94175
 OpenBabel05082101102D

 48 51  0  0  1  0  0  0  0  0999 V2000
    5.5320    0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    1.4507    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -3.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    1.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    0.2350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2300   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2110    1.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1923    3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1507    1.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5578    2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484    0.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637   -0.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -0.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    2.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463    3.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980    3.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462    0.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320    3.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    2.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583    2.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8091    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4993    1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.6104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -3.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  1  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12  1  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94175

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
457

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFgCgAzRnRACCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(R)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(R)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol

>  <PUBCHEM_IUPAC_INCHI>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
LOUPRKONTZGTKE-AFHBHXEDSA-N

>  <PUBCHEM_XLOGP3>
2.9

>  <PUBCHEM_EXACT_MASS>
324.183778

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
324.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O

>  <PUBCHEM_CACTVS_TPSA>
45.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.183778

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
12  1  5
14  16  8
14  17  8
16  18  8
16  19  8
17  20  8
18  21  8
19  22  8
21  23  8
22  23  8
4  18  8
4  20  8
5  25  5
6  26  5
8  13  5

$$$$
