587766
  -OEChem-04261817143D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.4584   -0.6947   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -1.6748   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    1.0462   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -0.2682    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -1.1966    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -0.7592    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.6065    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.0976    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419    1.5349    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    0.3083   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -2.2609    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    1.8721   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    2.6017    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.2086   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.9174   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.9175    0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -1.1967   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    2.0188   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02068

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <INCHI_KEY>
JXZABYGWFNGNLB-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.138

> <EXACT_MASS>
140.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.627467469094164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxybenzene-1,2-diol

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.208443907

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.968054197482271

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42923008463406

> <JCHEM_PKA_STRONGEST_BASIC>
-4.821214522732081

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
36.483

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxybenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$