
 RACLOPRIDE

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.0040    0.5970   -2.5746 C   0  0  0  0  0
    0.9811    0.8819   -1.0771 C   0  0  0  0  0
    2.0921    1.7470   -0.6593 N   0  0  0  0  0
    1.9951    3.0930   -1.2412 C   0  0  0  0  0
    2.8664    3.9259   -0.3274 C   0  0  0  0  0
    2.5023    3.3990    1.0459 C   0  0  0  0  0
    2.1452    1.9222    0.8189 C   0  0  0  0  0
    3.2085    1.0108    1.4690 C   0  0  0  0  0
    2.9177   -0.4000    1.2934 N   0  0  0  0  0
    2.6841   -1.2566    2.3418 C   0  0  0  0  0
    2.6938   -0.8748    3.5088 O   0  0  0  0  0
    2.4375   -2.7002    2.0086 C   0  0  0  0  0
    1.6004   -3.4518    2.8584 C   0  0  0  0  0
    1.4624   -4.8329    2.6831 C   0  0  0  0  0
    2.1496   -5.4863    1.6699 C   0  0  0  0  0
    2.9539   -4.7524    0.7972 C   0  0  0  0  0
    3.0681   -3.3522    0.9229 C   0  0  0  0  0
    3.8566   -2.6116    0.0731 O   0  0  0  0  0
    3.4695   -2.6936   -1.3048 C   0  0  0  0  0
    3.8450   -5.6654   -0.3727 Cl  0  0  0  0  0
    0.4509   -5.7558    3.7350 Cl  0  0  0  0  0
    0.8747   -2.8340    3.8460 O   0  0  0  0  0
    0.2472   -0.1544   -2.8241 H   0  0  0  0  0
    1.9789    0.2087   -2.8903 H   0  0  0  0  0
    0.7833    1.4951   -3.1611 H   0  0  0  0  0
    1.0498   -0.0825   -0.5642 H   0  0  0  0  0
    0.0129    1.3179   -0.8025 H   0  0  0  0  0
    0.9652    3.4726   -1.2206 H   0  0  0  0  0
    2.3628    3.1220   -2.2714 H   0  0  0  0  0
    3.9280    3.7462   -0.5342 H   0  0  0  0  0
    2.6731    4.9978   -0.4249 H   0  0  0  0  0
    3.3138    3.5579    1.7637 H   0  0  0  0  0
    1.6187    3.9350    1.4156 H   0  0  0  0  0
    1.1690    1.7244    1.2807 H   0  0  0  0  0
    3.2905    1.2450    2.5362 H   0  0  0  0  0
    4.1939    1.1869    1.0197 H   0  0  0  0  0
    3.0411   -0.7723    0.3639 H   0  0  0  0  0
    2.0664   -6.5653    1.5630 H   0  0  0  0  0
    3.4550   -1.6788   -1.7114 H   0  0  0  0  0
    2.4755   -3.1286   -1.4546 H   0  0  0  0  0
    4.2235   -3.2594   -1.8609 H   0  0  0  0  0
    0.4656   -3.5148    4.4107 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 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 38  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 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
RACLOPRIDE

>  <PubChem CID>
3033769

>  <Formula>
C15H20Cl2N2O3

>  <Molecular Weight>
347.236000

>  <IUPAC Name>
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

>  <InChI Key>
WAOQONBSWFLFPE-VIFPVBQESA-N

