Mrv1652305271900052D          

 16 17  0  0  0  0            999 V2000
   14.1635  -11.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5926  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1635  -13.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1635  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -12.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5926  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3070  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -13.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4491  -13.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3070   -9.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0214  -11.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8781  -14.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4491  -14.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0214  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1635  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023102

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

> <INCHI_KEY>
DQFBYFPFKXHELB-VAWYXSNFSA-N

> <FORMULA>
C15H12O

> <MOLECULAR_WEIGHT>
208.2552

> <EXACT_MASS>
208.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.7249476012255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1,3-diphenylprop-2-en-1-one

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.8903253089999996

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.908574825151867

> <JCHEM_PKA_STRONGEST_BASIC>
-7.303976722038771

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.87700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-chalcone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023102

> <GENERIC_NAME>
Chalcone

$$$$