
 CHEMBL3902305

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.1267   -1.1855    4.5397 C   0  0  0  0  0
    0.3652   -0.0152    4.2692 O   0  0  0  0  0
    0.9618    0.9095    3.4587 C   0  0  0  0  0
    2.3343    1.1016    3.3229 C   0  0  0  0  0
    2.8220    2.1076    2.4773 C   0  0  0  0  0
    1.9530    2.9399    1.7553 C   0  0  0  0  0
    0.5759    2.7296    1.8992 C   0  0  0  0  0
    0.0873    1.7357    2.7550 C   0  0  0  0  0
    2.4811    3.9734    0.8717 C   0  0  0  0  0
    2.1091    5.2257    0.4089 C   0  0  0  0  0
    3.0657    5.6937   -0.4949 N   0  0  0  0  0
    3.9688    4.7412   -0.5038 C   0  0  0  0  0
    3.6910    3.6754    0.2864 O   0  0  0  0  0
    0.9459    6.0347    0.7744 C   0  0  0  0  0
    0.1718    5.7248    1.6704 O   0  0  0  0  0
    0.8622    7.1713   -0.0102 N   0  0  0  0  0
   -0.0697    8.1799    0.1345 C   0  0  0  0  0
   -1.0629    8.3019    1.0735 C   0  0  0  0  0
   -1.6817    9.4953    0.8312 N   0  0  0  0  0
   -1.1840   10.1436   -0.2418 N   0  0  0  0  0
   -0.1953    9.3437   -0.6567 C   0  0  0  0  0
   -2.7495   10.0907    1.6126 C   0  0  0  0  0
   -2.3435   11.4527    2.1736 C   0  0  0  0  0
   -3.3644   11.9980    3.0661 N   0  0  0  0  0
   -3.2244   11.6754    4.4091 C   0  0  0  0  0
   -3.6284   12.6141    5.2696 N   0  0  0  0  0
   -3.5323   12.3144    6.5763 C   0  0  0  0  0
   -3.0462   11.1282    7.0540 C   0  0  0  0  0
   -2.6471   10.2445    6.0891 C   0  0  0  0  0
   -2.7213   10.4896    4.7696 N   0  0  0  0  0
   -2.1299    9.0460    6.5421 O   0  0  0  0  0
   -1.8779    8.1092    5.4988 C   0  0  0  0  0
   -3.9637   13.2200    7.5273 O   0  0  0  0  0
   -4.2357   14.5109    6.9930 C   0  0  0  0  0
    0.4850   -1.8796    5.0912 H   0  0  0  0  0
    1.9921   -0.9645    5.1735 H   0  0  0  0  0
    1.4336   -1.6781    3.6110 H   0  0  0  0  0
    3.0510    0.5028    3.8749 H   0  0  0  0  0
    3.8992    2.2411    2.3961 H   0  0  0  0  0
   -0.1459    3.3284    1.3500 H   0  0  0  0  0
   -0.9863    1.6015    2.8632 H   0  0  0  0  0
    4.8966    4.7041   -1.0579 H   0  0  0  0  0
    1.5763    7.2750   -0.7243 H   0  0  0  0  0
   -1.3656    7.6690    1.8963 H   0  0  0  0  0
    0.3894    9.6449   -1.5158 H   0  0  0  0  0
   -3.0122    9.3830    2.4074 H   0  0  0  0  0
   -3.6209   10.1805    0.9539 H   0  0  0  0  0
   -2.2280   12.1557    1.3414 H   0  0  0  0  0
   -1.3601   11.4109    2.6643 H   0  0  0  0  0
   -3.4659   13.0079    3.0331 H   0  0  0  0  0
   -2.9818   10.9078    8.1086 H   0  0  0  0  0
   -1.5043    7.1903    5.9602 H   0  0  0  0  0
   -1.1074    8.4753    4.8111 H   0  0  0  0  0
   -2.7997    7.8622    4.9611 H   0  0  0  0  0
   -4.5939   15.1413    7.8126 H   0  0  0  0  0
   -5.0232   14.4804    6.2314 H   0  0  0  0  0
   -3.3215   14.9653    6.5956 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
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 27 33  1  0  0  0
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 34 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3902305

>  <PubChem CID>
60163154

>  <Formula>
C22H23N7O5

>  <Molecular Weight>
465.470000

>  <IUPAC Name>
N-[1-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(N=CO2)C(=O)NC3=CN(N=C3)CCNC4=NC(=CC(=N4)OC)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(N=CO2)C(=O)NC3=CN(N=C3)CCNC4=NC(=CC(=N4)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H23N7O5/c1-31-16-6-4-14(5-7-16)20-19(24-13-34-20)21(30)26-15-11-25-29(12-15)9-8-23-22-27-17(32-2)10-18(28-22)33-3/h4-7,10-13H,8-9H2,1-3H3,(H,26,30)(H,23,27,28)

>  <InChI Key>
AGTYLUDFLBJZNF-UHFFFAOYSA-N

