
 CHEMBL460644

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.8853    1.3440   -0.8831 C   0  0  0  0  0
   -0.5839    1.6578   -1.2602 C   0  0  0  0  0
   -1.1414    0.6348   -2.1534 N   0  0  0  0  0
   -0.8662   -0.7655   -1.8038 C   0  0  0  0  0
    0.6136   -0.9668   -1.4147 C   0  0  0  0  0
    1.1348   -0.0321   -0.3888 N   0  0  0  0  0
    0.5185   -0.2177    0.9360 C   0  0  0  0  0
    0.8123   -1.5786    1.4906 C   0  0  0  0  0
    2.0609   -2.1354    1.7246 C   0  0  0  0  0
    1.8857   -3.3981    2.2252 N   0  0  0  0  0
    0.5521   -3.6714    2.3391 C   0  0  0  0  0
   -0.1530   -2.5580    1.8950 C   0  0  0  0  0
   -1.5572   -2.6347    1.9329 C   0  0  0  0  0
   -2.1313   -3.8140    2.4085 C   0  0  0  0  0
   -1.3015   -4.8493    2.8183 C   0  0  0  0  0
    0.0509   -4.8304    2.8050 N   0  0  0  0  0
   -2.4704    0.8593   -2.5239 C   0  0  0  0  0
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   -3.1723   -0.1546   -3.0600 N   0  0  0  0  0
    1.5131    1.5003   -1.7708 H   0  0  0  0  0
    1.2372    2.0760   -0.1454 H   0  0  0  0  0
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    0.7737   -2.0089   -1.1161 H   0  0  0  0  0
    1.2270   -0.8391   -2.3175 H   0  0  0  0  0
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    0.9407    0.5164    1.6350 H   0  0  0  0  0
    3.0531   -1.7380    1.5554 H   0  0  0  0  0
    2.6122   -4.0504    2.4788 H   0  0  0  0  0
   -2.1789   -1.8091    1.6044 H   0  0  0  0  0
   -3.2092   -3.9224    2.4575 H   0  0  0  0  0
   -1.7331   -5.7756    3.1904 H   0  0  0  0  0
   -4.6683    3.2740   -2.5520 H   0  0  0  0  0
   -6.0860    1.4670   -3.5765 H   0  0  0  0  0
   -4.9647   -0.7657   -3.8655 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 24  1  0  0  0
  2  3  1  0  0  0
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  2 26  1  0  0  0
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  3 17  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
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  5 30  1  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL460644

>  <PubChem CID>
22065962

>  <Formula>
C16H18N6

>  <Molecular Weight>
294.362000

>  <IUPAC Name>
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C16H18N6/c1-3-14-13(11-20-15(14)17-4-1)12-21-7-9-22(10-8-21)16-18-5-2-6-19-16/h1-6,11H,7-10,12H2,(H,17,20)

>  <InChI Key>
AWKDBQYMZZKKJX-UHFFFAOYSA-N

