HQO
  Mrv0541 02241213442D          

 19 20  0  0  0  0            999 V2000
   -1.9315    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -0.5289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2119   -0.9414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -2.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
DB07918

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3

> <INCHI_KEY>
InChIKey=NZPACTGCRWDXCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.463343666155893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
259.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-4-hydroxyquinolin-1-ium-1-olate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
4.190829990999999

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
259.3434

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.879815967085363

> <JCHEM_PKA_STRONGEST_BASIC>
1.2231291025504167

> <JCHEM_POLAR_SURFACE_AREA>
45.69

> <JCHEM_REFRACTIVITY>
78.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hoqno

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE

$$$$