7338
  -OEChem-07031816153D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.9654    1.5921    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1931   -0.8556    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.5728    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    0.4741    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    0.5648    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -1.8011   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.7542    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.8918   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001   -0.4783    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.6534   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    0.7017   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    2.3678   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    1.5344    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -2.6983   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -2.8548   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -1.4151    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.6096   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865    1.0864   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    1.3691    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604   -0.2846    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    1.7737   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    2.7473   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    3.2184   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.7789   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(C=CC)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

> <INCHI_KEY>
BJIOGJUNALELMI-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.252340851472646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-1-en-1-yl)phenol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6353462913333328

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.013922795139589

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8937792336789006

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
49.86190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-propenylphenol

> <JCHEM_VEBER_RULE>
1

$$$$