1491
  -OEChem-10051720033D

 17 17  0     0  0  0  0  0  0999 V2000
    0.6640   -2.1817   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.0846    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.4377   -0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.6094    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    0.2073    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345   -1.0158   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.3891    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.0571   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    0.1248    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.3478    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.2727    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    2.3560    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -2.0135   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.2714    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.0076   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -0.8406   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    1.4730   -0.4607 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  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  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  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>
DB02839

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
UIAFKZKHHVMJGS-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.797454597857723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.6736980806666664

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.80690856765705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.099538143862834

> <JCHEM_PKA_STRONGEST_BASIC>
-5.764980976405366

> <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>
2,4-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$