82755
  -OEChem-04301912383D

 21 21  0     0  0  0  0  0  0999 V2000
    2.9152    1.1206    0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346    2.0058   -0.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.3461    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192   -0.3864   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -0.4050   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    0.8116   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -1.5665   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -0.1643    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    0.8294   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778   -1.5486    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.3506    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.3605   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -1.3648   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.7355   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -2.5059   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   -0.2073    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.9103    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -2.4750    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    1.7780    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    1.8328    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.2502    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12771

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2

> <INCHI_KEY>
JUUBCHWRXWPFFH-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.737149641805702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxyethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
0.8874266103333335

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.885859929231165

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.448236457043842

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4099441681107265

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
41.5907

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxytyramine

> <JCHEM_VEBER_RULE>
0

$$$$