
  Mrv0541 02231219192D          

 18 18  0  0  0  0            999 V2000
   16.1425   -7.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5716   -8.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1425   -5.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0005   -7.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5716   -5.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1425   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2860   -8.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5716   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0005   -3.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0005   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2860   -3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2860   -4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8570   -6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2860   -7.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8570   -7.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5716   -7.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5716   -5.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2860   -6.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001833

> <DATABASE_NAME>
M2MDB

> <SMILES>
COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3

> <INCHI_KEY>
SOECUQMRSRVZQQ-UHFFFAOYSA-N

> <FORMULA>
C14H18O4

> <MOLECULAR_WEIGHT>
250.2903

> <EXACT_MASS>
250.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.944539108013224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.218699816000001

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903579766058

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
72.3818

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ubiquinone-1

> <JCHEM_VEBER_RULE>
0

$$$$
