
 CHEMBL187810

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.9053    0.7623   -0.6497 C   0  0  0  0  0
    2.6905    0.3964   -1.5319 C   0  0  0  0  0
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    2.9483    1.4181    2.2001 C   0  0  0  0  0
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    5.3622    1.9829    2.2350 N   0  0  0  0  0
    5.6645    3.1045    1.5212 C   0  0  0  0  0
    4.9445    4.1901    1.6146 N   0  0  0  0  0
    5.3278    5.2536    0.8720 C   0  0  0  0  0
    4.8291    6.4626    0.7407 N   0  0  0  0  0
    5.7001    7.0861   -0.1297 C   0  0  0  0  0
    6.7224    6.3197   -0.5539 N   0  0  0  0  0
    6.4334    5.1698    0.0851 N   0  0  0  0  0
    7.1747    3.9985    0.0134 C   0  0  0  0  0
    6.7825    2.9801    0.7152 N   0  0  0  0  0
    8.2982    3.9569   -0.7761 N   0  0  0  0  0
    5.5243    8.5093   -0.5474 C   0  0  0  0  0
    6.3458    9.2168   -1.4072 C   0  0  0  0  0
    5.8121   10.5256   -1.5024 C   0  0  0  0  0
    4.6962   10.5392   -0.7009 C   0  0  0  0  0
    4.5115    9.3262   -0.1218 O   0  0  0  0  0
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    0.4612   -0.9123   -4.9314 C   0  0  0  0  0
    1.4472   -0.5791   -3.9939 C   0  0  0  0  0
    4.8115    0.7081   -1.2687 H   0  0  0  0  0
    3.8314    1.8142   -0.3578 H   0  0  0  0  0
    2.7245    1.0750   -2.3895 H   0  0  0  0  0
    1.7568    0.5968   -0.9917 H   0  0  0  0  0
    2.1379   -2.1021   -0.2198 H   0  0  0  0  0
    3.3027   -2.9471   -1.2637 H   0  0  0  0  0
    4.3357   -2.1894    0.8713 H   0  0  0  0  0
    5.1329   -1.5802   -0.5575 H   0  0  0  0  0
    3.2435   -0.6953    2.3466 H   0  0  0  0  0
    2.0735   -0.2245    1.1293 H   0  0  0  0  0
    2.0820    1.3937    2.8744 H   0  0  0  0  0
    2.7195    2.1869    1.4547 H   0  0  0  0  0
    4.3574    1.0494    3.7874 H   0  0  0  0  0
    3.9467    2.7404    3.5832 H   0  0  0  0  0
    5.6449    1.1348    1.7449 H   0  0  0  0  0
    8.9664    3.2422   -0.5110 H   0  0  0  0  0
    8.7059    4.8617   -1.0014 H   0  0  0  0  0
    7.2264    8.8286   -1.9002 H   0  0  0  0  0
    6.1933   11.3552   -2.0808 H   0  0  0  0  0
    3.9636   11.2924   -0.4463 H   0  0  0  0  0
    1.1844   -3.3031   -1.9922 H   0  0  0  0  0
   -0.5145   -3.8775   -3.6281 H   0  0  0  0  0
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    0.2667   -0.2477   -5.7688 H   0  0  0  0  0
    2.0087    0.3328   -4.1728 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  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 10  1  0  0  0
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  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL187810

>  <PubChem CID>
44394688

>  <Formula>
C21H25N9O

>  <Molecular Weight>
419.493000

>  <IUPAC Name>
2-(furan-2-yl)-5-N-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCN1CCCNC2=NC3=NC(=NN3C(=N2)N)C4=CC=CO4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CCCNC2=NC3=NC(=NN3C(=N2)N)C4=CC=CO4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)

>  <InChI Key>
ATLUGIZVRICDDK-UHFFFAOYSA-N

