
  Mrv0541 02231220492D          

 23 23  0  0  0  0            999 V2000
   15.4413   -9.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704  -10.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413   -8.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -9.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -7.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -8.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1557   -8.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1557   -9.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8704   -9.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0136   -4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0136   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7282   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4413  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5847  -11.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001975

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

> <INCHI_KEY>
SQQWBSBBCSFQGC-JLHYYAGUSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45225371725543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.878414091

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
96.18439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coenzyme-Q

> <JCHEM_VEBER_RULE>
0

$$$$
