185914
  -OEChem-10051721213D

 31 32  0     0  0  0  0  0  0999 V2000
    4.4133    2.3987   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -2.3747   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    0.0174    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406   -0.0190    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.0228   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.0081    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.0121   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -1.2110    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    1.2048    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -1.2149   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686    1.2010   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    1.2151   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -1.2009   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    0.0121   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -1.2049   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1428    1.2111   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374    0.0081    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.8502    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064   -0.8932    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    0.8417   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -0.8980   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -2.1578    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    2.1402    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -2.1664   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2384    2.1449   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    0.0272   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -2.1489    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    2.1591    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    3.1271   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -2.1808   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939   -0.9006    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08466

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$