11517307
  -OEChem-06212319053D

 53 56  0     0  0  0  0  0  0999 V2000
    1.2254    0.0608    2.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   -0.4699   -1.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.4112    0.1714 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4546    0.1522    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    0.1710   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -1.0137    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    1.4643    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    0.3209   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -0.8645    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    1.6231    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.0001    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    0.5632   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    1.1804    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3390    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -0.6236   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    0.9937   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -1.5821    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.3656    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -2.2298   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    2.0639   -1.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -2.7966    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242    3.4358    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -3.4443   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    3.2851   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -3.7277   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -0.5952   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    1.0849   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.9331    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -2.0565    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    2.3521    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.5292    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    1.2146   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -0.5749   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -1.7277    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -0.8022    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.6704    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    2.5198    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    0.6343    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    1.5040   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.7102   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -1.5788   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    0.3684    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    0.0750   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -0.8707    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.5089    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -2.1422   -0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8563   -0.4094   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    1.9494   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -3.0176    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    4.3848    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -4.1681   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    4.1185   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -4.6725   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 42  1  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DBMET03678

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC[N+]12CCC(CC1)(CC2)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO2/c24-18-17-23-14-11-21(12-15-23,13-16-23)22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,24-25H,11-18H2/q+1

> <INCHI_KEY>
PSBRYSHOOSHIOJ-UHFFFAOYSA-N

> <FORMULA>
C22H28NO2

> <MOLECULAR_WEIGHT>
338.47

> <EXACT_MASS>
338.211455566

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000719692679827

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88657592785257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxydiphenylmethyl)-1-(2-hydroxyethyl)-1-azabicyclo[2.2.2]octan-1-ium

> <JCHEM_LOGP>
-1.6853784414717452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
112.38880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxydiphenylmethyl)-1-(2-hydroxyethyl)-1-azabicyclo[2.2.2]octan-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$