16211610
 OpenBabel05082101102D

109112  0  0  1  0  0  0  0  0999 V2000
    1.4030   10.3415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   14.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    4.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022   12.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   11.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    9.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6149   20.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9608   10.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5900   15.4255    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.5900    5.3703    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.0323   10.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    0.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560   15.9255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4560    5.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8984   14.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8984    4.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8453   15.3735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8453    5.3183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8643   13.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8643    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   17.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226   14.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605   16.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323   13.7098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0323    3.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7849   15.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849    5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323   12.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5510   15.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5510    5.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   12.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   12.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   11.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   12.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   11.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724   10.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663   12.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663   11.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   12.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   16.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921    6.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826   14.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    4.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543   15.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8543    5.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6980   13.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599   13.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6980    3.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    3.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806   17.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5323   17.8202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806    7.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5323    7.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1437   13.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9805   14.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1437    3.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9805    4.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663   17.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   16.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065    6.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4954   13.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323    4.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8926   16.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8926    6.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   14.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    4.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4433   14.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1336   15.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4433    4.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1336    5.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4353   12.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4353    2.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   13.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    3.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4353   10.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2796   10.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   10.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   12.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   11.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   11.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    2.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    1.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    1.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   10.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1518   20.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779   20.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
16211610

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
538

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAAAAAAA8eLFiwAAAAACx/gAAHgAACAAADTzhngY+xvMIFoCgAzRnRDCCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

>  <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;sulfuric acid;dihydrate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZHNFLHYOFXQIOW-LPYZJUEESA-N

>  <PUBCHEM_EXACT_MASS>
782.356065

>  <PUBCHEM_MOLECULAR_FORMULA>
C40H54N4O10S

>  <PUBCHEM_MOLECULAR_WEIGHT>
782.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.OS(=O)(=O)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.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O

>  <PUBCHEM_CACTVS_TPSA>
176

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
782.356065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
55

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <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>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  42  8
14  46  8
15  43  8
15  47  8
16  56  5
17  57  5
18  58  6
19  59  6
30  2  5
20  32  5
21  33  5
31  3  5
34  38  8
34  40  8
35  39  8
35  41  8
38  42  8
38  44  8
39  43  8
39  45  8
40  46  8
41  47  8
42  48  8
43  49  8
44  50  8
45  51  8
48  52  8
49  53  8
50  52  8
51  53  8

$$$$
