
 Clebopride

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.8604   -0.3093    3.6255 C   0  0  0  0  0
    4.3568   -0.5222    2.3107 O   0  0  0  0  0
    2.9973   -0.6388    2.1544 C   0  0  0  0  0
    2.0808   -0.2497    3.1444 C   0  0  0  0  0
    0.7012   -0.4165    2.9667 C   0  0  0  0  0
    0.2397   -0.8779    1.7235 C   0  0  0  0  0
    1.1334   -1.2428    0.7167 C   0  0  0  0  0
    2.5171   -1.1372    0.9242 C   0  0  0  0  0
    3.3975   -1.5590   -0.2157 C   0  0  0  0  0
    2.9409   -1.6502   -1.3502 O   0  0  0  0  0
    4.7088   -1.8392    0.0920 N   0  0  0  0  0
    5.7507   -2.0617   -0.9068 C   0  0  0  0  0
    7.1336   -1.8916   -0.2739 C   0  0  0  0  0
    7.4972   -3.0671    0.6375 C   0  0  0  0  0
    7.4446   -4.3406   -0.0953 N   0  0  0  0  0
    6.0912   -4.5626   -0.6397 C   0  0  0  0  0
    5.6513   -3.4354   -1.5729 C   0  0  0  0  0
    7.8099   -5.4839    0.7671 C   0  0  0  0  0
    9.2229   -5.4471    1.3139 C   0  0  0  0  0
    9.4513   -5.6146    2.6886 C   0  0  0  0  0
   10.7511   -5.6225    3.1982 C   0  0  0  0  0
   11.8375   -5.4671    2.3400 C   0  0  0  0  0
   11.6253   -5.3036    0.9720 C   0  0  0  0  0
   10.3259   -5.2974    0.4605 C   0  0  0  0  0
   -1.4556   -1.0453    1.4236 Cl  0  0  0  0  0
   -0.1759    0.0888    3.9443 N   0  0  0  0  0
    5.9435   -0.4630    3.5926 H   0  0  0  0  0
    4.4464   -1.0321    4.3366 H   0  0  0  0  0
    4.6766    0.7198    3.9491 H   0  0  0  0  0
    2.4205    0.2047    4.0690 H   0  0  0  0  0
    0.7532   -1.6125   -0.2342 H   0  0  0  0  0
    5.0015   -1.6122    1.0352 H   0  0  0  0  0
    5.6109   -1.2894   -1.6734 H   0  0  0  0  0
    7.1776   -0.9588    0.3015 H   0  0  0  0  0
    7.8864   -1.8086   -1.0690 H   0  0  0  0  0
    8.5086   -2.8811    1.0159 H   0  0  0  0  0
    6.8291   -3.0894    1.5086 H   0  0  0  0  0
    6.0794   -5.4967   -1.2152 H   0  0  0  0  0
    5.3591   -4.6751    0.1710 H   0  0  0  0  0
    6.2945   -3.4436   -2.4629 H   0  0  0  0  0
    4.6314   -3.6323   -1.9221 H   0  0  0  0  0
    7.7299   -6.4146    0.1890 H   0  0  0  0  0
    7.0949   -5.5707    1.5962 H   0  0  0  0  0
    8.6162   -5.7455    3.3725 H   0  0  0  0  0
   10.9157   -5.7555    4.2642 H   0  0  0  0  0
   12.8493   -5.4768    2.7363 H   0  0  0  0  0
   12.4722   -5.1841    0.3015 H   0  0  0  0  0
   10.1701   -5.1707   -0.6091 H   0  0  0  0  0
    0.1701    0.0375    4.8968 H   0  0  0  0  0
   -1.1216   -0.2811    3.8513 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 30  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 31  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 32  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
Clebopride

>  <PubChem CID>
2780

>  <Formula>
C20H24ClN3O2

>  <Molecular Weight>
373.881000

>  <IUPAC Name>
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N

>  <InChI Std. ID>
InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)

>  <InChI Key>
BVPWJMCABCPUQY-UHFFFAOYSA-N

