
 CHEMBL293956

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.6972    1.0861   -0.3940 C   0  0  0  0  0
   -0.8547    1.1617   -0.3392 C   0  0  0  0  0
   -1.4418   -0.0840   -0.8662 N   0  0  0  0  0
   -0.9235   -1.2990   -0.2236 C   0  0  0  0  0
    0.6164   -1.3156   -0.3316 C   0  0  0  0  0
    1.3212   -0.1238    0.2112 N   0  0  0  0  0
    1.2669   -0.0433    1.6793 C   0  0  0  0  0
    1.9808   -1.1807    2.3379 C   0  0  0  0  0
    1.7436   -1.8147    3.5385 C   0  0  0  0  0
    2.6667   -2.8833    3.6460 C   0  0  0  0  0
    3.4495   -2.8907    2.5063 C   0  0  0  0  0
    3.0751   -1.7900    1.7661 N   0  0  0  0  0
    4.4824   -3.7151    1.9865 C   0  0  0  0  0
    4.6433   -5.0251    2.2659 C   0  0  0  0  0
    3.7782   -5.7773    3.1105 C   0  0  0  0  0
    3.0862   -6.4074    3.7974 N   0  0  0  0  0
    5.7269   -5.7218    1.6558 C   0  0  0  0  0
    6.6142   -6.2675    1.1447 N   0  0  0  0  0
   -2.7518   -0.0559   -1.3350 C   0  0  0  0  0
   -3.1305    0.8797   -2.3118 C   0  0  0  0  0
   -4.4088    0.8782   -2.8812 C   0  0  0  0  0
   -5.3479   -0.0642   -2.4799 C   0  0  0  0  0
   -5.0076   -0.9954   -1.5057 C   0  0  0  0  0
   -3.7249   -0.9885   -0.9437 C   0  0  0  0  0
    0.9989    1.1132   -1.4498 H   0  0  0  0  0
    1.1223    1.9929    0.0543 H   0  0  0  0  0
   -1.1672    2.0436   -0.9084 H   0  0  0  0  0
   -1.1892    1.3134    0.6948 H   0  0  0  0  0
   -1.2409   -1.3452    0.8251 H   0  0  0  0  0
   -1.2922   -2.1988   -0.7307 H   0  0  0  0  0
    0.9943   -2.2420    0.1129 H   0  0  0  0  0
    0.8825   -1.3866   -1.3955 H   0  0  0  0  0
    0.2374    0.0065    2.0516 H   0  0  0  0  0
    1.7686    0.8773    2.0062 H   0  0  0  0  0
    0.9700   -1.5569    4.2509 H   0  0  0  0  0
    2.7185   -3.5804    4.4732 H   0  0  0  0  0
    3.4453   -1.5122    0.8648 H   0  0  0  0  0
    5.1818   -3.2474    1.2915 H   0  0  0  0  0
   -2.4054    1.5960   -2.6886 H   0  0  0  0  0
   -4.6567    1.6006   -3.6539 H   0  0  0  0  0
   -6.3359   -0.0793   -2.9309 H   0  0  0  0  0
   -5.7334   -1.7385   -1.1863 H   0  0  0  0  0
   -3.5065   -1.7344   -0.1852 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  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
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  3  0  0  0
 17 18  3  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293956

>  <PubChem CID>
15467369

>  <Formula>
C19H19N5

>  <Molecular Weight>
317.396000

>  <IUPAC Name>
2-[[5-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]methylidene]propanedinitrile

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(N2)C=C(C#N)C#N)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(N2)C=C(C#N)C#N)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H19N5/c20-13-16(14-21)12-17-6-7-18(22-17)15-23-8-10-24(11-9-23)19-4-2-1-3-5-19/h1-7,12,22H,8-11,15H2

>  <InChI Key>
FMWVLGRDWGHGJV-UHFFFAOYSA-N

