Mrv1909 03072017242D          

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M  END
> <DATABASE_ID>
DBSALT002254

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.OP(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.[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/3C20H24N2O2.2H3O4P/c3*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;2*1-5(2,3)4/h3*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H3,1,2,3,4)/t3*13-,14-,19-,20+;;/m000../s1

> <INCHI_KEY>
JGWCVXDJEMKYEA-INGJVHGESA-N

> <FORMULA>
C60H78N6O14P2

> <MOLECULAR_WEIGHT>
1169.26

> <EXACT_MASS>
1168.505125212

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941448282126641

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96882533167427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris((R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol); bis(phosphoric 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>
12

> <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>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002254

> <NAME>
Quinine phosphate

> <DRUG_DRUGBANK_ID>
DB00468

> <DRUG_NAME>
Quinine

> <CAS_NUMBER>
549-60-0

> <UNII>
0E9UD56A3I

$$$$