10393
  -OEChem-07252214563D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.8554   -1.0795    0.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.3417    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    0.5562   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.3189   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.2848    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    1.3583    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.9428   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    1.1361    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.1649   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891   -0.1255    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -0.0862   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    1.5883   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    0.4858    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977    0.9113    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    2.3452    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -1.7617   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    1.9541    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -2.1498   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.2120    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4849    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16855

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2

> <INCHI_KEY>
YCCILVSKPBXVIP-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.166

> <EXACT_MASS>
138.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003956896648404112

> <JCHEM_AVERAGE_POLARIZABILITY>
14.839300313175423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxyethyl)phenol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.1909919319999998

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.974912510505817

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20403264247904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4009234189336803

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.6098

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrosol

> <JCHEM_VEBER_RULE>
0

$$$$