DDQ
  Mrv0541 02231216192D          

 14 13  0  0  0  0            999 V2000
   -2.8072    0.1838    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5218    0.5963    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2197   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    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
M  CHG  2   1   1   2  -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>
InChIKey=ZRKZFNZPJKEWPC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.825522214878767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
201.209264491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyldecanamine oxide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
3.0571052869999997

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MASS>
201.3489

> <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>
63.51259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyldecanamine oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Decylamine-N,N-Dimethyl-N-Oxide

$$$$