
 CHEMBL559013

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.2928    0.1437   -0.3108 C   0  0  0  0  0
    1.5610    0.8687   -1.4624 C   0  0  0  0  0
    0.4571    0.0869   -2.0282 N   0  0  0  0  0
    0.5507   -1.3653   -1.8777 C   0  0  0  0  0
    0.9530   -1.8208   -0.4543 C   0  0  0  0  0
    1.4353   -0.7713    0.4795 N   0  0  0  0  0
    0.3181   -0.0473    1.1749 C   0  0  0  0  0
   -0.6778   -0.9597    1.8230 C   0  0  0  0  0
   -1.4497   -1.6730    2.3126 N   0  0  0  0  0
    0.8579    0.9102    2.2336 C   0  0  0  0  0
    0.8348    2.2856    2.0209 C   0  0  0  0  0
    1.3057    3.2066    2.8924 N   0  0  0  0  0
    1.7991    2.7423    4.0579 C   0  0  0  0  0
    1.8609    1.3985    4.3817 C   0  0  0  0  0
    1.3987    0.4715    3.4503 C   0  0  0  0  0
   -0.4844    0.5966   -2.9190 C   0  0  0  0  0
   -1.2558   -0.1452   -3.5349 O   0  0  0  0  0
   -0.5816    2.1103   -3.0962 C   0  0  0  0  0
   -1.4979    2.7282   -2.0839 C   0  0  0  0  0
   -2.8209    2.3867   -1.8692 C   0  0  0  0  0
   -3.3116    3.1555   -0.8512 N   0  0  0  0  0
   -2.3346    4.0035   -0.3877 C   0  0  0  0  0
   -2.3791    4.9394    0.6522 C   0  0  0  0  0
   -1.2234    5.6816    0.9052 C   0  0  0  0  0
   -0.0785    5.5097    0.1323 C   0  0  0  0  0
   -0.0539    4.5755   -0.9107 C   0  0  0  0  0
   -1.1964    3.7882   -1.1672 C   0  0  0  0  0
    3.1098   -0.4527   -0.7418 H   0  0  0  0  0
    2.8019    0.8741    0.3281 H   0  0  0  0  0
    2.2643    1.0904   -2.2732 H   0  0  0  0  0
    1.1643    1.8179   -1.0978 H   0  0  0  0  0
   -0.3965   -1.8430   -2.1501 H   0  0  0  0  0
    1.3045   -1.7030   -2.5998 H   0  0  0  0  0
    0.1446   -2.4191   -0.0206 H   0  0  0  0  0
    1.7685   -2.5492   -0.5678 H   0  0  0  0  0
   -0.2624    0.5354    0.4491 H   0  0  0  0  0
    0.4275    2.7061    1.1084 H   0  0  0  0  0
    2.1516    3.5032    4.7481 H   0  0  0  0  0
    2.2570    1.0792    5.3392 H   0  0  0  0  0
    1.4481   -0.5895    3.6871 H   0  0  0  0  0
   -0.9775    2.3005   -4.1019 H   0  0  0  0  0
    0.4127    2.5643   -3.0816 H   0  0  0  0  0
   -3.4500    1.6504   -2.3552 H   0  0  0  0  0
   -4.2536    3.1103   -0.4869 H   0  0  0  0  0
   -3.2727    5.0828    1.2514 H   0  0  0  0  0
   -1.2175    6.4018    1.7206 H   0  0  0  0  0
    0.8112    6.0946    0.3536 H   0  0  0  0  0
    0.8510    4.4517   -1.4971 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  3  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559013

>  <PubChem CID>
10428543

>  <Formula>
C21H21N5O

>  <Molecular Weight>
359.433000

>  <IUPAC Name>
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H21N5O/c22-13-20(16-4-3-7-23-14-16)25-8-10-26(11-9-25)21(27)12-17-15-24-19-6-2-1-5-18(17)19/h1-7,14-15,20,24H,8-12H2

>  <InChI Key>
AHYCZKBAGLLOFG-UHFFFAOYSA-N

