Mrv1909 02132017462D          

 14 13  0  0  0  0            999 V2000
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5445   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
DB02613

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3

> <INCHI_KEY>
ZRKZFNZPJKEWPC-UHFFFAOYSA-N

> <FORMULA>
C12H27NO

> <MOLECULAR_WEIGHT>
201.3489

> <EXACT_MASS>
201.209264491

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0028947331243335418

> <JCHEM_AVERAGE_POLARIZABILITY>
26.883145346676713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyldecanamine oxide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
3.0571052869999997

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.481673061698481

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
63.51259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02613

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Capric dimethyl amine oxide

> <SYNONYMS>
Capric dimethyl amine oxide; Decyl dimethyl amine oxide; Decylamine oxide; Decylamine-N,N-dimethyl-N-oxide; N,N-Dimethyl-1-decanamine-N-oxide; N,N-dimethyldecylamine N-oxide; N,N-Dimethyldecylamine oxide

$$$$