
 (S)-zacopride

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.3457    0.0544    2.7166 C   0  0  0  0  0
    6.1658    0.2683    1.3173 O   0  0  0  0  0
    5.9455    1.5672    0.9277 C   0  0  0  0  0
    5.2924    2.4953    1.7565 C   0  0  0  0  0
    5.0976    3.8244    1.3565 C   0  0  0  0  0
    5.4986    4.1935    0.0630 C   0  0  0  0  0
    6.1262    3.2796   -0.7815 C   0  0  0  0  0
    6.3398    1.9541   -0.3676 C   0  0  0  0  0
    6.9382    1.0360   -1.3911 C   0  0  0  0  0
    7.4193    1.4955   -2.4216 O   0  0  0  0  0
    6.8654   -0.3150   -1.1464 N   0  0  0  0  0
    7.2422   -1.3155   -2.1359 C   0  0  0  0  0
    6.6741   -2.7192   -1.7868 C   0  0  0  0  0
    7.7375   -3.7480   -1.6683 N   0  0  0  0  0
    8.4468   -3.8437   -2.9638 C   0  0  0  0  0
    9.0247   -2.4884   -3.4045 C   0  0  0  0  0
    8.7740   -1.4400   -2.3057 C   0  0  0  0  0
    9.3862   -1.9878   -1.0061 C   0  0  0  0  0
    8.6983   -3.3096   -0.6320 C   0  0  0  0  0
    5.2329    5.8027   -0.5141 Cl  0  0  0  0  0
    4.3105    4.6705    2.1576 N   0  0  0  0  0
    6.8384   -0.9142    2.8434 H   0  0  0  0  0
    5.3773    0.0071    3.2238 H   0  0  0  0  0
    6.9904    0.8168    3.1675 H   0  0  0  0  0
    4.8961    2.1892    2.7205 H   0  0  0  0  0
    6.4263    3.5922   -1.7802 H   0  0  0  0  0
    6.4986   -0.6153   -0.2492 H   0  0  0  0  0
    6.8098   -0.9906   -3.0913 H   0  0  0  0  0
    5.9638   -3.0272   -2.5654 H   0  0  0  0  0
    6.0908   -2.6972   -0.8577 H   0  0  0  0  0
    7.7630   -4.2256   -3.7322 H   0  0  0  0  0
    9.2501   -4.5878   -2.8905 H   0  0  0  0  0
   10.0997   -2.5866   -3.5967 H   0  0  0  0  0
    8.5558   -2.1685   -4.3431 H   0  0  0  0  0
    9.2345   -0.4839   -2.5752 H   0  0  0  0  0
   10.4611   -2.1551   -1.1457 H   0  0  0  0  0
    9.2775   -1.2631   -0.1915 H   0  0  0  0  0
    9.4528   -4.0902   -0.4733 H   0  0  0  0  0
    8.1807   -3.2026    0.3296 H   0  0  0  0  0
    4.3850    4.5084    3.1563 H   0  0  0  0  0
    4.4130    5.6541    1.9097 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
(S)-zacopride

>  <PubChem CID>
6604914

>  <Formula>
C15H20ClN3O2

>  <Molecular Weight>
309.794000

>  <IUPAC Name>
4-amino-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-2-methoxybenzamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)N[C@@H]2CN3CCC2CC3)Cl)N

>  <InChI Std. ID>
InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1

>  <InChI Key>
FEROPKNOYKURCJ-CYBMUJFWSA-N

