Mrv1652303102016502D          

 17 20  0  0  0  0            999 V2000
    8.7955  -10.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810  -12.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665  -10.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245  -10.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100  -12.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7954   -9.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9390   -9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9390  -10.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2245   -9.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6535  -10.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  2  0  0  0  0
  1  9  1  0  0  0  0
 13 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
  9 11  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029309

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C=CC2=CCC3=C4C(C=CC1=C24)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-3,5-9,14,17H,4H2

> <INCHI_KEY>
CDYIVSAQQUIYKS-UHFFFAOYSA-N

> <FORMULA>
C16H12O

> <MOLECULAR_WEIGHT>
220.2659

> <EXACT_MASS>
220.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.35918496452651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-dihydropyren-1-ol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.0480199499999996

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.96419436934368

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2518613828490732

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
71.1061

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dihydropyren-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029309

> <GENERIC_NAME>
1-Hydroxypyrene

$$$$