DET
  Mrv0541 02241213332D          

 15 14  0  0  0  0            999 V2000
   -3.1360   -0.2121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.6246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238    0.2004    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DB07646

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3

> <INCHI_KEY>
OZHBUVQCJMARBN-UHFFFAOYSA-N

> <FORMULA>
C13H29NO

> <MOLECULAR_WEIGHT>
215.3755

> <EXACT_MASS>
215.224914555

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0028947331243335418

> <JCHEM_AVERAGE_POLARIZABILITY>
29.010696761415108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethylundecanamine oxide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
3.501673951999999

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.4816730616984835

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
68.11359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE

$$$$