5281727
  -OEChem-06262316043D

 35 36  0     0  0  0  0  0  0999 V2000
   -4.3185   -2.2642    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    2.4552    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6938   -0.4926   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.3174   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292    0.9786   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -1.4100   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -1.2008   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    1.1877   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -0.5382   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.1459    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    0.0980    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    0.3699    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -1.1549    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.2323    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.3694    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    1.0178    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502   -0.2830   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -1.9780    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    3.5230   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    1.8082   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -2.4262   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942   -1.5194   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    0.3258    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    1.3491    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598   -2.0315    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    2.2536    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -2.3874    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    1.8680   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402   -2.9382    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -1.4410   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695   -1.4554    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    3.5102    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    4.4578    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012    3.5355   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635   -1.4503   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  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
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+

> <INCHI_KEY>
VLEUZFDZJKSGMX-ONEGZZNKSA-N

> <FORMULA>
C16H16O3

> <MOLECULAR_WEIGHT>
256.301

> <EXACT_MASS>
256.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.58119428172422e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62462979504021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol

> <JCHEM_LOGP>
3.694178998333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.996137408896729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.537862421035583

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
76.4201

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pterostilbene

> <JCHEM_VEBER_RULE>
1

$$$$