
 Remoxipride

 45 46  0  0  0  0  0  0  0  0999 V2000
    5.9334   -2.0628   -2.3971 C   0  0  0  0  0
    5.1397   -1.1893   -1.4311 C   0  0  0  0  0
    5.5200    0.2278   -1.5084 N   0  0  0  0  0
    5.2220    0.8112   -2.8232 C   0  0  0  0  0
    5.1608    2.2954   -2.5362 C   0  0  0  0  0
    4.4019    2.3444   -1.2252 C   0  0  0  0  0
    4.8000    1.0526   -0.4950 C   0  0  0  0  0
    5.6829    1.3817    0.7292 C   0  0  0  0  0
    6.2045    0.1942    1.3766 N   0  0  0  0  0
    5.9523   -0.1704    2.6806 C   0  0  0  0  0
    5.1737    0.4717    3.3761 O   0  0  0  0  0
    6.6697   -1.4053    3.1944 C   0  0  0  0  0
    7.7973   -1.9472    2.5200 C   0  0  0  0  0
    8.4525   -3.0743    3.0365 C   0  0  0  0  0
    8.0124   -3.6707    4.2146 C   0  0  0  0  0
    6.9140   -3.1505    4.8926 C   0  0  0  0  0
    6.2176   -2.0409    4.3788 C   0  0  0  0  0
    5.1630   -1.5218    5.0880 O   0  0  0  0  0
    3.9839   -2.3239    5.0081 C   0  0  0  0  0
    6.4687   -3.9728    6.5499 Br  0  0  0  0  0
    8.2630   -1.3045    1.3981 O   0  0  0  0  0
    9.0496   -2.0544    0.4778 C   0  0  0  0  0
    5.7048   -3.1189   -2.2188 H   0  0  0  0  0
    7.0115   -1.9251   -2.2634 H   0  0  0  0  0
    5.6825   -1.8440   -3.4401 H   0  0  0  0  0
    5.3298   -1.5679   -0.4210 H   0  0  0  0  0
    4.0673   -1.3215   -1.6224 H   0  0  0  0  0
    4.2543    0.4687   -3.2119 H   0  0  0  0  0
    5.9998    0.5821   -3.5583 H   0  0  0  0  0
    6.1694    2.7074   -2.4091 H   0  0  0  0  0
    4.6573    2.8555   -3.3295 H   0  0  0  0  0
    4.6233    3.2594   -0.6671 H   0  0  0  0  0
    3.3246    2.3288   -1.4322 H   0  0  0  0  0
    3.8872    0.5501   -0.1486 H   0  0  0  0  0
    5.1188    1.9852    1.4472 H   0  0  0  0  0
    6.5561    1.9693    0.4198 H   0  0  0  0  0
    6.8986   -0.3226    0.8500 H   0  0  0  0  0
    9.3372   -3.4875    2.5651 H   0  0  0  0  0
    8.5545   -4.5265    4.6111 H   0  0  0  0  0
    3.6860   -2.6038    6.0246 H   0  0  0  0  0
    4.1010   -3.2351    4.4083 H   0  0  0  0  0
    3.1768   -1.7245    4.5777 H   0  0  0  0  0
    9.1465   -1.4578   -0.4348 H   0  0  0  0  0
    8.5588   -2.9960    0.2109 H   0  0  0  0  0
   10.0573   -2.2245    0.8696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  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 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
Remoxipride

>  <PubChem CID>
54477

>  <Formula>
C16H23BrN2O3

>  <Molecular Weight>
371.275000

>  <IUPAC Name>
3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,6-dimethoxybenzamide

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2OC)Br)OC

>  <Isomeric SMILES>
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC

>  <InChI Std. ID>
InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1

>  <InChI Key>
GUJRSXAPGDDABA-NSHDSACASA-N

