79541
  -OEChem-02112005523D

 35 34  0     0  0  0  0  0  0999 V2000
   -5.0423    0.7231   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -1.0630   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -0.3662    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    0.4022    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071    0.5427    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -0.5063    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.2756    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    0.3133    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.6314    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -0.5912   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -0.1631   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826    0.2197   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    0.1330   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -1.0331   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -1.0066    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    1.0759   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.0355    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    1.2229    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.1623   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -1.1640   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.1492    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -0.8809    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -0.9691   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    0.9576    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    0.9710   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    1.2629   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    1.3225    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -1.2483   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -1.2344    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.8191   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.7800    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    0.8667    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4846    0.8489   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -0.4466   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0369    0.9224   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3

> <INCHI_KEY>
BCLJZFLDSCTULJ-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.836641141494045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl formate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.8651606383333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816465894133756

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.401900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
1

$$$$