LDA
  Mrv0541 02231217282D          

 16 15  0  0  0  0            999 V2000
   -3.4757    0.1838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1902    0.5963    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    0.1838    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
 15 16  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DB04147

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3

> <INCHI_KEY>
InChIKey=SYELZBGXAIXKHU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.083702820139056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
229.240564619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H31NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyldodecanamine oxide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.9462426170000002

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MASS>
229.402

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.168884566746619

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
72.71459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lauryldimethylamine oxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04147

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lauryl Dimethylamine-N-Oxide

$$$$