54675858
  -OEChem-10051719493D

 19 19  0     0  0  0  0  0  0999 V2000
    2.2266   -1.2826    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.4338    0.0963 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4092    0.5839   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -1.5954    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375    0.0643    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -0.3692    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.8320    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    1.4235   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.9900    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    1.8864   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -0.4180   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -1.8848   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809   -1.8937    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    2.1555   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    2.9524   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -2.5659   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -1.1309   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -2.4628   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    0.2482   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  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  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
DB02130

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC=C1O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1

> <INCHI_KEY>
WKOLLVMJNQIZCI-UHFFFAOYSA-M

> <FORMULA>
C8H7O4

> <MOLECULAR_WEIGHT>
167.1388

> <EXACT_MASS>
167.034433712

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993031695102356

> <JCHEM_AVERAGE_POLARIZABILITY>
15.341239628940617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.1695921366666666

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.135539077333167

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155416072405769

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901377890748089

> <JCHEM_POLAR_SURFACE_AREA>
69.59

> <JCHEM_REFRACTIVITY>
52.595400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$