
 QUININE ACID SULFATE

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.8246    3.7405    1.8508 C   0  0  0  0  0
    3.1485    5.0853    1.5161 O   0  0  0  0  0
    4.3129    5.2908    0.8304 C   0  0  0  0  0
    5.2283    4.3085    0.4487 C   0  0  0  0  0
    6.4108    4.6233   -0.2766 C   0  0  0  0  0
    7.3752    3.6656   -0.7156 C   0  0  0  0  0
    8.5370    4.1367   -1.3423 C   0  0  0  0  0
    8.6744    5.4902   -1.5760 C   0  0  0  0  0
    7.7548    6.4067   -1.2278 N   0  0  0  0  0
    6.6602    5.9843   -0.5791 C   0  0  0  0  0
    5.7412    6.9457   -0.1882 C   0  0  0  0  0
    4.5765    6.6140    0.5049 C   0  0  0  0  0
    7.1932    2.1740   -0.4859 C   0  0  0  0  0
    7.6776    1.2126   -1.6234 C   0  0  0  0  0
    6.9149    1.4190   -2.9522 C   0  0  0  0  0
    6.2606    0.0931   -3.3838 C   0  0  0  0  0
    7.3865   -0.9385   -3.5767 C   0  0  0  0  0
    8.2178   -1.0450   -2.2881 C   0  0  0  0  0
    7.6335   -0.2311   -1.1918 N   0  0  0  0  0
    6.2297   -0.6904   -1.0013 C   0  0  0  0  0
    5.3361   -0.3481   -2.2227 C   0  0  0  0  0
    4.4289   -1.4887   -2.6173 C   0  0  0  0  0
    3.1632   -1.3206   -3.0257 C   0  0  0  0  0
    7.8840    1.8388    0.7214 O   0  0  0  0  0
   -0.0396   -1.0595    1.7834 O   0  0  0  0  0
    1.2699   -1.1964    0.8611 S   0  0  0  0  0
    2.2615   -0.2950    1.3934 O   0  0  0  0  0
    1.5142   -2.5911    0.6006 O   0  0  0  0  0
    0.7464   -0.5707   -0.5224 O   0  0  0  0  0
    3.5706    3.3113    2.5277 H   0  0  0  0  0
    2.7052    3.1277    0.9509 H   0  0  0  0  0
    1.8647    3.7492    2.3760 H   0  0  0  0  0
    5.0430    3.2812    0.7370 H   0  0  0  0  0
    9.3419    3.4745   -1.6387 H   0  0  0  0  0
    9.5599    5.8863   -2.0649 H   0  0  0  0  0
    5.9402    7.9888   -0.4238 H   0  0  0  0  0
    3.8821    7.3968    0.7980 H   0  0  0  0  0
    6.1356    1.9565   -0.3249 H   0  0  0  0  0
    8.7402    1.4249   -1.7954 H   0  0  0  0  0
    7.6137    1.7528   -3.7295 H   0  0  0  0  0
    6.1453    2.1941   -2.8602 H   0  0  0  0  0
    5.6996    0.2330   -4.3145 H   0  0  0  0  0
    8.0325   -0.6352   -4.4094 H   0  0  0  0  0
    6.9695   -1.9180   -3.8370 H   0  0  0  0  0
    8.2917   -2.0939   -1.9750 H   0  0  0  0  0
    9.2505   -0.7265   -2.4794 H   0  0  0  0  0
    6.2367   -1.7687   -0.7920 H   0  0  0  0  0
    5.8092   -0.2385   -0.0951 H   0  0  0  0  0
    4.7059    0.5090   -1.9441 H   0  0  0  0  0
    4.8376   -2.4972   -2.5845 H   0  0  0  0  0
    2.7190   -0.3324   -3.1063 H   0  0  0  0  0
    2.5617   -2.1740   -3.3234 H   0  0  0  0  0
    8.0184    0.8705    0.6687 H   0  0  0  0  0
   -0.1851   -0.1085    1.9590 H   0  0  0  0  0
    0.8394   -1.2770   -1.1973 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
QUININE ACID SULFATE

>  <PubChem CID>
11069

>  <Formula>
C20H26N2O6S

>  <Molecular Weight>
422.496000

>  <IUPAC Name>
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;sulfuric acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
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)

>  <InChI Key>
AKYHKWQPZHDOBW-UHFFFAOYSA-N

