
 CHEMBL104201

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.6862    1.5521   -0.0618 C   0  0  0  0  0
   -0.8044    1.4003    0.2201 C   0  0  0  0  0
   -1.3957    0.2307   -0.4464 N   0  0  0  0  0
   -0.6713   -1.0212   -0.1682 C   0  0  0  0  0
    0.8501   -0.9366   -0.3036 C   0  0  0  0  0
    1.4694    0.3067    0.3424 C   0  0  0  0  0
    1.6891    0.2350    1.7897 N   0  0  0  0  0
    0.8313   -0.2266    2.7503 C   0  0  0  0  0
    1.4245   -0.0759    3.9839 C   0  0  0  0  0
    2.6934    0.5062    3.7737 C   0  0  0  0  0
    2.8247    0.7071    2.4151 C   0  0  0  0  0
    3.6812    0.8952    4.7276 C   0  0  0  0  0
    3.9339    0.3575    5.9386 C   0  0  0  0  0
    3.2410   -0.7694    6.4577 C   0  0  0  0  0
    2.6790   -1.6872    6.8997 N   0  0  0  0  0
    4.9629    0.9270    6.7403 C   0  0  0  0  0
    5.8028    1.4096    7.3793 N   0  0  0  0  0
   -2.8097    0.0477   -0.0352 C   0  0  0  0  0
   -3.7360    1.1901   -0.3909 C   0  0  0  0  0
   -4.3400    1.2513   -1.6533 C   0  0  0  0  0
   -5.2117    2.2949   -1.9701 C   0  0  0  0  0
   -5.4741    3.2964   -1.0362 C   0  0  0  0  0
   -4.8700    3.2542    0.2181 C   0  0  0  0  0
   -4.0116    2.2032    0.5422 C   0  0  0  0  0
    0.8287    1.7312   -1.1362 H   0  0  0  0  0
    1.0697    2.4399    0.4556 H   0  0  0  0  0
   -1.2817    2.3138   -0.1526 H   0  0  0  0  0
   -0.9771    1.3691    1.3020 H   0  0  0  0  0
   -0.9255   -1.4090    0.8226 H   0  0  0  0  0
   -1.0209   -1.7860   -0.8745 H   0  0  0  0  0
    1.3075   -1.8493    0.0976 H   0  0  0  0  0
    1.0899   -0.9154   -1.3757 H   0  0  0  0  0
    2.4809    0.4013   -0.0785 H   0  0  0  0  0
   -0.1480   -0.6126    2.5205 H   0  0  0  0  0
    0.9515   -0.3465    4.9198 H   0  0  0  0  0
    3.6283    1.1451    1.8358 H   0  0  0  0  0
    4.3071    1.7326    4.4130 H   0  0  0  0  0
   -2.8752   -0.1393    1.0463 H   0  0  0  0  0
   -3.2106   -0.8567   -0.5138 H   0  0  0  0  0
   -4.1374    0.4797   -2.3924 H   0  0  0  0  0
   -5.6855    2.3269   -2.9475 H   0  0  0  0  0
   -6.1483    4.1108   -1.2871 H   0  0  0  0  0
   -5.0672    4.0381    0.9444 H   0  0  0  0  0
   -3.5492    2.1819    1.5264 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 18  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
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 16 17  3  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL104201

>  <PubChem CID>
44336571

>  <Formula>
C20H20N4

>  <Molecular Weight>
316.408000

>  <IUPAC Name>
2-[[1-(1-benzylpiperidin-4-yl)pyrrol-3-yl]methylidene]propanedinitrile

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1N2C=CC(=C2)C=C(C#N)C#N)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1N2C=CC(=C2)C=C(C#N)C#N)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H20N4/c21-13-19(14-22)12-18-6-11-24(16-18)20-7-9-23(10-8-20)15-17-4-2-1-3-5-17/h1-6,11-12,16,20H,7-10,15H2

>  <InChI Key>
BUGYAANIQPCORQ-UHFFFAOYSA-N

