2971
  -OEChem-10051721063D

 53 53  0     0  0  0  0  0  0999 V2000
   -4.5899   -2.1723   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716   -2.1192    0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.2697   -0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    2.5282   -0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285    0.0638   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.1203    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -0.0168    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.0411   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    0.1303    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659   -0.1958    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185    0.0847    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -0.0520   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    0.2483    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4623   -0.1248   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    1.4250    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273   -1.0361    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5802   -0.0154   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    1.4652   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -0.9803   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    0.1853   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    2.7789    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -2.6803    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.3750   -2.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.7089   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    1.0343   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    0.6466    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367   -1.0913    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.9771    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.7725    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    0.9243   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -0.8122   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -0.6692   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    1.0777   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423   -1.1752    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    0.5593    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -0.8511    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.8600    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.9061   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.8439   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    0.6828    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5647   -1.0719    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5253    0.9351   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5548   -0.0691   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245   -0.8295   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    3.4130   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512    2.7400    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    3.2702    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841   -3.6321    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586   -2.0037    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -2.8726    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8147    0.4585   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -0.5164   -2.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439    1.2705   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$