
 Eticlopride

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.7376    6.2198   -0.2180 C   0  0  0  0  0
    1.6985    5.1081    0.8204 C   0  0  0  0  0
    2.4762    3.8962    0.3653 C   0  0  0  0  0
    1.8164    2.9092   -0.3853 C   0  0  0  0  0
    2.5022    1.7848   -0.8410 C   0  0  0  0  0
    3.8641    1.6346   -0.5642 C   0  0  0  0  0
    4.5610    2.6500    0.1184 C   0  0  0  0  0
    3.8503    3.7536    0.6194 C   0  0  0  0  0
    4.4648    4.7388    1.3503 O   0  0  0  0  0
    6.0439    2.6015    0.2796 C   0  0  0  0  0
    6.5673    3.1041    1.2654 O   0  0  0  0  0
    6.7184    1.9974   -0.7544 N   0  0  0  0  0
    8.0796    1.5009   -0.6491 C   0  0  0  0  0
    8.5632    1.0094   -2.0283 C   0  0  0  0  0
    9.2569    2.1136   -2.8161 C   0  0  0  0  0
    9.9656    1.3275   -3.8960 C   0  0  0  0  0
   10.4085    0.0562   -3.1855 C   0  0  0  0  0
    9.5631   -0.0807   -1.9833 N   0  0  0  0  0
    8.9032   -1.3938   -1.9037 C   0  0  0  0  0
    9.8819   -2.5427   -1.6921 C   0  0  0  0  0
    4.5178    0.5166   -1.0358 O   0  0  0  0  0
    4.6170   -0.4706   -0.0017 C   0  0  0  0  0
    1.6361    0.6070   -1.7599 Cl  0  0  0  0  0
    1.1415    7.0737    0.1186 H   0  0  0  0  0
    1.3322    5.8822   -1.1783 H   0  0  0  0  0
    2.7619    6.5665   -0.3910 H   0  0  0  0  0
    0.6560    4.8216    1.0081 H   0  0  0  0  0
    2.0823    5.4724    1.7799 H   0  0  0  0  0
    0.7590    3.0223   -0.6171 H   0  0  0  0  0
    5.3710    4.4354    1.5856 H   0  0  0  0  0
    6.1352    1.5357   -1.4456 H   0  0  0  0  0
    8.0430    0.6776    0.0732 H   0  0  0  0  0
    8.7220    2.2796   -0.2236 H   0  0  0  0  0
    7.7026    0.6723   -2.6260 H   0  0  0  0  0
    9.9872    2.6534   -2.2013 H   0  0  0  0  0
    8.5501    2.8379   -3.2329 H   0  0  0  0  0
    9.2564    1.0774   -4.6953 H   0  0  0  0  0
   10.7998    1.8790   -4.3379 H   0  0  0  0  0
   10.3528   -0.7923   -3.8762 H   0  0  0  0  0
   11.4505    0.1531   -2.8608 H   0  0  0  0  0
    8.3066   -1.5873   -2.8049 H   0  0  0  0  0
    8.2066   -1.4009   -1.0565 H   0  0  0  0  0
   10.5667   -2.6603   -2.5372 H   0  0  0  0  0
    9.3296   -3.4827   -1.5849 H   0  0  0  0  0
   10.4740   -2.3948   -0.7837 H   0  0  0  0  0
    3.6378   -0.7028    0.4302 H   0  0  0  0  0
    5.3100   -0.1497    0.7832 H   0  0  0  0  0
    5.0184   -1.3835   -0.4517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 30  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
Eticlopride

>  <PubChem CID>
57267

>  <Formula>
C17H25ClN2O3

>  <Molecular Weight>
340.848000

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

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC(=C(C(=C1O)C(=O)NCC2CCCN2CC)OC)Cl

>  <Isomeric SMILES>
CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl

>  <InChI Std. ID>
InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1

>  <InChI Key>
AADCDMQTJNYOSS-LBPRGKRZSA-N

