RE2
  Mrv0541 02241214072D          

 17 18  0  0  0  0            999 V2000
   -1.7998    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08466

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

> <INCHI_KEY>
HITJFUSPLYBJPE-UHFFFAOYSA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.2592

> <EXACT_MASS>
230.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005970109470099802

> <JCHEM_AVERAGE_POLARIZABILITY>
24.867194788712546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.5989125430000004

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.220351203729487

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30352527101386

> <JCHEM_PKA_STRONGEST_BASIC>
-5.442613297531203

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
66.3389

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

$$$$