
 CHEMBL111749

 53 55  0  0  0  0  0  0  0  0999 V2000
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    0.7274   -0.3978    1.1271 C   0  0  0  0  0
    1.0240   -0.9786    2.5047 C   0  0  0  0  0
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    3.0805   -0.2142    1.6821 C   0  0  0  0  0
    2.1158   -0.3436    0.4808 C   0  0  0  0  0
    2.2338    0.7348   -0.4822 N   0  0  0  0  0
    3.3944    0.9371   -1.1945 C   0  0  0  0  0
    4.3803    0.2167   -1.0815 O   0  0  0  0  0
    3.4444    2.1442   -2.0702 C   0  0  0  0  0
    4.7084    2.7211   -2.2478 C   0  0  0  0  0
    4.8495    3.8817   -3.0040 C   0  0  0  0  0
    3.7350    4.5115   -3.5937 C   0  0  0  0  0
    2.4846    3.8844   -3.4554 C   0  0  0  0  0
    2.3206    2.7150   -2.6934 C   0  0  0  0  0
    1.1121    2.0906   -2.5120 O   0  0  0  0  0
    0.0233    2.5037   -3.3332 C   0  0  0  0  0
    3.9086    5.6588   -4.3916 N   0  0  0  0  0
    2.8344    6.6339   -4.4589 C   0  0  0  0  0
    6.4321    4.5691   -3.1567 Cl  0  0  0  0  0
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    1.2044   -2.0599    2.4445 H   0  0  0  0  0
    0.2006   -0.7971    3.2028 H   0  0  0  0  0
    3.6537    0.7182    1.6519 H   0  0  0  0  0
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    2.3352   -1.2818   -0.0451 H   0  0  0  0  0
    1.4384    1.3308   -0.6765 H   0  0  0  0  0
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    1.9996    6.2644   -5.0622 H   0  0  0  0  0
    3.2049    7.5441   -4.9415 H   0  0  0  0  0
    2.4755    6.9067   -3.4603 H   0  0  0  0  0
    3.1497   -1.8933    3.8290 H   0  0  0  0  0
    2.1988   -0.8607    4.8976 H   0  0  0  0  0
    5.1893   -1.9436    5.0478 H   0  0  0  0  0
    7.2200   -0.7930    5.8418 H   0  0  0  0  0
    7.3592    1.6828    5.7804 H   0  0  0  0  0
    5.4370    3.0092    4.9421 H   0  0  0  0  0
    3.3877    1.8729    4.1601 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
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M  END

>  <Chemical Name>
CHEMBL111749

>  <PubChem CID>
44340097

>  <Formula>
C21H26ClN3O2

>  <Molecular Weight>
387.908000

>  <IUPAC Name>
N-[(3R,4S)-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-/m0/s1

>  <InChI Key>
DCJWAUUNGWWIFD-LIRRHRJNSA-N

