5314498
  -OEChem-04261817253D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.6202   -0.2654   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.3097   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.2706   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -0.1134    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.1712    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    1.1594    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    1.3017    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.2439    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.1017    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -1.6003   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.8880   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    2.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -2.2621    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -2.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -2.1386    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.1392   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.5331   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.5908   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -1.4752   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -1.4751    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    1.9857   -0.0003 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  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  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 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02069

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5,9H,1-2H3

> <INCHI_KEY>
KYFBKHRLIHDKPB-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.165

> <EXACT_MASS>
154.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.706193701386256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethoxyphenol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.3543379629999999

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.883973863689809

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5474747067832615

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
40.96529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$