QNO
  Mrv0541 02241214062D          

 21 22  0  0  0  0            999 V2000
   -5.1080   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -5.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -3.8451    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6077   -4.2576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <DATABASE_ID>
DB08453

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3

> <INCHI_KEY>
InChIKey=LMBFBUICIQJLPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.682886596979166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-nonylquinolin-1-ium-1-olate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
5.079967321000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
287.3966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.879815967079742

> <JCHEM_PKA_STRONGEST_BASIC>
1.2231291025330155

> <JCHEM_POLAR_SURFACE_AREA>
45.69

> <JCHEM_REFRACTIVITY>
87.71690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-nonylquinolin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-NONYL-4-HYDROXYQUINOLINE N-OXIDE

$$$$