91503
  -OEChem-09202115513D

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    2.8902   -2.5063   -0.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083    0.1083    0.1111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2752    1.3492   -0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8291   -1.1136    0.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0992   -0.6064    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8661   -1.1185   -1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    2.4971    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.8430    1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6677   -1.3942    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    3.7268   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -0.5771    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -2.7516    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -1.1852   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    0.8050    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -3.2556   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341   -0.3772   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    1.5890    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    0.9968   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    3.6664   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15300

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LJOQGZACKSYWCH-LHHVKLHASA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1

> <INCHI_KEY>
LJOQGZACKSYWCH-LHHVKLHASA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0000899131156307

> <JCHEM_AVERAGE_POLARIZABILITY>
36.670048240233925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.817451937000001

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892120589819113

> <JCHEM_PKA_STRONGEST_BASIC>
9.176454721982072

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
94.6495

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-hydroquinidine

> <JCHEM_VEBER_RULE>
0

$$$$