14251
  -OEChem-12062216173D

 56 55  0     0  0  0  0  0  0999 V2000
    7.3221    0.1327   -0.0586 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1192   -0.7315   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.1079    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.6734    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    0.2242    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -0.6072    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667    0.2397    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5854   -0.5367    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    1.1206   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3965    0.9450    1.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026   -0.7085   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.3584    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100   -0.4715    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    0.3761    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683   -0.4476   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    0.4478   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2230   -0.3291   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4588    0.5530   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -1.4299    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -1.3138   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    0.7845   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    0.7307    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -1.3334    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.3214   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.8312    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    0.9164   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881   -1.2915    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -1.2308   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.9390   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8550    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -1.1168   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -1.2602    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    1.6084   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373    1.8826   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    0.5590   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382    1.7313    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3852    1.4124    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    0.2614    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6324   -1.3921    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5631   -1.2670   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4674   -0.0387   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078    1.0765   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.9369    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.0639   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -1.1848    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4096    0.9341    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.1197   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7127   -1.1937    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -0.9936   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9009    1.0105    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8639    1.1864   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2455   -0.8788   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2666   -1.0766    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4895    1.0887    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4689    1.2906   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3661   -0.0538   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  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
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB17342

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1

> <INCHI_KEY>
GLFDLEXFOHUASB-UHFFFAOYSA-N

> <FORMULA>
C17H38N

> <MOLECULAR_WEIGHT>
256.497

> <EXACT_MASS>
256.299876648

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.779150963414196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trimethyl(tetradecyl)azanium

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.7974185138615872

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
95.78529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradonium

> <JCHEM_VEBER_RULE>
0

$$$$