11949689
 OpenBabel05082101102D

 55 57  0  0  1  0  0  0  0  0999 V2000
    5.5187    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    8.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    6.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4938    9.3738    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.9362    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8022    8.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7682    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491    9.3218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7304   11.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   10.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    7.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6888    9.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4548    9.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    6.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    6.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    5.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    6.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    5.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    4.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    6.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    6.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   10.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865    8.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018    7.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    7.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7581    9.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   11.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361   11.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476    7.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   11.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   10.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    8.2782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965   10.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    8.7782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    8.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0375    9.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    6.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    7.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    4.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    4.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    4.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    6.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    5.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 43  1  0  0  0  0
  3 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  6  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  6  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17  2  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  6  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 44  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11949689

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
538

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFoCgAzRnRDCCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

>  <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

>  <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

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

>  <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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O2.H2O4S/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;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14-,19-,20+;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
AKYHKWQPZHDOBW-DSXUQNDKSA-N

>  <PUBCHEM_EXACT_MASS>
422.151158

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O6S

>  <PUBCHEM_MOLECULAR_WEIGHT>
422.5

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

>  <PUBCHEM_CACTVS_TPSA>
129

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.151158

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  30  5
11  31  6
13  18  5
19  21  8
19  22  8
17  2  5
21  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8
9  23  8
9  25  8

$$$$
