
 CHEMBL56118

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.7563    1.0553   -0.2989 C   0  0  0  0  0
   -0.7921    1.1448   -0.2649 C   0  0  0  0  0
   -1.4042   -0.0917   -0.7991 N   0  0  0  0  0
   -0.8691   -1.3273   -0.1994 C   0  0  0  0  0
    0.6742   -1.3388   -0.2907 C   0  0  0  0  0
    1.3504   -0.1602    0.3148 N   0  0  0  0  0
    1.2149   -0.1201    1.7776 C   0  0  0  0  0
    1.9256   -1.2685    2.4164 C   0  0  0  0  0
    1.4591   -2.2917    3.2211 C   0  0  0  0  0
    2.5549   -3.1421    3.5101 C   0  0  0  0  0
    3.6654   -2.6062    2.8928 C   0  0  0  0  0
    3.2738   -1.4716    2.2299 N   0  0  0  0  0
    2.5314   -4.3461    4.2814 C   0  0  0  0  0
    2.5025   -5.3258    4.9021 N   0  0  0  0  0
   -2.7920    0.0003   -0.9810 C   0  0  0  0  0
   -3.2965    0.8728   -1.9598 C   0  0  0  0  0
   -4.6686    0.9924   -2.2003 C   0  0  0  0  0
   -5.5715    0.2396   -1.4579 C   0  0  0  0  0
   -5.0987   -0.6330   -0.4831 C   0  0  0  0  0
   -3.7231   -0.7541   -0.2530 C   0  0  0  0  0
    1.0780    1.0841   -1.3488 H   0  0  0  0  0
    1.1843    1.9542    0.1620 H   0  0  0  0  0
   -1.0855    2.0206   -0.8558 H   0  0  0  0  0
   -1.1345    1.3141    0.7639 H   0  0  0  0  0
   -1.1763   -1.4194    0.8490 H   0  0  0  0  0
   -1.2492   -2.2017   -0.7418 H   0  0  0  0  0
    1.0583   -2.2727    0.1347 H   0  0  0  0  0
    0.9590   -1.3732   -1.3513 H   0  0  0  0  0
    0.1698   -0.1013    2.1060 H   0  0  0  0  0
    1.6769    0.8007    2.1585 H   0  0  0  0  0
    0.4334   -2.4227    3.5437 H   0  0  0  0  0
    4.6945   -2.9399    2.8533 H   0  0  0  0  0
    3.8638   -0.8879    1.6478 H   0  0  0  0  0
   -2.6073    1.4480   -2.5734 H   0  0  0  0  0
   -5.0256    1.6655   -2.9749 H   0  0  0  0  0
   -6.6385    0.3271   -1.6427 H   0  0  0  0  0
   -5.7983   -1.2252    0.1009 H   0  0  0  0  0
   -3.4024   -1.4420    0.5224 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  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 32  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>
CHEMBL56118

>  <PubChem CID>
44301054

>  <Formula>
C16H18N4

>  <Molecular Weight>
266.348000

>  <IUPAC Name>
5-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrole-3-carbonitrile

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CC(=CN2)C#N)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC(=CN2)C#N)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H18N4/c17-11-14-10-15(18-12-14)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>
IKBANCXZZJPIEB-UHFFFAOYSA-N

