62582
  -OEChem-01171816573D

 59 58  0     0  0  0  0  0  0999 V2000
    1.2044    3.3283    0.4015 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0590    2.1190    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    3.0495   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.6123   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    1.8547    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.7938    1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    4.4840   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.3578   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    1.4692   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -0.8393   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    0.2243    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -2.0861   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -0.0606   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -3.2763    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -1.3233    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -4.5121    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -1.6264   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -5.7069    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -2.8618    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    2.3977    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    1.3655    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    3.9521   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    2.9137   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.3612   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    2.3786   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    0.9554    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    2.0320    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    4.5876    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    4.1772    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.9461    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    4.6013    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    5.3935   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    4.2767   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.5921   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    0.0935   -2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    1.2991   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    2.3173   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -1.0419   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -0.6124    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    0.3666    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.6376    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -2.3388   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -1.8749   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8414    0.7949   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -0.1798   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -3.0172    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -3.5003   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -1.1957    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -2.1752    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -4.2998    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -4.7663   -0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254   -1.7804   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8296   -0.7713   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -5.4973    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -5.9661    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -6.5789    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651   -3.7430    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750   -2.7262    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -3.0607   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB13970

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC[N+](C)(C)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1

> <INCHI_KEY>
MELGLHXCBHKVJG-UHFFFAOYSA-N

> <FORMULA>
C18H40N

> <MOLECULAR_WEIGHT>
270.524

> <EXACT_MASS>
270.315526712

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5840897411922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyldioctylazanium

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.232180198528253

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
100.45689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyldioctylazanium

> <JCHEM_VEBER_RULE>
0

$$$$