
 CHEMBL326454

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.1739    0.9266    0.5055 C   0  0  0  0  0
    1.6060    0.8442    1.0090 C   0  0  0  0  0
    1.7009    0.7828    2.5275 C   0  0  0  0  0
    3.0790    0.3376    2.8069 N   0  0  0  0  0
    3.3999   -0.6082    1.7113 C   0  0  0  0  0
    2.3323   -0.4368    0.6107 C   0  0  0  0  0
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    2.4498   -1.0884   -1.7836 C   0  0  0  0  0
    1.5083   -1.8744   -1.6857 O   0  0  0  0  0
    3.1599   -0.9357   -3.0967 C   0  0  0  0  0
    2.7294   -1.7759   -4.1372 C   0  0  0  0  0
    3.3498   -1.7632   -5.3930 C   0  0  0  0  0
    4.3968   -0.8664   -5.6617 C   0  0  0  0  0
    4.8388   -0.0507   -4.6005 C   0  0  0  0  0
    4.2441   -0.0735   -3.3281 C   0  0  0  0  0
    4.6571    0.7536   -2.3127 O   0  0  0  0  0
    6.0449    1.0826   -2.2972 C   0  0  0  0  0
    5.1773   -0.7947   -6.8320 N   0  0  0  0  0
    4.5147   -0.8749   -8.1265 C   0  0  0  0  0
    2.7896   -2.9433   -6.5261 Cl  0  0  0  0  0
    4.0508    1.4443    2.8416 C   0  0  0  0  0
    3.8365    2.3956    4.0008 C   0  0  0  0  0
    4.2257    2.0367    5.2992 C   0  0  0  0  0
    4.0015    2.9027    6.3711 C   0  0  0  0  0
    3.3748    4.1297    6.1587 C   0  0  0  0  0
    2.9797    4.4965    4.8740 C   0  0  0  0  0
    3.2156    3.6380    3.7995 C   0  0  0  0  0
    0.1475    0.9376   -0.5887 H   0  0  0  0  0
   -0.3048    1.8442    0.8637 H   0  0  0  0  0
   -0.4246    0.0775    0.8512 H   0  0  0  0  0
    2.1496    1.7230    0.6361 H   0  0  0  0  0
    1.0108    0.0265    2.9248 H   0  0  0  0  0
    1.4213    1.7272    3.0010 H   0  0  0  0  0
    4.4184   -0.4775    1.3244 H   0  0  0  0  0
    3.3484   -1.6302    2.1056 H   0  0  0  0  0
    1.6419   -1.2886    0.6600 H   0  0  0  0  0
    3.6354    0.3341   -0.8957 H   0  0  0  0  0
    1.9128   -2.4749   -3.9570 H   0  0  0  0  0
    5.6565    0.6334   -4.8145 H   0  0  0  0  0
    6.2619    1.5455   -1.3293 H   0  0  0  0  0
    6.2869    1.8145   -3.0733 H   0  0  0  0  0
    6.6672    0.1855   -2.3867 H   0  0  0  0  0
    5.9248   -1.4875   -6.7758 H   0  0  0  0  0
    4.4148   -1.9110   -8.4616 H   0  0  0  0  0
    5.1399   -0.3659   -8.8675 H   0  0  0  0  0
    3.5385   -0.3793   -8.1254 H   0  0  0  0  0
    4.0685    2.0044    1.8981 H   0  0  0  0  0
    5.0619    1.0296    2.9571 H   0  0  0  0  0
    4.6962    1.0724    5.4789 H   0  0  0  0  0
    4.3056    2.6144    7.3735 H   0  0  0  0  0
    3.1874    4.7964    6.9960 H   0  0  0  0  0
    2.4794    5.4470    4.7094 H   0  0  0  0  0
    2.8903    3.9322    2.8043 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
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 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL326454

>  <PubChem CID>
9977532

>  <Formula>
C21H26ClN3O2

>  <Molecular Weight>
387.908000

>  <IUPAC Name>
N-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CC1NC(=O)C2=CC(=C(C=C2OC)NC)Cl)CC3=CC=CC=C3

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H]1NC(=O)C2=CC(=C(C=C2OC)NC)Cl)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H26ClN3O2/c1-14-11-25(12-15-7-5-4-6-8-15)13-19(14)24-21(26)16-9-17(22)18(23-2)10-20(16)27-3/h4-10,14,19,23H,11-13H2,1-3H3,(H,24,26)/t14-,19+/m1/s1

>  <InChI Key>
DCJWAUUNGWWIFD-KUHUBIRLSA-N

