Mrv1909 03072017242D          

 55 60  0  0  1  0            999 V2000
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    1.5473    1.8687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5473    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397    0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000531

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12

> <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-VMJVVOMYSA-N

> <FORMULA>
C40H50N4O8S

> <MOLECULAR_WEIGHT>
746.912

> <EXACT_MASS>
746.334935286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941448282126641

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96882533167427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((R)-[(1S,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>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691276

> <JCHEM_PKA_STRONGEST_BASIC>
9.0455475118293

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000531

> <NAME>
Quinine sulfate

> <DRUG_DRUGBANK_ID>
DB00468

> <DRUG_NAME>
Quinine

> <CAS_NUMBER>
804-63-7

> <UNII>
M4XCR57IWG

$$$$