Mrv0541 02241221372D          

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M  END
> <DATABASE_ID>
FDB019895

> <DATABASE_NAME>
foodb

> <SMILES>
O.O.O.O.O.O.O.OS(O)(=O)=O.OS(O)(=O)=O.COC1=CC=C2N=CC=C([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2.2H2O4S.7H2O/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;2*1-5(2,3)4;;;;;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H2,1,2,3,4);7*1H2/t13-,14-,19-,20+;;;;;;;;;/m0........./s1

> <INCHI_KEY>
QRINDWCWGOHSTN-FTCXZRKKSA-N

> <FORMULA>
C20H42N2O17S2

> <MOLECULAR_WEIGHT>
646.681

> <EXACT_MASS>
646.192489308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.97350332224566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.513463950666668

> <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>
94.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
quinine bis(sulfuric acid) heptahydrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019895

> <GENERIC_NAME>
Quinine bisulfate

$$$$