Mrv1909 12231921112D          

 19 20  0  0  0  0            999 V2000
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.8250    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   3   1   8  -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>
NZPACTGCRWDXCJ-UHFFFAOYSA-N

> <FORMULA>
C16H21NO2

> <MOLECULAR_WEIGHT>
259.3434

> <EXACT_MASS>
259.157228921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.30195848665788394

> <JCHEM_AVERAGE_POLARIZABILITY>
30.492750301285003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.8348030869999996

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.596152527275848

> <JCHEM_PKA_STRONGEST_BASIC>
3.4906864323983307

> <JCHEM_POLAR_SURFACE_AREA>
47.17

> <JCHEM_REFRACTIVITY>
77.9949

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darolutamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07918

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-heptyl-4-hydroxyquinoline N-oxide

> <SYNONYMS>
2-(n-heptyl)-4-hydroxyquinoline N-oxide; 2-heptyl-4-hydroxyquinoline N-oxide; 2-heptyl-4-hydroxyquinoline-N-oxide; 2-heptyl-4-quinolinol 1-oxide; HOQNO; HQNO

$$$$