908
  Mrv0541 02231215052D          

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    9.0964    1.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -1.6060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    2.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -1.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4696    0.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6727    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302   -2.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3523   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2334   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3836    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00908

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCN(C[C@@H]1C=C)[C@]([H])(C2)[C@@H](O)C1=C2C=C(OC)C=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/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/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1

> <INCHI_KEY>
LOUPRKONTZGTKE-LHHVKLHASA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.4168

> <EXACT_MASS>
324.183778022

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9941448282126641

> <JCHEM_AVERAGE_POLARIZABILITY>
35.637860532780316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.513463950666668

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892048067691276

> <JCHEM_PKA_STRONGEST_BASIC>
9.045547511829296

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.6936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00908

> <SECONDARY_ACCESSION_NUMBERS>
APRD00136

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Quinidine

> <SYNONYMS>
(+)-quinidine; (8R,9S)-Quinidine; (R)-(6-Methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol; (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol; (S)-(6-Methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol; 6-methoxy-α-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol; beta-Quinine; Chinidin; Chinidinum; CIN-QUIN; Conchinin; Conquinine; Pitayine; Quinidina; α-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol; β-quinine

> <PRODUCTS>
Apo Quinidine Tab 200mg; Apo-quin-G Tab 325mg; Cardioquin Tablets; Novo-quinidin 200mg; Nuedexta; Quinate Tab 325mg; Quinidex Extentabs Srt 300mg; Quinidine 200 Tab; Quinidine Gluconate; Quinidine Gluconate for Inj 80mg/ml USP; Quinidine Sulfate; Quinidine Sulfate 200mg; Quinidine Sulfate Injection 190mg/ml; Quinidine Sulfate Tab 200mg; Quinidine gluconate

> <INTERNATIONAL_BRANDS>
Cardioquin; Kinidin; Quin-Release; Quinaglute; Quinalan; Quinicardine; Quinidex

> <SALTS>
Quinidine gluconate; Quinidine hydrochloride; Quinidine polygalacturonate; Quinidine sulfate

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