
 CHEMBL2113718

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.7222    1.1081   -0.3082 C   0  0  0  0  0
   -0.8191    1.1934   -0.4399 C   0  0  0  0  0
   -1.4198    0.0021   -1.0863 N   0  0  0  0  0
   -0.8384   -1.2949   -0.6638 C   0  0  0  0  0
    0.7002   -1.2474   -0.5620 C   0  0  0  0  0
    1.2502   -0.1506    0.2612 N   0  0  0  0  0
    0.9052   -0.2593    1.6877 C   0  0  0  0  0
    1.4708   -1.5165    2.2805 C   0  0  0  0  0
    0.7642   -2.5125    2.9327 C   0  0  0  0  0
    1.6412   -3.5016    3.2950 N   0  0  0  0  0
    2.9055   -3.1653    2.8886 C   0  0  0  0  0
    2.8363   -1.9331    2.2755 C   0  0  0  0  0
    4.0439   -3.9932    3.0835 C   0  0  0  0  0
    4.9494   -4.6961    3.2551 N   0  0  0  0  0
   -2.8139    0.0180   -1.3113 C   0  0  0  0  0
   -3.5947    1.1789   -1.1542 C   0  0  0  0  0
   -4.9776    1.1922   -1.3898 C   0  0  0  0  0
   -5.6273    0.0395   -1.8071 C   0  0  0  0  0
   -4.8893   -1.1187   -2.0003 C   0  0  0  0  0
   -3.5070   -1.1212   -1.7648 C   0  0  0  0  0
    1.1613    1.2354   -1.3071 H   0  0  0  0  0
    1.0841    1.9634    0.2764 H   0  0  0  0  0
   -1.0256    2.0884   -1.0390 H   0  0  0  0  0
   -1.2598    1.3368    0.5546 H   0  0  0  0  0
   -1.2704   -1.5984    0.2977 H   0  0  0  0  0
   -1.0557   -2.0799   -1.3947 H   0  0  0  0  0
    1.0707   -2.2206   -0.2203 H   0  0  0  0  0
    1.1093   -1.1393   -1.5765 H   0  0  0  0  0
   -0.1760   -0.2234    1.8635 H   0  0  0  0  0
    1.3442    0.5869    2.2320 H   0  0  0  0  0
   -0.2906   -2.6030    3.1587 H   0  0  0  0  0
    1.3925   -4.3571    3.7758 H   0  0  0  0  0
    3.6653   -1.3916    1.8346 H   0  0  0  0  0
   -3.1542    2.1181   -0.8370 H   0  0  0  0  0
   -5.5395    2.1117   -1.2488 H   0  0  0  0  0
   -6.6973    0.0468   -1.9926 H   0  0  0  0  0
   -5.3787   -2.0257   -2.3452 H   0  0  0  0  0
   -2.9898   -2.0520   -1.9700 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 33  1  0  0  0
 13 14  3  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113718

>  <PubChem CID>
71458071

>  <Formula>
C16H18N4

>  <Molecular Weight>
266.348000

>  <IUPAC Name>
4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-2-carbonitrile

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CNC(=C2)C#N)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1CC2=CNC(=C2)C#N)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H18N4/c17-11-15-10-14(12-18-15)13-19-6-8-20(9-7-19)16-4-2-1-3-5-16/h1-5,10,12,18H,6-9,13H2

>  <InChI Key>
APOXKSCRLNZDPC-UHFFFAOYSA-N

