19
  -OEChem-10051719403D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.0719   -2.0399   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.2765   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    0.8387   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.1808    0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.2512    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -0.7189   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -0.3400   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.6002    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    1.0091    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.9791    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0061   -0.1222    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.3785    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    1.3111    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    3.0292    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.1535   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -2.1544   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    0.5791   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
GLDQAMYCGOIJDV-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.702608454520156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6736980806666664

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.64422447107911

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5588607789007356

> <JCHEM_PKA_STRONGEST_BASIC>
-6.335994161973777

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$