
 CHEMBL2181251

 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.9932   -5.6898    7.0462 C   0  0  0  0  0
   -5.3945   -5.4351    8.4164 C   0  0  0  0  0
   -4.9141   -4.0109    8.4638 C   0  0  0  0  0
   -5.0067   -3.2966    9.6689 C   0  0  0  0  0
   -4.6133   -1.9632    9.7281 C   0  0  0  0  0
   -4.1400   -1.3344    8.5821 C   0  0  0  0  0
   -4.0230   -2.0473    7.3845 C   0  0  0  0  0
   -4.3615   -3.4057    7.3169 C   0  0  0  0  0
   -4.1982   -4.1734    6.1169 N   0  0  0  0  0
   -4.9470   -5.4253    5.9753 C   0  0  0  0  0
   -3.2941   -3.9047    5.0666 C   0  0  0  0  0
   -3.4196   -4.4022    3.9463 O   0  0  0  0  0
   -2.0344   -3.1890    5.3337 C   0  0  0  0  0
   -1.2855   -3.4830    6.4579 C   0  0  0  0  0
   -0.1012   -2.9058    6.7496 N   0  0  0  0  0
    0.3399   -2.0065    5.8617 C   0  0  0  0  0
   -0.2784   -1.6637    4.7243 N   0  0  0  0  0
   -1.4438   -2.3004    4.4541 C   0  0  0  0  0
   -2.0953   -2.0111    3.2601 O   0  0  0  0  0
   -1.3821   -1.4024    2.2461 C   0  0  0  0  0
   -1.9967   -0.3651    1.5323 C   0  0  0  0  0
   -1.3224    0.2670    0.4816 C   0  0  0  0  0
   -0.0315   -0.1370    0.1356 C   0  0  0  0  0
    0.5687   -1.1891    0.8247 C   0  0  0  0  0
   -0.1073   -1.8388    1.8578 C   0  0  0  0  0
    2.1605   -1.6862    0.3992 Cl  0  0  0  0  0
   -3.5917    0.1710    1.9200 Cl  0  0  0  0  0
   -6.3547   -6.7214    6.9722 H   0  0  0  0  0
   -6.8577   -5.0323    6.8867 H   0  0  0  0  0
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   -6.1606   -5.6118    9.1805 H   0  0  0  0  0
   -5.4016   -3.7736   10.5635 H   0  0  0  0  0
   -4.6978   -1.4105   10.6605 H   0  0  0  0  0
   -3.8665   -0.2823    8.6155 H   0  0  0  0  0
   -3.6960   -1.4984    6.5064 H   0  0  0  0  0
   -5.4281   -5.4400    4.9899 H   0  0  0  0  0
   -4.2070   -6.2367    5.9767 H   0  0  0  0  0
   -1.6153   -4.2227    7.1825 H   0  0  0  0  0
    1.2857   -1.5212    6.0764 H   0  0  0  0  0
   -1.7961    1.0755   -0.0700 H   0  0  0  0  0
    0.4954    0.3654   -0.6720 H   0  0  0  0  0
    0.3697   -2.6702    2.3687 H   0  0  0  0  0
  1 10  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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
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 15 16  2  0  0  0
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 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 40  1  0  0  0
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 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181251

>  <PubChem CID>
53311618

>  <Formula>
C20H15Cl2N3O2

>  <Molecular Weight>
400.259000

>  <IUPAC Name>
[4-(2,5-dichlorophenoxy)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H15Cl2N3O2/c21-14-7-8-16(22)18(10-14)27-19-15(11-23-12-24-19)20(26)25-9-3-5-13-4-1-2-6-17(13)25/h1-2,4,6-8,10-12H,3,5,9H2

>  <InChI Key>
FGKIZYHSOOCLGM-UHFFFAOYSA-N

