16211283
 OpenBabel05082101102D

 56 56  0  0  1  0  0  0  0  0999 V2000
    0.0000    6.4832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   10.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305   12.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055    5.3703    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2479    0.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6716    5.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1140    4.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0799    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0608    5.3183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0422    7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6382    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1761    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    3.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0005    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7666    5.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4077    6.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982    4.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9136    3.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6755    3.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0699    5.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5962    7.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    7.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3593    3.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1961    4.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6221    6.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479    4.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1082    6.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6589    4.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3492    5.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    2.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    2.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674   10.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   10.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674   13.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   13.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    6.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  2 41  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  6  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  6  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15  2  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  6  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16211283

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
457

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFgCgAzRnRACCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O2.ClH.2H2O/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;1H;2*1H2/t13-,14-,19-,20+;;;/m0.../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MPQKYZPYCSTMEI-FLZPLBAKSA-N

>  <PUBCHEM_EXACT_MASS>
396.181585

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H29ClN2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
396.9

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

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

>  <PUBCHEM_CACTVS_TPSA>
47.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.181585

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  16  5
17  19  8
17  20  8
19  21  8
19  22  8
15  2  5
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
7  21  8
7  23  8
8  28  5
9  29  6

$$$$
