Dillapiole
  Mrv1652309251700152D          

 16 17  0  0  0  0            999 V2000
    1.7383   -0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -0.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -1.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002649

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC)C(CC=C)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3

> <INCHI_KEY>
LIKYNOPXHGPMIH-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.944835214004673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.3797074853333333

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.401145947371453

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
59.03860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dillapiol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002649

> <GENERIC_NAME>
Dillapiol

$$$$