Mrv1572004191602012D          

 33 35  0  0  1  0            999 V2000
   -3.5311   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877   -1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1846    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0412    0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1846   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877    0.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -2.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 13  3  1  1  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 19 20  1  6  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  1  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
 13 30  1  6  0  0  0
 14 31  1  6  0  0  0
 19 32  1  1  0  0  0
 20 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM007387

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.[H][C@@](O)(C1=C2C=C(OC)C=CC2=NC=C1)[C@]1([H])C[C@]2([H])CCN1C[C@]2([H])C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14-,19-,20+;/m0./s1

> <INCHI_KEY>
AKYHKWQPZHDOBW-DSXUQNDKSA-N

> <FORMULA>
C20H26N2O6S

> <MOLECULAR_WEIGHT>
422.5

> <EXACT_MASS>
422.151157739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05631780212653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol; sulfuric acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691277

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.69359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinine; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
QUININE BISULFATE

> <CAS>
549-56-4

> <SYNONYMS>
QUININE SULFATE

$$$$