
 CHEMBL204474

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.9199    1.9916    3.6143 C   0  0  0  0  0
    1.1820    0.9904    2.9862 C   0  0  0  0  0
    1.6357    0.4350    1.7883 C   0  0  0  0  0
    2.8266    0.8845    1.1997 C   0  0  0  0  0
    3.5702    1.8787    1.8507 C   0  0  0  0  0
    3.1158    2.4323    3.0499 C   0  0  0  0  0
    3.3069    0.2893   -0.0977 C   0  0  0  0  0
    4.1182   -0.8443    0.1874 O   0  0  0  0  0
    4.5803   -1.4709   -1.0113 C   0  0  0  0  0
    5.2392   -2.7906   -0.6783 C   0  0  0  0  0
    6.6019   -2.9089   -0.3958 C   0  0  0  0  0
    7.0128   -4.2226   -0.1454 C   0  0  0  0  0
    6.1912   -5.2841   -0.1567 N   0  0  0  0  0
    4.9043   -5.0469   -0.3891 C   0  0  0  0  0
    4.3934   -3.8545   -0.6793 N   0  0  0  0  0
    4.0414   -6.1223   -0.3807 N   0  0  0  0  0
    8.3526   -4.5473    0.1026 N   0  0  0  0  0
    7.5351   -1.7643   -0.3428 C   0  0  0  0  0
    8.6993   -1.7240   -1.1263 C   0  0  0  0  0
    9.6094   -0.6649   -1.0164 C   0  0  0  0  0
    9.3732    0.3908   -0.1355 C   0  0  0  0  0
    8.1930    0.3944    0.6003 C   0  0  0  0  0
    7.3051   -0.6847    0.5229 C   0  0  0  0  0
   10.3570    1.3379   -0.0890 O   0  0  0  0  0
   10.3730    2.2656    0.9993 C   0  0  0  0  0
   10.9985    1.6779    2.2468 C   0  0  0  0  0
   12.3936    1.6274    2.3816 C   0  0  0  0  0
   12.9791    1.0715    3.5240 C   0  0  0  0  0
   12.1760    0.5423    4.5381 C   0  0  0  0  0
   10.7866    0.5821    4.4103 C   0  0  0  0  0
   10.2037    1.1536    3.2768 C   0  0  0  0  0
   12.7706   -0.0410    5.7055 C   0  0  0  0  0
   13.2444   -0.5123    6.6530 N   0  0  0  0  0
    1.5662    2.4225    4.5473 H   0  0  0  0  0
    0.2550    0.6378    3.4308 H   0  0  0  0  0
    1.0561   -0.3552    1.3157 H   0  0  0  0  0
    4.5079    2.2272    1.4254 H   0  0  0  0  0
    3.6951    3.2064    3.5459 H   0  0  0  0  0
    3.8851    1.0312   -0.6617 H   0  0  0  0  0
    2.4465   -0.0047   -0.7112 H   0  0  0  0  0
    5.2621   -0.8040   -1.5504 H   0  0  0  0  0
    3.7274   -1.6670   -1.6735 H   0  0  0  0  0
    3.2289   -5.9101   -0.9414 H   0  0  0  0  0
    4.5489   -6.9688   -0.5939 H   0  0  0  0  0
    8.3853   -5.5383    0.3282 H   0  0  0  0  0
    8.7420   -3.9729    0.8430 H   0  0  0  0  0
    8.9266   -2.5388   -1.8130 H   0  0  0  0  0
   10.5198   -0.6785   -1.6115 H   0  0  0  0  0
    7.9242    1.2099    1.2598 H   0  0  0  0  0
    6.4248   -0.6731    1.1650 H   0  0  0  0  0
    9.3901    2.7085    1.1938 H   0  0  0  0  0
   10.9930    3.1112    0.6746 H   0  0  0  0  0
   13.0340    2.0214    1.5943 H   0  0  0  0  0
   14.0638    1.0498    3.6114 H   0  0  0  0  0
   10.1463    0.1677    5.1872 H   0  0  0  0  0
    9.1196    1.1747    3.2096 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 18  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 16  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 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 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL204474

>  <PubChem CID>
11166495

>  <Formula>
C26H23N5O2

>  <Molecular Weight>
437.503000

>  <IUPAC Name>
4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenoxy]methyl]benzonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)COCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)COCC2=C(C(=NC(=N2)N)N)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C26H23N5O2/c27-14-18-6-8-20(9-7-18)16-33-22-12-10-21(11-13-22)24-23(30-26(29)31-25(24)28)17-32-15-19-4-2-1-3-5-19/h1-13H,15-17H2,(H4,28,29,30,31)

>  <InChI Key>
AQYMUQIJCIMKFH-UHFFFAOYSA-N

