
 CHEMBL56369

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.7218   -0.8470   -2.7231 C   0  0  0  0  0
    1.0171   -1.5133   -1.7221 C   0  0  0  0  0
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    5.0036   -1.1024    1.2516 N   0  0  0  0  0
    5.8713   -2.1670    1.1811 C   0  0  0  0  0
    5.6017   -3.2835    1.6290 O   0  0  0  0  0
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    7.8438    0.0406    2.0921 C   0  0  0  0  0
    7.1450    0.2600    3.2646 C   0  0  0  0  0
    6.9905    1.6081    3.4343 N   0  0  0  0  0
    7.5911    2.2864    2.4004 C   0  0  0  0  0
    7.6988    3.6649    2.1754 C   0  0  0  0  0
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    8.9617    3.1552    0.1665 C   0  0  0  0  0
    8.8362    1.7794    0.4013 C   0  0  0  0  0
    8.1399    1.3320    1.5437 C   0  0  0  0  0
    7.6571   -3.1669   -0.0295 N   0  0  0  0  0
    8.7814   -3.3527   -0.7750 C   0  0  0  0  0
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   11.3721   -6.2587   -3.4636 C   0  0  0  0  0
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   12.2968   -6.1637   -5.7860 C   0  0  0  0  0
   12.5291   -5.6208   -7.0021 N   0  0  0  0  0
   11.9249   -4.4442   -7.2642 C   0  0  0  0  0
   11.1068   -3.7851   -6.3634 C   0  0  0  0  0
   10.8913   -4.3647   -5.1151 C   0  0  0  0  0
    1.4866   -1.0309   -3.7679 H   0  0  0  0  0
    0.2321   -2.2167   -1.9874 H   0  0  0  0  0
    0.7752   -1.8258    0.3880 H   0  0  0  0  0
    3.8353    0.9799   -0.7960 H   0  0  0  0  0
    3.2867    0.5647   -3.1639 H   0  0  0  0  0
    1.8000   -0.2312    2.0346 H   0  0  0  0  0
    3.1051    0.8376    1.5566 H   0  0  0  0  0
    3.3311   -2.2279    1.7989 H   0  0  0  0  0
    3.9075   -1.0549    2.9885 H   0  0  0  0  0
    5.3719   -0.1760    1.0671 H   0  0  0  0  0
    7.0873   -1.1881   -0.3358 H   0  0  0  0  0
    9.2198   -1.2083    1.0787 H   0  0  0  0  0
    8.3460   -2.0079    2.3633 H   0  0  0  0  0
    6.7440   -0.4354    3.9912 H   0  0  0  0  0
    6.5236    2.0489    4.2148 H   0  0  0  0  0
    7.2701    4.3899    2.8594 H   0  0  0  0  0
    8.5138    5.1457    0.8447 H   0  0  0  0  0
    9.5122    3.5019   -0.7047 H   0  0  0  0  0
    9.2898    1.0691   -0.2843 H   0  0  0  0  0
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   10.8786   -4.2907   -1.8098 H   0  0  0  0  0
   11.4634   -7.3471   -3.5742 H   0  0  0  0  0
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   12.8110   -7.1064   -5.6132 H   0  0  0  0  0
   12.1249   -4.0293   -8.2478 H   0  0  0  0  0
   10.6487   -2.8376   -6.6247 H   0  0  0  0  0
   10.2573   -3.8426   -4.4026 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
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 30 60  1  0  0  0
 31 32  2  0  0  0
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 32 33  1  0  0  0
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 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL56369

>  <PubChem CID>
44300355

>  <Formula>
C27H28N6O3

>  <Molecular Weight>
484.560000

>  <IUPAC Name>
3-(1H-indol-3-yl)-N-(2-phenylethyl)-2-[[(2-pyridin-3-ylacetyl)amino]carbamoylamino]propanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)NNC(=O)CC4=CN=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)NNC(=O)CC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H28N6O3/c34-25(15-20-9-6-13-28-17-20)32-33-27(36)31-24(16-21-18-30-23-11-5-4-10-22(21)23)26(35)29-14-12-19-7-2-1-3-8-19/h1-11,13,17-18,24,30H,12,14-16H2,(H,29,35)(H,32,34)(H2,31,33,36)

>  <InChI Key>
GJNHOUWECRMHAT-UHFFFAOYSA-N

