Mrv1909 02192017332D          

  5  4  0  0  0  0            999 V2000
   -0.0411    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -0.0552    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7557   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03095

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1

> <INCHI_KEY>
QEMXHQIAXOOASZ-UHFFFAOYSA-N

> <FORMULA>
C4H12N

> <MOLECULAR_WEIGHT>
74.1448

> <EXACT_MASS>
74.096974389

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.747788784530307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethylazanium

> <ALOGPS_LOGP>
-4.07

> <JCHEM_LOGP>
-3.9721671508050793

> <ALOGPS_LOGS>
-2.92

> <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>
35.9017

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03095

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetramethylammonium

> <SYNONYMS>
Trimethylaminomethane

$$$$