
 CHEMBL3675728

 62 65  0  0  0  0  0  0  0  0999 V2000
    2.7165    3.9146    4.2015 C   0  0  0  0  0
    1.8971    2.9930    3.3073 C   0  0  0  0  0
    0.6577    3.6252    2.7537 C   0  0  0  0  0
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   -1.0168    4.2862    1.4562 C   0  0  0  0  0
    0.0903    3.4567    1.4598 C   0  0  0  0  0
    0.5876    2.6302    0.3265 C   0  0  0  0  0
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    0.6960    0.2209    1.1143 C   0  0  0  0  0
    0.1500   -1.0640    1.2135 C   0  0  0  0  0
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   -2.3276   -3.3016   -0.2194 C   0  0  0  0  0
   -2.7705   -4.7133   -0.0974 C   0  0  0  0  0
   -2.1070   -5.5202    0.5488 O   0  0  0  0  0
   -3.9271   -5.0491   -0.7930 N   0  0  0  0  0
   -5.0176   -4.0906   -1.0221 C   0  0  0  0  0
   -5.9856   -4.5401   -2.1340 C   0  0  0  0  0
   -6.4759   -5.9262   -2.0164 N   0  0  0  0  0
   -5.3231   -6.8356   -1.8521 C   0  0  0  0  0
   -4.3440   -6.4511   -0.7265 C   0  0  0  0  0
   -7.4405   -6.0734   -0.9287 C   0  0  0  0  0
   -3.8870    5.7552   -0.2768 C   0  0  0  0  0
   -2.1338    6.3343    4.4348 C   0  0  0  0  0
    3.6362    3.4134    4.5197 H   0  0  0  0  0
    2.1604    4.1950    5.1025 H   0  0  0  0  0
    2.9934    4.8343    3.6749 H   0  0  0  0  0
    1.6162    2.0952    3.8701 H   0  0  0  0  0
    2.5421    2.6647    2.4847 H   0  0  0  0  0
   -3.8589    6.7442    2.2885 H   0  0  0  0  0
    1.6817    2.5758    0.3184 H   0  0  0  0  0
    0.2946    3.0585   -0.6397 H   0  0  0  0  0
    1.6882    0.4021    1.5201 H   0  0  0  0  0
    0.7312   -1.8476    1.6954 H   0  0  0  0  0
   -2.8355   -0.4809   -0.3095 H   0  0  0  0  0
   -1.8763    1.7667   -0.4850 H   0  0  0  0  0
   -1.3982   -3.2687    1.6771 H   0  0  0  0  0
   -2.5197   -2.8010   -1.1590 H   0  0  0  0  0
   -4.6263   -3.1031   -1.2783 H   0  0  0  0  0
   -5.5507   -3.9804   -0.0698 H   0  0  0  0  0
   -6.8303   -3.8427   -2.1914 H   0  0  0  0  0
   -5.4657   -4.4528   -3.0974 H   0  0  0  0  0
   -5.6709   -7.8655   -1.7060 H   0  0  0  0  0
   -4.7713   -6.8428   -2.8017 H   0  0  0  0  0
   -4.7997   -6.6146    0.2572 H   0  0  0  0  0
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   -4.3772    4.8401   -0.6214 H   0  0  0  0  0
   -3.3747    6.2255   -1.1213 H   0  0  0  0  0
   -2.9813    7.0128    4.5802 H   0  0  0  0  0
   -1.2185    6.9044    4.6265 H   0  0  0  0  0
   -2.2148    5.5404    5.1849 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 21 22  2  0  0  0
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 24 25  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675728

>  <PubChem CID>
86766089

>  <Formula>
C25H31N5O

>  <Molecular Weight>
417.557000

>  <IUPAC Name>
(E)-3-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C=CC(=O)N4CCN(CC4)C)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)/C=C/C(=O)N4CCN(CC4)C)C)C

>  <InChI Std. ID>
InChI=1S/C25H31N5O/c1-5-23-22(25-26-18(2)16-19(3)30(25)27-23)17-21-8-6-20(7-9-21)10-11-24(31)29-14-12-28(4)13-15-29/h6-11,16H,5,12-15,17H2,1-4H3/b11-10+

>  <InChI Key>
LESNPAAGHHFDTM-ZHACJKMWSA-N

