637511
  -OEChem-07031813373D

 18 18  0     0  0  0  0  0  0999 V2000
    4.3579    0.4145   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -0.2819    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.0571    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.2865   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    1.3916    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.9521   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -0.6306    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    0.3870   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.1995   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -0.2986    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.8710    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -2.3357   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.6553    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.4339    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -1.7341   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    0.6473   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.2254   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.3484    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

> <INCHI_KEY>
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.476246951483136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-phenylprop-2-enal

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9774700076666665

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.439447314621728

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.1345

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinnamal

> <JCHEM_VEBER_RULE>
1

$$$$