
 CHEMBL282829

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3226   -0.8930   -0.0317 C   0  0  0  0  0
    3.7559   -0.3834   -0.0685 C   0  0  0  0  0
    3.8132    1.1174   -0.1788 C   0  0  0  0  0
    3.8086    1.9201    0.9612 C   0  0  0  0  0
    3.8215    3.3189    0.8500 C   0  0  0  0  0
    3.8519    3.9742   -0.3926 C   0  0  0  0  0
    3.8386    3.1410   -1.5248 C   0  0  0  0  0
    3.8225    1.7416   -1.4253 C   0  0  0  0  0
    3.8274    5.3793   -0.4734 N   0  0  0  0  0
    3.7437    5.9923   -1.8183 C   0  0  0  0  0
    3.5230    7.5196   -1.7426 C   0  0  0  0  0
    4.5008    8.2587   -0.9135 N   0  0  0  0  0
    4.4744    7.6358    0.4314 C   0  0  0  0  0
    4.7111    6.1033    0.4710 C   0  0  0  0  0
    5.8677    8.2408   -1.4599 C   0  0  0  0  0
    5.9496    8.9979   -2.7511 C   0  0  0  0  0
    5.9230    8.4515   -4.0274 C   0  0  0  0  0
    6.0403    9.4689   -4.9370 N   0  0  0  0  0
    6.1793   10.6608   -4.2846 C   0  0  0  0  0
    6.1224   10.4111   -2.9181 C   0  0  0  0  0
    6.2499   11.5202   -2.0630 C   0  0  0  0  0
    6.4291   12.7748   -2.6486 C   0  0  0  0  0
    6.4676   12.8740   -4.0335 C   0  0  0  0  0
    6.3459   11.8446   -4.9022 N   0  0  0  0  0
    2.3103   -1.9848    0.0425 H   0  0  0  0  0
    1.7763   -0.6083   -0.9375 H   0  0  0  0  0
    1.7793   -0.4883    0.8289 H   0  0  0  0  0
    4.2877   -0.8366   -0.9144 H   0  0  0  0  0
    4.2883   -0.7087    0.8339 H   0  0  0  0  0
    3.7750    1.4694    1.9509 H   0  0  0  0  0
    3.7653    3.8860    1.7745 H   0  0  0  0  0
    3.8456    3.5541   -2.5281 H   0  0  0  0  0
    3.8078    1.1482   -2.3362 H   0  0  0  0  0
    2.8908    5.5741   -2.3688 H   0  0  0  0  0
    4.6563    5.7767   -2.3885 H   0  0  0  0  0
    3.4726    7.9332   -2.7548 H   0  0  0  0  0
    2.5251    7.7004   -1.3208 H   0  0  0  0  0
    5.1995    8.1340    1.0879 H   0  0  0  0  0
    3.4916    7.8444    0.8760 H   0  0  0  0  0
    5.7586    5.8812    0.2357 H   0  0  0  0  0
    4.5341    5.7951    1.5052 H   0  0  0  0  0
    6.2533    7.2247   -1.6039 H   0  0  0  0  0
    6.5474    8.7281   -0.7464 H   0  0  0  0  0
    5.8235    7.4274   -4.3605 H   0  0  0  0  0
    6.0444    9.3829   -5.9418 H   0  0  0  0  0
    6.2089   11.4061   -0.9856 H   0  0  0  0  0
    6.5352   13.6614   -2.0325 H   0  0  0  0  0
    6.6057   13.8439   -4.5055 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL282829

>  <PubChem CID>
19958507

>  <Formula>
C20H24N4

>  <Molecular Weight>
320.440000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC=C(C=C1)N2CCN(CC2)CC3=CNC4=C3C=CC=N4

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)N2CCN(CC2)CC3=CNC4=C3C=CC=N4

>  <InChI Std. ID>
InChI=1S/C20H24N4/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/h3-9,14H,2,10-13,15H2,1H3,(H,21,22)

>  <InChI Key>
FKHBXKAEVUTBRK-UHFFFAOYSA-N

