16028
  -OEChem-10051719433D

 53 52  0     0  0  0  0  0  0999 V2000
    0.0069    0.0400   -0.0318 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8588   -1.0887    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    0.5733    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -0.5615   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    1.1224   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085   -0.5267    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    1.6670    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -1.6653   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    0.5526   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -1.6064    2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    2.2617    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -2.3268   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    1.6240   -2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.0480    3.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    3.3809    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4337   -3.4559   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.0575   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251   -1.6018   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -1.8195    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.0566    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2134   -1.0372   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.2238   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    1.6295    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.8712   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -0.1404    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    0.2755    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    1.2935   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    2.5000    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -1.2931    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.4768   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    0.1750   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.2542   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -2.0345    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -2.4225    2.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    2.6553    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    1.4794    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -2.7267   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -1.5816   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    2.0468   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.4454   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -0.6385    4.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -0.2532    3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -1.8380    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    3.0161    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    4.1968    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    3.7890    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081   -3.0871   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -4.2374   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -3.9112   -1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.6524   -4.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    0.2576   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    1.8417   -3.6518 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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 17  1  0  0  0  0
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 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
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 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
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 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB01851

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC[N+](CCCC)(CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1

> <INCHI_KEY>
DZLFLBLQUQXARW-UHFFFAOYSA-N

> <FORMULA>
C16H36N

> <MOLECULAR_WEIGHT>
242.4637

> <EXACT_MASS>
242.284775157

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
33.597698926859415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetrabutylazanium

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
1.323428907861588

> <ALOGPS_LOGS>
-7.39

> <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>
91.3961

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$