332
  -OEChem-02232017353D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.2429   -1.0307   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    1.7449   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.1506    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.2777   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.9106    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    1.1151   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.2423    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.8752    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.8104    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.4475   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.3501   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -1.9899    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.8639    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    2.9611    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.7801    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.7873    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -2.8072   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -2.8860   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    2.7067   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.9381   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.5919   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03514

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(C=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3

> <INCHI_KEY>
YOMSJEATGXXYPX-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2772021049712231e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.98631844617077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenyl-2-methoxyphenol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.2487112966666665

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.034622277956638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89373168768089

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.18840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
1

$$$$