DCQ
  Mrv0541 02241213332D          

 23 23  0  0  0  0            999 V2000
   -4.7924   -0.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07640

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3

> <INCHI_KEY>
VMEGFMNVSYVVOM-UHFFFAOYSA-N

> <FORMULA>
C19H30O4

> <MOLECULAR_WEIGHT>
322.4391

> <EXACT_MASS>
322.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52399322309097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.004672191000002

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718801727170796

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
94.58919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

$$$$