3045
  -OEChem-10051722553D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.6659    1.7845    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.8437    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.4194   -0.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784   -0.3939    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -0.6829    0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    0.0189   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.0522    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.2999   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.7668    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -0.5520   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -1.5854   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    0.3161   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774    2.0843    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -2.1283   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142   -2.6167   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -1.5537    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    1.4061    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -1.8050   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -0.7701   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QJMCKEPOKRERLN-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)

> <INCHI_KEY>
QJMCKEPOKRERLN-UHFFFAOYSA-N

> <FORMULA>
C7H7NO4

> <MOLECULAR_WEIGHT>
169.136

> <EXACT_MASS>
169.037507709

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.21851449957833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,3,4-trihydroxybenzamide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.2135737396666667

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.843366576794011

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.319415607705249

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0731650007645905

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
40.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,3,4-trihydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$