6439522
  -OEChem-12101721053D

 37 38  0     0  0  0  0  0  0999 V2000
    3.3700   -2.4741    0.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    2.2131   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.0376    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -0.1268    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    0.9754    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    0.5214   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.3843    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    0.9773   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.4316   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -1.5377    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479    0.8239   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -0.5936   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    0.4053    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.2491    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -0.8639   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    1.2120    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549   -1.0141   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    1.0620    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -0.0511   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382   -0.9132    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    2.0187    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    0.9526    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.6578    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -0.1253   -2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    0.4883   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    1.5488   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -2.5215    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.6972   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -1.6173   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311    1.4185    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -2.4736   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    2.8534   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -1.6280   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184    2.0858    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -1.8779   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    1.8115    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603   -0.1673   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(O)C=C(\C=C\C2=CC=CC=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

> <INCHI_KEY>
ZISJNXNHJRQYJO-CMDGGOBGSA-N

> <FORMULA>
C17H18O2

> <MOLECULAR_WEIGHT>
254.329

> <EXACT_MASS>
254.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.576016293093023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-phenylethenyl]-2-(propan-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.950965358666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.533510950408104

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192183033272112

> <JCHEM_PKA_STRONGEST_BASIC>
-5.925898041637638

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.66540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropyl-5-[(E)-2-phenylethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$