
 CHEMBL3263322

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.6210    2.0046    0.2823 C   0  0  0  0  0
    2.5883    2.2278    1.4401 C   0  0  0  0  0
    1.8970    1.9816    2.7771 C   0  0  0  0  0
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    8.2232    2.6182   -1.7317 N   0  0  0  0  0
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   14.0692    1.6367   -2.2027 C   0  0  0  0  0
   15.5549   -1.7695   -2.6819 N   0  0  0  0  0
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    4.9333   -0.6681    0.0024 N   0  0  0  0  0
    5.4559   -1.8331   -0.5258 C   0  0  0  0  0
    6.4372   -1.9411   -1.2532 O   0  0  0  0  0
    4.7273   -3.0683   -0.1170 C   0  0  0  0  0
    3.5900   -2.9234    0.6235 N   0  0  0  0  0
    2.9949   -4.0880    0.9801 C   0  0  0  0  0
    3.5039   -5.3316    0.6320 C   0  0  0  0  0
    4.6323   -5.4746   -0.0992 N   0  0  0  0  0
    5.2327   -4.3135   -0.4692 C   0  0  0  0  0
    2.1236    2.1608   -0.6779 H   0  0  0  0  0
    0.7711    2.6919    0.3416 H   0  0  0  0  0
    1.2422    0.9770    0.2789 H   0  0  0  0  0
    2.9138    3.2710    1.4383 H   0  0  0  0  0
    1.5199    0.9558    2.8455 H   0  0  0  0  0
    1.0625    2.6745    2.9245 H   0  0  0  0  0
    2.6073    2.1142    3.6008 H   0  0  0  0  0
    7.0473    0.1889   -1.4348 H   0  0  0  0  0
    6.7009    4.3029   -0.2362 H   0  0  0  0  0
    4.8234    3.7686    1.1226 H   0  0  0  0  0
    8.3640    0.8759   -2.9405 H   0  0  0  0  0
    9.3719    0.8530   -1.4768 H   0  0  0  0  0
   10.7605    1.0703   -3.5031 H   0  0  0  0  0
    9.7885    2.3809   -4.0913 H   0  0  0  0  0
   10.8430    4.8806   -1.7182 H   0  0  0  0  0
    9.8463    4.5404   -3.1081 H   0  0  0  0  0
    9.3937    3.5720   -0.2426 H   0  0  0  0  0
    8.4291    4.6808   -1.2353 H   0  0  0  0  0
   11.1391    2.0909   -0.5816 H   0  0  0  0  0
   12.3843    3.2629   -0.9250 H   0  0  0  0  0
   11.4871   -0.2750   -1.1260 H   0  0  0  0  0
   13.0263   -2.0388   -1.6908 H   0  0  0  0  0
   15.9330    0.9046   -2.9221 H   0  0  0  0  0
   14.3594    2.6701   -2.3785 H   0  0  0  0  0
   14.2355   -3.3923   -3.0251 H   0  0  0  0  0
   15.0254   -3.3865   -1.4170 H   0  0  0  0  0
   15.9190   -3.8456   -2.8738 H   0  0  0  0  0
   17.3229   -0.7010   -3.1885 H   0  0  0  0  0
   17.5818   -2.3776   -2.7735 H   0  0  0  0  0
   17.2145   -1.2277   -1.4817 H   0  0  0  0  0
    4.1133   -0.7748    0.5994 H   0  0  0  0  0
    2.0843   -4.0003    1.5631 H   0  0  0  0  0
    3.0157   -6.2517    0.9346 H   0  0  0  0  0
    6.1424   -4.4184   -1.0516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
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 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3263322

>  <PubChem CID>
90656343

>  <Formula>
C27H34N6O2

>  <Molecular Weight>
474.609000

>  <IUPAC Name>
N-[5-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)N2CCN(CC2)CC3=CC=C(C=C3)N(C)C)NC(=O)C4=NC=CN=C4

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)N2CCN(CC2)CC3=CC=C(C=C3)N(C)C)NC(=O)C4=NC=CN=C4

>  <InChI Std. ID>
InChI=1S/C27H34N6O2/c1-20(2)35-26-10-9-23(17-24(26)30-27(34)25-18-28-11-12-29-25)33-15-13-32(14-16-33)19-21-5-7-22(8-6-21)31(3)4/h5-12,17-18,20H,13-16,19H2,1-4H3,(H,30,34)

>  <InChI Key>
AGESNOWGWUMTQX-UHFFFAOYSA-N

