
 CHEMBL3787159

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.6733   -0.2985   -2.7194 C   0  0  0  0  0
    3.2211   -0.3991   -1.3266 C   0  0  0  0  0
    2.9027   -1.4426   -0.4483 C   0  0  0  0  0
    3.3370   -1.5050    0.8462 N   0  0  0  0  0
    4.1824   -0.5327    1.2489 C   0  0  0  0  0
    4.5893    0.5181    0.4434 C   0  0  0  0  0
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    2.0436   -2.6043   -0.8698 C   0  0  0  0  0
    1.9559   -2.9115   -2.0538 O   0  0  0  0  0
    1.3750   -3.2159    0.1805 N   0  0  0  0  0
    0.4683   -4.2880    0.0798 C   0  0  0  0  0
    0.3703   -5.1013   -1.0430 C   0  0  0  0  0
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   -2.5544   -7.3625   -0.1084 N   0  0  0  0  0
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   -4.0153   -9.0053   -0.8606 C   0  0  0  0  0
   -4.4215   -8.6544    0.4228 C   0  0  0  0  0
   -3.5000   -7.6106    0.9076 C   0  0  0  0  0
   -3.6151   -7.1023    2.0073 O   0  0  0  0  0
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    1.5868   -0.4355   -2.7178 H   0  0  0  0  0
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    2.8608    0.6916   -3.1489 H   0  0  0  0  0
    4.5447   -0.6226    2.2696 H   0  0  0  0  0
    5.2765    1.2690    0.8180 H   0  0  0  0  0
    4.3932    1.4135   -1.4963 H   0  0  0  0  0
    1.5044   -2.7729    1.0865 H   0  0  0  0  0
    1.0525   -4.9640   -1.8771 H   0  0  0  0  0
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   -7.0739  -10.7274    0.7175 H   0  0  0  0  0
   -6.3448  -11.3476   -1.5630 H   0  0  0  0  0
   -4.3685  -10.2405   -2.5968 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3787159

>  <PubChem CID>
127033724

>  <Formula>
C21H15Cl2N3O2

>  <Molecular Weight>
412.270000

>  <IUPAC Name>
N-[3-chloro-4-(4-chloro-3-oxo-1H-isoindol-2-yl)phenyl]-3-methylpyridine-2-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N=CC=C1)C(=O)NC2=CC(=C(C=C2)N3CC4=C(C3=O)C(=CC=C4)Cl)Cl

>  <Isomeric SMILES>
CC1=C(N=CC=C1)C(=O)NC2=CC(=C(C=C2)N3CC4=C(C3=O)C(=CC=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H15Cl2N3O2/c1-12-4-3-9-24-19(12)20(27)25-14-7-8-17(16(23)10-14)26-11-13-5-2-6-15(22)18(13)21(26)28/h2-10H,11H2,1H3,(H,25,27)

>  <InChI Key>
AHMIAXSHMNRUDM-UHFFFAOYSA-N

