04500

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03145

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acedoben

> <SYNONYMS>
4-(Acetylamino)benzoic acid; 4-acetamidobenzoic acid; 4-Acetylaminobenzoic acid; 4-Carboxyacetanilide; Acedoben; Acedobene; Acedobenum; N-Acetyl-p-aminobenzoic acid; N-Acetyl-PABA; p-Acetamidobenzoic acid; p-Acetoaminobenzoic acid; p-Acetylaminobenzoic acid; PAAB; Para acetamido benzoic acid

> <SALTS>
Acedoben sodium

$$$$