
 o-Desmethyl metoclopramide

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.1499   -2.0635    0.5972 C   0  0  0  0  0
    3.7122   -0.8441    1.3192 C   0  0  0  0  0
    4.2490    0.2077    0.4335 N   0  0  0  0  0
    3.2895    0.6883   -0.5706 C   0  0  0  0  0
    2.0128    1.3313   -0.0385 C   0  0  0  0  0
    4.8350    1.2861    1.2712 C   0  0  0  0  0
    5.4897    2.4692    0.5299 C   0  0  0  0  0
    6.5713    2.0607   -0.3429 N   0  0  0  0  0
    7.8925    2.3027   -0.0646 C   0  0  0  0  0
    8.2660    2.8918    0.9455 O   0  0  0  0  0
    8.9027    1.8083   -1.0509 C   0  0  0  0  0
   10.2370    1.7608   -0.6173 C   0  0  0  0  0
   11.2445    1.3118   -1.4713 C   0  0  0  0  0
   10.9603    0.9467   -2.7992 C   0  0  0  0  0
    9.6239    0.9549   -3.2161 C   0  0  0  0  0
    8.6064    1.3937   -2.3582 C   0  0  0  0  0
    7.3167    1.4033   -2.8230 O   0  0  0  0  0
   11.9339    0.3700   -3.6347 N   0  0  0  0  0
   12.8658    1.2465   -0.8714 Cl  0  0  0  0  0
    2.9017   -2.8449    1.3253 H   0  0  0  0  0
    3.8783   -2.4809   -0.1069 H   0  0  0  0  0
    2.2298   -1.8282    0.0519 H   0  0  0  0  0
    4.5251   -1.2049    1.9630 H   0  0  0  0  0
    2.9416   -0.4408    1.9874 H   0  0  0  0  0
    3.0146   -0.1411   -1.2337 H   0  0  0  0  0
    3.7857    1.3959   -1.2440 H   0  0  0  0  0
    1.4118    0.6220    0.5395 H   0  0  0  0  0
    1.3968    1.6742   -0.8763 H   0  0  0  0  0
    2.2257    2.2010    0.5899 H   0  0  0  0  0
    5.6117    0.8362    1.9049 H   0  0  0  0  0
    4.0733    1.6911    1.9501 H   0  0  0  0  0
    5.8657    3.1823    1.2710 H   0  0  0  0  0
    4.7607    3.0059   -0.0836 H   0  0  0  0  0
    6.3431    1.5227   -1.1742 H   0  0  0  0  0
   10.4873    2.0641    0.3977 H   0  0  0  0  0
    9.3843    0.6037   -4.2161 H   0  0  0  0  0
    7.3119    1.1466   -3.7613 H   0  0  0  0  0
   11.7801    0.5102   -4.6275 H   0  0  0  0  0
   12.8834    0.6087   -3.3494 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
o-Desmethyl metoclopramide

>  <PubChem CID>
9817332

>  <Formula>
C13H20ClN3O2

>  <Molecular Weight>
285.772000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1O)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1O)N)Cl

>  <InChI Std. ID>
InChI=1S/C13H20ClN3O2/c1-3-17(4-2)6-5-16-13(19)9-7-10(14)11(15)8-12(9)18/h7-8,18H,3-6,15H2,1-2H3,(H,16,19)

>  <InChI Key>
HPSMMIJTHMWCGC-UHFFFAOYSA-N

