72
  -OEChem-10051720253D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.2020    1.8803    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.7136    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.9893    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    1.2781   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.0540   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    1.0307   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.8134    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -1.3559   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -0.4886    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -1.5733   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    0.1723   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    2.0508   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -2.2288   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -2.5926   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    1.5456    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.6729    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.8258    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  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
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
YQUVCSBJEUQKSH-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.851000704716842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0236980806666667

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.401748678864411

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.160229176821464

> <JCHEM_PKA_STRONGEST_BASIC>
-6.341303650784174

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.275999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$