TBA
  Mrv0541 02231215462D          

 17 16  0  0  0  0            999 V2000
    1.2390   -0.3222    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9690    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB01851

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01851

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetrabutylammonium Ion

$$$$