6380
  -OEChem-02192012333D

 17 16  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9383   -1.1454    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742    0.5109    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    1.1278   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.4933   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.9457    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.7732    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.4995   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.3324    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.8608    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -0.3116    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059    1.9411   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    0.7432   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    1.4694    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.3416   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -1.3023   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.8562   -1.8772 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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$