
 CHEMBL390377

 47 50  0  0  0  0  0  0  0  0999 V2000
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   -1.9815   -0.6388    0.4706 C   0  0  0  0  0
   -1.2259    0.6231    0.5378 N   0  0  0  0  0
    0.1971    0.2146    0.6209 C   0  0  0  0  0
    0.2890   -1.2458    0.1367 C   0  0  0  0  0
    1.2761   -1.4662   -0.9059 N   0  0  0  0  0
    2.6120   -1.6096   -0.5935 C   0  0  0  0  0
    3.0345   -1.5784    0.5590 O   0  0  0  0  0
    3.5199   -1.8171   -1.7928 C   0  0  0  0  0
    4.1135   -0.5505   -2.3664 C   0  0  0  0  0
    4.3450   -0.4679   -3.7513 C   0  0  0  0  0
    4.9627    0.6621   -4.2470 C   0  0  0  0  0
    5.3525    1.6936   -3.4281 C   0  0  0  0  0
    5.1500    1.6510   -2.0673 C   0  0  0  0  0
    4.5352    0.5126   -1.5338 C   0  0  0  0  0
    5.9531    2.7027   -4.1129 O   0  0  0  0  0
    5.9305    2.1708   -5.4535 C   0  0  0  0  0
    5.2712    0.8904   -5.5519 O   0  0  0  0  0
   -1.4483    1.4986   -0.6257 C   0  0  0  0  0
   -2.8644    2.0336   -0.7470 C   0  0  0  0  0
   -3.6263    2.3679    0.3856 C   0  0  0  0  0
   -4.9273    2.8663    0.2551 C   0  0  0  0  0
   -5.4717    3.0636   -1.0173 C   0  0  0  0  0
   -4.7112    2.7651   -2.1508 C   0  0  0  0  0
   -3.4163    2.2569   -2.0167 C   0  0  0  0  0
   -7.0698    3.6741   -1.2606 Cl  0  0  0  0  0
   -5.8072    3.2114    1.7018 Cl  0  0  0  0  0
   -1.3646   -2.6363   -0.1409 H   0  0  0  0  0
   -1.2396   -1.4065   -1.4066 H   0  0  0  0  0
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    0.8674    0.8865    0.0710 H   0  0  0  0  0
    0.5039    0.2628    1.6729 H   0  0  0  0  0
    0.5465   -1.8822    0.9938 H   0  0  0  0  0
    1.0335   -1.2391   -1.8623 H   0  0  0  0  0
    2.9478   -2.3466   -2.5658 H   0  0  0  0  0
    4.3322   -2.4892   -1.4919 H   0  0  0  0  0
    4.0713   -1.2732   -4.4255 H   0  0  0  0  0
    5.4750    2.4642   -1.4280 H   0  0  0  0  0
    4.4040    0.4547   -0.4534 H   0  0  0  0  0
    5.4117    2.8832   -6.1049 H   0  0  0  0  0
    6.9634    2.0612   -5.8048 H   0  0  0  0  0
   -1.1696    0.9834   -1.5538 H   0  0  0  0  0
   -0.7984    2.3795   -0.5403 H   0  0  0  0  0
   -3.2034    2.2218    1.3786 H   0  0  0  0  0
   -5.1220    2.9266   -3.1448 H   0  0  0  0  0
   -2.8414    2.0360   -2.9141 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL390377

>  <PubChem CID>
11489282

>  <Formula>
C20H20Cl2N2O3

>  <Molecular Weight>
407.291000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CC1NC(=O)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CC1NC(=O)CC2=CC3=C(C=C2)OCO3)CC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H20Cl2N2O3/c21-16-3-1-14(7-17(16)22)10-24-6-5-15(11-24)23-20(25)9-13-2-4-18-19(8-13)27-12-26-18/h1-4,7-8,15H,5-6,9-12H2,(H,23,25)

>  <InChI Key>
DFZNXCBJEKLXMV-UHFFFAOYSA-N

