121515
  -OEChem-10061700293D

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    3.4789    1.4865    0.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0451    0.7304   -0.6606 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953   -0.2825    0.7006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7480    0.5119    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.0226   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    2.4658    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    1.6786   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -0.2090   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -0.3087    1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7953   -0.8495   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2809   -3.2262   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4215    1.2519   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.4146   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    3.0032   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663    2.0282    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4608   -0.1755    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.0845    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    0.2951   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -1.1054   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    3.2029   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    3.0200    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    1.9112   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    2.0246   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -1.0016    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.3552    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    0.7189    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -1.5319   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -0.0915   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789   -1.4337   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13718

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1

> <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-WZBLMQSHSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78555002447077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-[(1S,2S,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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.892120589819111

> <JCHEM_PKA_STRONGEST_BASIC>
9.176454721982065

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

> <JCHEM_VEBER_RULE>
0

$$$$