
 CHEMBL3321847

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.9094   -5.0936    0.2976 C   0  0  0  0  0
    2.6849   -4.0134   -0.3106 N   0  0  0  0  0
    1.9685   -3.2749   -1.3026 C   0  0  0  0  0
    2.1480   -3.5656   -2.6620 C   0  0  0  0  0
    1.3867   -2.8998   -3.6226 C   0  0  0  0  0
    0.4477   -1.9470   -3.2295 C   0  0  0  0  0
    0.2764   -1.6459   -1.8765 C   0  0  0  0  0
    1.0582   -2.2721   -0.9018 C   0  0  0  0  0
    0.7956   -2.0226    0.4574 N   0  0  0  0  0
    4.0751   -4.2062   -0.3827 C   0  0  0  0  0
    4.6344   -5.2043    0.0647 O   0  0  0  0  0
    4.9178   -3.1051   -0.8922 C   0  0  0  0  0
    4.6693   -1.7916   -0.5566 C   0  0  0  0  0
    5.4449   -0.7529   -0.9401 N   0  0  0  0  0
    6.5096   -1.0677   -1.6879 C   0  0  0  0  0
    6.8669   -2.3035   -2.0607 N   0  0  0  0  0
    6.0721   -3.3125   -1.6221 C   0  0  0  0  0
    6.3937   -4.6115   -1.9881 O   0  0  0  0  0
    7.7065   -4.9281   -2.2663 C   0  0  0  0  0
    7.9529   -5.8320   -3.3047 C   0  0  0  0  0
    9.2599   -6.2417   -3.5945 C   0  0  0  0  0
   10.3263   -5.7485   -2.8423 C   0  0  0  0  0
   10.0807   -4.8616   -1.7938 C   0  0  0  0  0
    8.7777   -4.4633   -1.4904 C   0  0  0  0  0
   11.3959   -4.2605   -0.8627 Cl  0  0  0  0  0
    6.6662   -6.4796   -4.2589 Cl  0  0  0  0  0
    2.4015   -5.4265    1.2175 H   0  0  0  0  0
    1.8674   -5.9378   -0.3985 H   0  0  0  0  0
    0.8953   -4.7672    0.5441 H   0  0  0  0  0
    2.8352   -4.3450   -2.9797 H   0  0  0  0  0
    1.5023   -3.1457   -4.6744 H   0  0  0  0  0
   -0.1652   -1.4479   -3.9764 H   0  0  0  0  0
   -0.4780   -0.9179   -1.5887 H   0  0  0  0  0
    1.5580   -2.3104    1.0643 H   0  0  0  0  0
    0.4702   -1.0795    0.6471 H   0  0  0  0  0
    3.8272   -1.5112    0.0703 H   0  0  0  0  0
    7.1434   -0.2505   -2.0134 H   0  0  0  0  0
    9.4519   -6.9445   -4.4006 H   0  0  0  0  0
   11.3425   -6.0634   -3.0699 H   0  0  0  0  0
    8.6058   -3.7920   -0.6537 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3321847

>  <PubChem CID>
118709774

>  <Formula>
C18H14Cl2N4O2

>  <Molecular Weight>
389.236000

>  <IUPAC Name>
N-(2-aminophenyl)-4-(2,5-dichlorophenoxy)-N-methylpyrimidine-5-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C1=CC=CC=C1N)C(=O)C2=CN=CN=C2OC3=C(C=CC(=C3)Cl)Cl

>  <Isomeric SMILES>
CN(C1=CC=CC=C1N)C(=O)C2=CN=CN=C2OC3=C(C=CC(=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H14Cl2N4O2/c1-24(15-5-3-2-4-14(15)21)18(25)12-9-22-10-23-17(12)26-16-8-11(19)6-7-13(16)20/h2-10H,21H2,1H3

>  <InChI Key>
BWBIWCHYBAQMTG-UHFFFAOYSA-N

