
 (-)-Scopolamine methyl bromide

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    3.1647    0.0786   -0.0405 N   0  0  0  0  0
    3.7754    1.2706   -0.8048 C   0  0  0  0  0
    3.1971    1.3858   -2.2238 C   0  0  0  0  0
    3.0549    0.0503   -2.9923 C   0  0  0  0  0
    3.3068   -1.2547   -2.2049 C   0  0  0  0  0
    3.8736   -1.0688   -0.7904 C   0  0  0  0  0
    5.3268   -0.5938   -0.8709 C   0  0  0  0  0
    5.2632    0.9180   -0.8781 C   0  0  0  0  0
    5.7609    0.1772   -1.9908 O   0  0  0  0  0
    3.9679    0.0537   -4.1235 O   0  0  0  0  0
    3.5765    0.7505   -5.2276 C   0  0  0  0  0
    2.5109    1.3449   -5.3380 O   0  0  0  0  0
    4.6683    0.7914   -6.2763 C   0  0  0  0  0
    5.7877    1.7039   -5.7562 C   0  0  0  0  0
    6.7152    2.0397   -6.7876 O   0  0  0  0  0
    5.1139   -0.5908   -6.7373 C   0  0  0  0  0
    4.4939   -1.1664   -7.8596 C   0  0  0  0  0
    4.8897   -2.4188   -8.3326 C   0  0  0  0  0
    5.9058   -3.1183   -7.6880 C   0  0  0  0  0
    6.5159   -2.5724   -6.5615 C   0  0  0  0  0
    6.1180   -1.3217   -6.0833 C   0  0  0  0  0
    3.5822    0.1034    1.4651 C   0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    0.6011   -0.0115   -1.6567 H   0  0  0  0  0
    0.6775    1.4372    0.8578 H   0  0  0  0  0
    0.7825   -1.4601    0.8522 H   0  0  0  0  0
    3.6104    2.1810   -0.2176 H   0  0  0  0  0
    2.2101    1.8600   -2.1677 H   0  0  0  0  0
    3.8136    2.0919   -2.7955 H   0  0  0  0  0
    2.0417   -0.0177   -3.4082 H   0  0  0  0  0
    3.9744   -1.9162   -2.7736 H   0  0  0  0  0
    2.3616   -1.8069   -2.1353 H   0  0  0  0  0
    3.7858   -1.9810   -0.1896 H   0  0  0  0  0
    6.0352   -1.1011   -0.2368 H   0  0  0  0  0
    5.9253    1.4883   -0.2474 H   0  0  0  0  0
    4.2417    1.2937   -7.1565 H   0  0  0  0  0
    6.3423    1.2677   -4.9193 H   0  0  0  0  0
    5.3648    2.6471   -5.3912 H   0  0  0  0  0
    7.0685    1.2063   -7.1483 H   0  0  0  0  0
    3.6978   -0.6383   -8.3826 H   0  0  0  0  0
    4.4047   -2.8467   -9.2068 H   0  0  0  0  0
    6.2173   -4.0910   -8.0597 H   0  0  0  0  0
    7.3022   -3.1233   -6.0517 H   0  0  0  0  0
    6.6036   -0.9357   -5.1899 H   0  0  0  0  0
    4.6714    0.1441    1.5413 H   0  0  0  0  0
    3.2196   -0.8148    1.9378 H   0  0  0  0  0
    3.1521    0.9972    1.9274 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  CHG  2   2   1  24  -1
M  END

>  <Chemical Name>
(-)-Scopolamine methyl bromide

>  <PubChem CID>
16757702

>  <Formula>
C18H24BrNO4

>  <Molecular Weight>
398.297000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]

>  <Isomeric SMILES>
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]

>  <InChI Std. ID>
InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1

>  <InChI Key>
CXYRUNPLKGGUJF-UHFFFAOYSA-M

