
 CHEMBL119145

 52 55  0  0  0  0  0  0  0  0999 V2000
   10.2218   -2.6337    2.1281 C   0  0  0  0  0
    9.7640   -1.3280    1.9621 C   0  0  0  0  0
    9.1102   -0.9611    0.7852 C   0  0  0  0  0
    8.9162   -1.8963   -0.2417 C   0  0  0  0  0
    9.3678   -3.2110   -0.0579 C   0  0  0  0  0
   10.0211   -3.5755    1.1204 C   0  0  0  0  0
    8.1955   -1.5016   -1.5088 C   0  0  0  0  0
    6.7733   -1.7260   -1.4112 N   0  0  0  0  0
    6.1382   -2.8796   -1.7737 C   0  0  0  0  0
    6.6630   -3.8775   -2.2502 O   0  0  0  0  0
    4.6356   -2.7160   -1.5127 C   0  0  0  0  0
    4.6297   -1.3852   -0.9551 N   0  0  0  0  0
    5.8858   -0.8264   -0.9106 C   0  0  0  0  0
    6.1144    0.2943   -0.4879 O   0  0  0  0  0
    3.8162   -2.7784   -2.7957 C   0  0  0  0  0
    3.5862   -4.2159   -3.2693 C   0  0  0  0  0
    2.8377   -4.2395   -4.5804 C   0  0  0  0  0
    1.4323   -4.2741   -4.5947 C   0  0  0  0  0
    0.7395   -4.2666   -5.8244 C   0  0  0  0  0
    1.4806   -4.2173   -7.0042 C   0  0  0  0  0
    2.8785   -4.1770   -7.0201 C   0  0  0  0  0
    3.5416   -4.1876   -5.7891 C   0  0  0  0  0
    0.5838   -4.2191   -8.0463 N   0  0  0  0  0
   -0.6978   -4.2665   -7.5687 C   0  0  0  0  0
   -0.6459   -4.2974   -6.1883 C   0  0  0  0  0
   -1.8172   -4.3526   -5.2571 C   0  0  0  0  0
   -2.3024   -2.9544   -4.8574 C   0  0  0  0  0
   -3.4458   -3.0212   -3.9452 N   0  0  0  0  0
   10.7300   -2.9186    3.0455 H   0  0  0  0  0
    9.9116   -0.5948    2.7508 H   0  0  0  0  0
    8.7457    0.0593    0.6752 H   0  0  0  0  0
    9.2090   -3.9600   -0.8321 H   0  0  0  0  0
   10.3705   -4.5962    1.2532 H   0  0  0  0  0
    8.5950   -2.0752   -2.3537 H   0  0  0  0  0
    8.3775   -0.4416   -1.7230 H   0  0  0  0  0
    4.2999   -3.4151   -0.7416 H   0  0  0  0  0
    3.8261   -0.8913   -0.5892 H   0  0  0  0  0
    4.3125   -2.1991   -3.5862 H   0  0  0  0  0
    2.8433   -2.2959   -2.6307 H   0  0  0  0  0
    3.0221   -4.7767   -2.5134 H   0  0  0  0  0
    4.5356   -4.7488   -3.3933 H   0  0  0  0  0
    0.8727   -4.3074   -3.6641 H   0  0  0  0  0
    3.4360   -4.1384   -7.9500 H   0  0  0  0  0
    4.6300   -4.1541   -5.7822 H   0  0  0  0  0
    0.8421   -4.1910   -9.0226 H   0  0  0  0  0
   -1.5382   -4.2764   -8.2500 H   0  0  0  0  0
   -1.5459   -4.9242   -4.3605 H   0  0  0  0  0
   -2.6341   -4.9049   -5.7399 H   0  0  0  0  0
   -2.5903   -2.3852   -5.7492 H   0  0  0  0  0
   -1.4935   -2.4002   -4.3678 H   0  0  0  0  0
   -4.2232   -3.4899   -4.4094 H   0  0  0  0  0
   -3.7659   -2.0742   -3.7450 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
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 12 13  1  0  0  0
 12 37  1  0  0  0
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 15 16  1  0  0  0
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 15 39  1  0  0  0
 16 17  1  0  0  0
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 16 41  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
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 19 20  2  0  0  0
 20 23  1  0  0  0
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 23 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL119145

>  <PubChem CID>
10407193

>  <Formula>
C22H24N4O2

>  <Molecular Weight>
376.460000

>  <IUPAC Name>
5-[2-[3-(2-aminoethyl)-1H-indol-5-yl]ethyl]-3-benzylimidazolidine-2,4-dione

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=O)C(NC2=O)CCC3=CC4=C(C=C3)NC=C4CCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=O)C(NC2=O)CCC3=CC4=C(C=C3)NC=C4CCN

>  <InChI Std. ID>
InChI=1S/C22H24N4O2/c23-11-10-17-13-24-19-8-6-15(12-18(17)19)7-9-20-21(27)26(22(28)25-20)14-16-4-2-1-3-5-16/h1-6,8,12-13,20,24H,7,9-11,14,23H2,(H,25,28)

>  <InChI Key>
ACBXQEAUXYCGPA-UHFFFAOYSA-N

