Mrv1909 11111921512D          

 21 22  0  0  0  0            999 V2000
   -4.6513    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.8233    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5023    1.6512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.6512    0.0000 O   0  0  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 19  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2  19   1  20  -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>
LMBFBUICIQJLPK-UHFFFAOYSA-N

> <FORMULA>
C18H25NO2

> <MOLECULAR_WEIGHT>
287.3966

> <EXACT_MASS>
287.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.7232221802913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.723940417000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.596152527270938

> <JCHEM_PKA_STRONGEST_BASIC>
3.4906864323877946

> <JCHEM_POLAR_SURFACE_AREA>
47.17

> <JCHEM_REFRACTIVITY>
87.19690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Nonyl-4-quinolinol 1-oxide

$$$$