
 CHEMBL195103

 55 56  0  0  0  0  0  0  0  0999 V2000
   12.0368    4.7018    4.3159 C   0  0  0  0  0
   10.6235    4.1714    4.0932 C   0  0  0  0  0
   10.0002    4.5874    2.8224 N   0  0  0  0  0
   10.8131    4.2834    1.6339 C   0  0  0  0  0
   11.0863    2.8076    1.3617 C   0  0  0  0  0
    8.6206    4.0633    2.7596 C   0  0  0  0  0
    7.8206    4.5265    1.5328 C   0  0  0  0  0
    6.3682    4.0292    1.5956 C   0  0  0  0  0
    5.5251    4.3473    0.3457 C   0  0  0  0  0
    5.3568    5.8491    0.1165 C   0  0  0  0  0
    6.1536    3.7358   -0.8204 N   0  0  0  0  0
    5.4859    2.8744   -1.6664 C   0  0  0  0  0
    5.8491    2.9528   -2.9552 N   0  0  0  0  0
    5.2638    2.0951   -3.8089 C   0  0  0  0  0
    4.3369    1.1864   -3.4883 N   0  0  0  0  0
    4.0173    1.1243   -2.1878 C   0  0  0  0  0
    4.5699    1.9427   -1.2297 C   0  0  0  0  0
    5.5868    2.1414   -5.1477 O   0  0  0  0  0
    6.8529    2.7578   -5.3718 C   0  0  0  0  0
    7.1365    2.7444   -6.8600 C   0  0  0  0  0
    8.2361    2.0875   -7.4362 C   0  0  0  0  0
    8.4586    2.1455   -8.8166 C   0  0  0  0  0
    7.5842    2.8574   -9.6323 C   0  0  0  0  0
    6.4836    3.5086   -9.0854 C   0  0  0  0  0
    6.2616    3.4516   -7.7084 C   0  0  0  0  0
    7.8682    2.9380  -11.3274 Cl  0  0  0  0  0
    9.3725    1.1880   -6.4960 Cl  0  0  0  0  0
   12.3586    4.4841    5.3402 H   0  0  0  0  0
   12.0827    5.7864    4.1727 H   0  0  0  0  0
   12.7596    4.2283    3.6435 H   0  0  0  0  0
   10.0094    4.5519    4.9193 H   0  0  0  0  0
   10.6340    3.0788    4.1879 H   0  0  0  0  0
   11.7711    4.8119    1.7028 H   0  0  0  0  0
   10.3480    4.7269    0.7464 H   0  0  0  0  0
   11.6516    2.3434    2.1755 H   0  0  0  0  0
   11.6830    2.7063    0.4490 H   0  0  0  0  0
   10.1616    2.2424    1.2130 H   0  0  0  0  0
    8.0804    4.4104    3.6506 H   0  0  0  0  0
    8.6205    2.9669    2.8030 H   0  0  0  0  0
    8.2850    4.1390    0.6209 H   0  0  0  0  0
    7.8406    5.6204    1.4785 H   0  0  0  0  0
    5.8778    4.4598    2.4779 H   0  0  0  0  0
    6.3746    2.9406    1.7414 H   0  0  0  0  0
    4.5220    3.9411    0.5199 H   0  0  0  0  0
    6.3100    6.3447   -0.0955 H   0  0  0  0  0
    4.9093    6.3279    0.9943 H   0  0  0  0  0
    4.6989    6.0352   -0.7401 H   0  0  0  0  0
    6.7360    4.3552   -1.3784 H   0  0  0  0  0
    3.2864    0.3660   -1.9239 H   0  0  0  0  0
    4.3028    1.8292   -0.1892 H   0  0  0  0  0
    7.6272    2.2339   -4.8025 H   0  0  0  0  0
    6.8404    3.8090   -5.0531 H   0  0  0  0  0
    9.3146    1.6381   -9.2542 H   0  0  0  0  0
    5.7963    4.0619   -9.7203 H   0  0  0  0  0
    5.3954    3.9635   -7.2899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195103

>  <PubChem CID>
44401007

>  <Formula>
C20H28Cl2N4O

>  <Molecular Weight>
411.371000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCCC(C)NC1=NC(=NC=C1)OCC2=C(C=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
CCN(CC)CCCC(C)NC1=NC(=NC=C1)OCC2=C(C=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H28Cl2N4O/c1-4-26(5-2)12-6-7-15(3)24-19-10-11-23-20(25-19)27-14-16-8-9-17(21)13-18(16)22/h8-11,13,15H,4-7,12,14H2,1-3H3,(H,23,24,25)

>  <InChI Key>
FIEYDSBFYWCKJU-UHFFFAOYSA-N

