
 CHEMBL396655

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.1343    0.3333   -6.6273 C   0  0  0  0  0
    3.1604    1.0889   -6.0632 C   0  0  0  0  0
    3.4761    0.9421   -4.7115 C   0  0  0  0  0
    2.7633    0.0403   -3.9104 C   0  0  0  0  0
    1.7377   -0.7198   -4.4887 C   0  0  0  0  0
    1.4240   -0.5716   -5.8408 C   0  0  0  0  0
    3.1196   -0.1351   -2.4561 C   0  0  0  0  0
    4.1500   -1.2485   -2.2615 C   0  0  0  0  0
    4.5103   -1.4112   -0.7860 C   0  0  0  0  0
    5.5442   -2.4271   -0.5636 N   0  0  0  0  0
    5.1072   -3.8271   -0.4785 C   0  0  0  0  0
    5.3418   -4.6269   -1.7735 C   0  0  0  0  0
    4.8769   -6.0113   -1.6476 N   0  0  0  0  0
    6.9128   -2.1856   -0.5595 C   0  0  0  0  0
    7.7326   -3.0986   -0.4265 O   0  0  0  0  0
    7.4081   -0.7605   -0.6759 C   0  0  0  0  0
    7.5366   -0.1379    0.7092 C   0  0  0  0  0
    8.1328    1.2328    0.6530 C   0  0  0  0  0
    9.4781    1.5359    0.7364 C   0  0  0  0  0
    9.6217    2.8926    0.6374 N   0  0  0  0  0
    8.3928    3.4911    0.4884 C   0  0  0  0  0
    8.0615    4.8442    0.3495 C   0  0  0  0  0
    6.7089    5.1695    0.2163 C   0  0  0  0  0
    5.7296    4.1794    0.2223 C   0  0  0  0  0
    6.0789    2.8309    0.3617 C   0  0  0  0  0
    7.4366    2.4746    0.4973 C   0  0  0  0  0
    1.8903    0.4475   -7.6800 H   0  0  0  0  0
    3.7176    1.7919   -6.6771 H   0  0  0  0  0
    4.2836    1.5353   -4.2883 H   0  0  0  0  0
    1.1776   -1.4347   -3.8901 H   0  0  0  0  0
    0.6264   -1.1641   -6.2811 H   0  0  0  0  0
    2.2100   -0.3572   -1.8835 H   0  0  0  0  0
    3.5040    0.8120   -2.0571 H   0  0  0  0  0
    5.0531   -1.0350   -2.8468 H   0  0  0  0  0
    3.7454   -2.1897   -2.6504 H   0  0  0  0  0
    3.6244   -1.6877   -0.2022 H   0  0  0  0  0
    4.8497   -0.4538   -0.3821 H   0  0  0  0  0
    4.0473   -3.8541   -0.1992 H   0  0  0  0  0
    5.6614   -4.3003    0.3425 H   0  0  0  0  0
    6.4040   -4.6327   -2.0387 H   0  0  0  0  0
    4.8106   -4.1587   -2.6068 H   0  0  0  0  0
    5.4355   -6.4796   -0.9326 H   0  0  0  0  0
    5.0817   -6.5033   -2.5175 H   0  0  0  0  0
    6.7711   -0.1653   -1.3358 H   0  0  0  0  0
    8.3859   -0.7948   -1.1732 H   0  0  0  0  0
    8.1619   -0.7771    1.3468 H   0  0  0  0  0
    6.5589   -0.0955    1.2039 H   0  0  0  0  0
   10.3440    0.8978    0.8566 H   0  0  0  0  0
   10.5011    3.3893    0.6683 H   0  0  0  0  0
    8.8224    5.6178    0.3464 H   0  0  0  0  0
    6.4185    6.2121    0.1086 H   0  0  0  0  0
    4.6830    4.4556    0.1208 H   0  0  0  0  0
    5.3057    2.0697    0.3700 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL396655

>  <PubChem CID>
9946358

>  <Formula>
C22H27N3O

>  <Molecular Weight>
349.478000

>  <IUPAC Name>
N-(2-aminoethyl)-3-(1H-indol-3-yl)-N-(3-phenylpropyl)propanamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCN(CCN)C(=O)CCC2=CNC3=CC=CC=C32

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCN(CCN)C(=O)CCC2=CNC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C22H27N3O/c23-14-16-25(15-6-9-18-7-2-1-3-8-18)22(26)13-12-19-17-24-21-11-5-4-10-20(19)21/h1-5,7-8,10-11,17,24H,6,9,12-16,23H2

>  <InChI Key>
DIESRRMGUFIAAC-UHFFFAOYSA-N

