
 CHEMBL97335

 50 53  0  0  0  0  0  0  0  0999 V2000
   -0.2218    4.5796    0.3550 C   0  0  0  0  0
    1.1365    4.2094    0.3294 C   0  0  0  0  0
    1.5277    2.8654    0.4231 C   0  0  0  0  0
    0.5378    1.9056    0.5261 C   0  0  0  0  0
   -0.8187    2.2938    0.5725 C   0  0  0  0  0
   -1.2205    3.6141    0.4844 C   0  0  0  0  0
   -1.6541    1.0830    0.7389 C   0  0  0  0  0
   -2.9290    1.1417    0.8297 N   0  0  0  0  0
   -3.6668   -0.1154    0.9857 C   0  0  0  0  0
   -4.6752   -0.2862   -0.1541 C   0  0  0  0  0
   -4.0272   -0.4162   -1.5131 C   0  0  0  0  0
   -3.8774    0.7164   -2.3273 C   0  0  0  0  0
   -3.2706    0.6088   -3.5772 C   0  0  0  0  0
   -2.8025   -0.6219   -4.0301 C   0  0  0  0  0
   -2.9388   -1.7524   -3.2239 C   0  0  0  0  0
   -3.5462   -1.6507   -1.9701 C   0  0  0  0  0
   -3.0989    2.0071   -4.5659 Cl  0  0  0  0  0
   -0.7512    0.0562    0.7642 N   0  0  0  0  0
    0.5630    0.4226    0.6317 C   0  0  0  0  0
    1.5106   -0.4385    0.6106 N   0  0  0  0  0
    2.9064   -0.0944    0.4015 C   0  0  0  0  0
    3.6465   -1.3348   -0.1203 C   0  0  0  0  0
    3.3019   -1.6269   -1.5646 C   0  0  0  0  0
    2.2369   -2.4820   -1.8825 C   0  0  0  0  0
    1.8865   -2.6997   -3.2143 C   0  0  0  0  0
    2.5876   -2.0710   -4.2415 C   0  0  0  0  0
    3.6465   -1.2170   -3.9343 C   0  0  0  0  0
    4.0016   -0.9951   -2.6026 C   0  0  0  0  0
    0.5715   -3.7440   -3.5934 Cl  0  0  0  0  0
   -0.4944    5.6305    0.2795 H   0  0  0  0  0
    1.8964    4.9844    0.2375 H   0  0  0  0  0
    2.5811    2.6207    0.4192 H   0  0  0  0  0
   -2.2712    3.8814    0.5167 H   0  0  0  0  0
   -4.2138   -0.0675    1.9345 H   0  0  0  0  0
   -3.0255   -1.0005    1.0466 H   0  0  0  0  0
   -5.3762    0.5579   -0.1618 H   0  0  0  0  0
   -5.2840   -1.1799    0.0341 H   0  0  0  0  0
   -4.2280    1.6841   -1.9757 H   0  0  0  0  0
   -2.3302   -0.7073   -5.0046 H   0  0  0  0  0
   -2.5704   -2.7137   -3.5740 H   0  0  0  0  0
   -3.6439   -2.5425   -1.3551 H   0  0  0  0  0
   -0.9961   -0.9189    0.7946 H   0  0  0  0  0
    3.3488    0.2092    1.3568 H   0  0  0  0  0
    3.0316    0.7128   -0.3241 H   0  0  0  0  0
    3.4199   -2.2114    0.5002 H   0  0  0  0  0
    4.7289   -1.1748   -0.0409 H   0  0  0  0  0
    1.6705   -2.9589   -1.0860 H   0  0  0  0  0
    2.3113   -2.2363   -5.2789 H   0  0  0  0  0
    4.1908   -0.7175   -4.7315 H   0  0  0  0  0
    4.8210   -0.3160   -2.3772 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 33  1  0  0  0
  7 18  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
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 26 48  1  0  0  0
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 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL97335

>  <PubChem CID>
136110897

>  <Formula>
C24H21Cl2N3

>  <Molecular Weight>
422.353000

>  <IUPAC Name>
1-N,3-N-bis[2-(3-chlorophenyl)ethyl]isoindole-1,3-diimine

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=NCCC3=CC(=CC=C3)Cl)NC2=NCCC4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=NCCC3=CC(=CC=C3)Cl)NC2=NCCC4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H21Cl2N3/c25-19-7-3-5-17(15-19)11-13-27-23-21-9-1-2-10-22(21)24(29-23)28-14-12-18-6-4-8-20(26)16-18/h1-10,15-16H,11-14H2,(H,27,28,29)

>  <InChI Key>
ICHVWCGMMGNCCF-UHFFFAOYSA-N

