7638
  -OEChem-10051719193D

 27 28  0     0  0  0  0  0  0999 V2000
    0.0283   -0.4458   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.2353    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    0.3639   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    0.7332   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.2768   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    0.1018   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.2800    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    1.0052   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -1.3886    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -0.2439   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.0658    1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090   -0.3277    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    1.1777   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -1.2159    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    0.0674    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    1.4013    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.2723   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988    0.1611   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    0.4790    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329    1.9130   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -2.3894    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -0.4485   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -0.1319    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    2.1821   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.0848    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -0.5972    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1860   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2

> <INCHI_KEY>
VYQNWZOUAUKGHI-UHFFFAOYSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.2332

> <EXACT_MASS>
200.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001215604767476998

> <JCHEM_AVERAGE_POLARIZABILITY>
21.910444393015588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(benzyloxy)phenol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.236482346

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914679353242907

> <JCHEM_PKA_STRONGEST_BASIC>
-4.848361687075011

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
59.11470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$