65600
  -OEChem-10061700283D

 45 48  0     1  0  0  0  0  0999 V2000
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    3.2992    1.1654   -0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -1.0617    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    0.1530    0.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8618    1.4359    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -1.0482   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.8718    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.2643   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.4887    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.0160   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    1.2485   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -1.2804   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.7807    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -1.8400   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    1.7583   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -1.8177    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    2.8981    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -3.0156   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    2.8758   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -2.9933    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720    3.4457    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -3.5923    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.0251    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.2027    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    1.9630   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    2.1653    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -1.2580   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -1.8742   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -1.6785    1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -0.9204    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.0547   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497    0.7742   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.1338    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442    0.3527    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.8921   -2.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(C1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2

> <INCHI_KEY>
PZMAHNDJABQWGS-UHFFFAOYSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.41

> <EXACT_MASS>
293.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20692961738691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-azabicyclo[2.2.2]octan-3-yl}diphenylmethanol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.117635160333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.174499274279135

> <JCHEM_PKA_STRONGEST_BASIC>
9.003065729454859

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
90.2346

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol

> <JCHEM_VEBER_RULE>
1

$$$$