5280346
  -OEChem-02102010363D

 49 49  0     0  0  0  0  0  0999 V2000
    2.2315   -1.5718   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.7203    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.1410   -2.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    1.4668    1.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.1268   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.4469   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    0.4477    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    1.0043   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.5901   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    1.8426    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -1.0320    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.2500   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.1084    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.4705   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.8262   -2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.0703    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -1.2934    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    3.0010    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -2.0081    1.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -2.1388    2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -2.7359   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.1913   -2.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -1.7378    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964    3.2003   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    2.1178   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953    1.0387    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3385    0.5896   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.6976    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.3390    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -1.6443   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    1.4784   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.2089   -2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    1.0221   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -0.8220    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    3.4385    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    3.7941    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.6789    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -1.6102    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.7252    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -3.1927    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.8173    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -2.4928   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -2.4845   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -2.0895   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -0.7560   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -0.4896   -3.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.2103    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -2.5114    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.3300    2.3032 H   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
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
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  7  8  1  0  0  0  0
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  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
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 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQQWBSBBCSFQGC-JLHYYAGUSA-N/SDF?record_type=3d

> <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_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45225371725425

> <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_NEUTRAL_CHARGE>
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>
ubiquinone-1

> <JCHEM_VEBER_RULE>
0

$$$$