Mrv0541 02241220532D          

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M  END
> <DATABASE_ID>
CHEM024284

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.COC1=CC=C2N=CC=C([C@@H](O)[C@@H]3CC4CCN3C[C@@H]4C=C)C2=C1.COC1=CC=C2N=CC=C([C@@H](O)[C@@H]3CC4CCN3C[C@@H]4C=C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C20H24N2O2.H2O4S/c2*1-3-13-12-22-9-7-14(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/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t2*13-,14?,19-,20+;/m00./s1

> <INCHI_KEY>
RONWGALEIBILOG-PLYVKUMQSA-N

> <FORMULA>
C40H50N4O8S

> <MOLECULAR_WEIGHT>
746.912

> <EXACT_MASS>
746.334935286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.076247497105776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.513463950666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <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>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis(quinine); sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Quinine sulfate

> <CAS>
804-63-7

$$$$