
 CHEMBL29808

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.5810   -1.6431    0.5361 C   0  0  0  0  0
    3.8493   -0.5774    0.8862 C   0  0  0  0  0
    4.0985    0.8019    0.4444 C   0  0  0  0  0
    3.6797    1.8605    1.2512 C   0  0  0  0  0
    3.8578    3.1921    0.8430 C   0  0  0  0  0
    4.4622    3.5266   -0.3799 C   0  0  0  0  0
    4.8495    2.4463   -1.1883 C   0  0  0  0  0
    4.6733    1.1108   -0.7881 C   0  0  0  0  0
    4.5974    4.8698   -0.7742 N   0  0  0  0  0
    5.0886    5.1429   -2.1430 C   0  0  0  0  0
    4.9966    6.6449   -2.4954 C   0  0  0  0  0
    5.6491    7.5611   -1.5326 N   0  0  0  0  0
    5.0622    7.2736   -0.2038 C   0  0  0  0  0
    5.1301    5.7931    0.2563 C   0  0  0  0  0
    7.1125    7.4183   -1.4891 C   0  0  0  0  0
    7.7414    7.8839   -2.7685 C   0  0  0  0  0
    8.1598    7.0822   -3.8218 C   0  0  0  0  0
    8.7001    7.8853   -4.7910 N   0  0  0  0  0
    8.6762    9.1868   -4.3810 C   0  0  0  0  0
    8.0798    9.2306   -3.1251 C   0  0  0  0  0
    7.9581   10.4941   -2.5217 C   0  0  0  0  0
    8.4504   11.5982   -3.2198 C   0  0  0  0  0
    9.0265   11.4044   -4.4686 C   0  0  0  0  0
    9.1642   10.2153   -5.0987 N   0  0  0  0  0
    4.3269   -2.6290    0.9134 H   0  0  0  0  0
    5.4480   -1.5724   -0.1115 H   0  0  0  0  0
    3.0061   -0.7180    1.5597 H   0  0  0  0  0
    3.1993    1.6687    2.2078 H   0  0  0  0  0
    3.4693    3.9670    1.4971 H   0  0  0  0  0
    5.3065    2.6047   -2.1597 H   0  0  0  0  0
    4.9801    0.3223   -1.4709 H   0  0  0  0  0
    4.4760    4.6021   -2.8750 H   0  0  0  0  0
    6.1258    4.8018   -2.2478 H   0  0  0  0  0
    5.3740    6.8069   -3.5110 H   0  0  0  0  0
    3.9336    6.9200   -2.5487 H   0  0  0  0  0
    5.5264    7.9130    0.5572 H   0  0  0  0  0
    4.0062    7.5768   -0.2311 H   0  0  0  0  0
    6.1669    5.5224    0.4905 H   0  0  0  0  0
    4.5578    5.7331    1.1875 H   0  0  0  0  0
    7.4337    6.3936   -1.2719 H   0  0  0  0  0
    7.5134    8.0429   -0.6797 H   0  0  0  0  0
    8.1110    6.0096   -3.9624 H   0  0  0  0  0
    9.0824    7.5892   -5.6764 H   0  0  0  0  0
    7.4973   10.6086   -1.5468 H   0  0  0  0  0
    8.3844   12.5942   -2.7956 H   0  0  0  0  0
    9.4150   12.2538   -5.0258 H   0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 10 33  1  0  0  0
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 11 34  1  0  0  0
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 12 15  1  0  0  0
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 14 38  1  0  0  0
 14 39  1  0  0  0
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 15 41  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
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 18 43  1  0  0  0
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 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
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 23 24  2  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL29808

>  <PubChem CID>
44278115

>  <Formula>
C20H22N4

>  <Molecular Weight>
318.424000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C=CC1=CC=C(C=C1)N2CCN(CC2)CC3=CNC4=C3C=CC=N4

>  <Isomeric SMILES>
C=CC1=CC=C(C=C1)N2CCN(CC2)CC3=CNC4=C3C=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H22N4/c1-2-16-5-7-18(8-6-16)24-12-10-23(11-13-24)15-17-14-22-20-19(17)4-3-9-21-20/h2-9,14H,1,10-13,15H2,(H,21,22)

>  <InChI Key>
HGWVDBLPHYBBTH-UHFFFAOYSA-N

