7478
  -OEChem-10051720023D

 19 19  0     0  0  0  0  0  0999 V2000
    3.0605    0.4135   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.3868   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    0.8511   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.0427    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.2918    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    1.3081    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.0983    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    1.4327    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.9738    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -0.0874    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -0.7936   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    2.2092   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.1020    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    2.4211   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -1.9004    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -1.3792   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -1.3781    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -0.5094   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.4636   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02795

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
ZEYHEAKUIGZSGI-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9976789797327545

> <JCHEM_AVERAGE_POLARIZABILITY>
14.987426796627265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxybenzoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.4731574583333336

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.366688111140357

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845611234615028

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.7774

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$