
 CHEMBL195484

 49 50  0  0  0  0  0  0  0  0999 V2000
    8.7689    0.6177   -4.9553 C   0  0  0  0  0
    8.7138    1.2895   -3.5855 C   0  0  0  0  0
    8.4710    0.3672   -2.4610 N   0  0  0  0  0
    9.4090   -0.7670   -2.4049 C   0  0  0  0  0
   10.8911   -0.4222   -2.2831 C   0  0  0  0  0
    8.4368    1.0958   -1.1732 C   0  0  0  0  0
    7.1646    1.9381   -0.9990 C   0  0  0  0  0
    7.1246    2.6559    0.3546 C   0  0  0  0  0
    8.2259    3.5911    0.5155 N   0  0  0  0  0
    8.0809    4.8579   -0.0242 C   0  0  0  0  0
    7.2110    5.0790   -1.0194 N   0  0  0  0  0
    7.1321    6.3283   -1.5104 C   0  0  0  0  0
    7.8898    7.3648   -1.0421 C   0  0  0  0  0
    8.7543    7.0354   -0.0298 C   0  0  0  0  0
    8.8599    5.8072    0.5077 N   0  0  0  0  0
    9.5236    8.0706    0.4615 O   0  0  0  0  0
   10.6541    7.6269    1.2206 C   0  0  0  0  0
   11.4612    8.8414    1.6477 C   0  0  0  0  0
   12.8603    8.8166    1.7553 C   0  0  0  0  0
   13.5681    9.9527    2.1648 C   0  0  0  0  0
   12.8816   11.1179    2.4880 C   0  0  0  0  0
   11.4929   11.1592    2.4182 C   0  0  0  0  0
   10.7882   10.0250    2.0078 C   0  0  0  0  0
   13.7518   12.5153    2.9881 Cl  0  0  0  0  0
   13.7842    7.3981    1.4067 Cl  0  0  0  0  0
    8.7550    1.3799   -5.7424 H   0  0  0  0  0
    7.9078   -0.0388   -5.1108 H   0  0  0  0  0
    9.6839    0.0336   -5.0844 H   0  0  0  0  0
    7.8937    2.0139   -3.6391 H   0  0  0  0  0
    9.6338    1.8680   -3.4330 H   0  0  0  0  0
    9.2636   -1.4013   -3.2879 H   0  0  0  0  0
    9.1316   -1.4137   -1.5621 H   0  0  0  0  0
   11.2519    0.1366   -3.1513 H   0  0  0  0  0
   11.4785   -1.3440   -2.2205 H   0  0  0  0  0
   11.0988    0.1628   -1.3828 H   0  0  0  0  0
    9.3320    1.7204   -1.0627 H   0  0  0  0  0
    8.4536    0.3709   -0.3478 H   0  0  0  0  0
    6.2880    1.2825   -1.0705 H   0  0  0  0  0
    7.0722    2.6705   -1.8044 H   0  0  0  0  0
    7.1953    1.9053    1.1523 H   0  0  0  0  0
    6.1559    3.1536    0.4948 H   0  0  0  0  0
    8.5821    3.7088    1.4565 H   0  0  0  0  0
    6.4207    6.4666   -2.3181 H   0  0  0  0  0
    7.8235    8.3640   -1.4447 H   0  0  0  0  0
   11.2550    6.9658    0.5866 H   0  0  0  0  0
   10.3330    7.0969    2.1256 H   0  0  0  0  0
   14.6529    9.9261    2.2346 H   0  0  0  0  0
   10.9525   12.0646    2.6800 H   0  0  0  0  0
    9.7007   10.0735    1.9654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 14 16  1  0  0  0
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 17 18  1  0  0  0
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 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
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 22 23  2  0  0  0
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 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195484

>  <PubChem CID>
44401087

>  <Formula>
C18H24Cl2N4O

>  <Molecular Weight>
383.317000

>  <IUPAC Name>
N-[4-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCCNC1=NC=CC(=N1)OCC2=C(C=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
CCN(CC)CCCNC1=NC=CC(=N1)OCC2=C(C=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H24Cl2N4O/c1-3-24(4-2)11-5-9-21-18-22-10-8-17(23-18)25-13-14-6-7-15(19)12-16(14)20/h6-8,10,12H,3-5,9,11,13H2,1-2H3,(H,21,22,23)

>  <InChI Key>
FBLJILOIWISVAV-UHFFFAOYSA-N

