Mrv0541 02241214302D          

 22 25  0  0  0  0            999 V2000
    2.3104   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002116

> <DATABASE_NAME>
foodb

> <SMILES>
OC(C1CC2CCN1CC2C=C)C1=CC=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2

> <INCHI_KEY>
KMPWYEUPVWOPIM-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O

> <MOLECULAR_WEIGHT>
294.3908

> <EXACT_MASS>
294.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10427189095202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.6711352163333344

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.877315843243736

> <JCHEM_PKA_STRONGEST_BASIC>
9.146374717755835

> <JCHEM_POLAR_SURFACE_AREA>
36.36

> <JCHEM_REFRACTIVITY>
88.2304

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinchonidine sulfate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB002116

> <GENERIC_NAME>
Cinchonidine

$$$$