
 CHEMBL172938

 59 61  0  0  0  0  0  0  0  0999 V2000
    4.2566   -0.9472   -0.0326 C   0  0  0  0  0
    4.6894   -0.1423    1.1926 C   0  0  0  0  0
    5.9297   -0.7253    1.9015 C   0  0  0  0  0
    7.1613   -0.8229    1.0496 C   0  0  0  0  0
    8.1058    0.1653    0.8471 C   0  0  0  0  0
    9.0689   -0.3234    0.0053 N   0  0  0  0  0
    8.7841   -1.6238   -0.3391 C   0  0  0  0  0
    9.4815   -2.5135   -1.1676 C   0  0  0  0  0
    8.9593   -3.8001   -1.3240 C   0  0  0  0  0
    7.7892   -4.1830   -0.6756 C   0  0  0  0  0
    7.1029   -3.2816    0.1448 C   0  0  0  0  0
    7.6029   -1.9728    0.3155 C   0  0  0  0  0
    4.8814    1.2596    0.8351 N   0  0  0  0  0
    3.8278    2.1560    0.7869 C   0  0  0  0  0
    2.6793    1.8487    1.0854 O   0  0  0  0  0
    4.2094    3.5320    0.2006 C   0  0  0  0  0
    3.2544    4.6148    0.6891 C   0  0  0  0  0
    5.5968    3.8586    0.5293 N   0  0  0  0  0
    6.3419    4.7547   -0.2109 C   0  0  0  0  0
    5.9211    5.2656   -1.2438 O   0  0  0  0  0
    7.7934    4.9065    0.2859 C   0  0  0  0  0
    8.4391    6.1893   -0.2190 C   0  0  0  0  0
    7.8368    4.8432    1.7483 N   0  0  0  0  0
    8.8915    4.2542    2.4117 C   0  0  0  0  0
    9.7902    3.6613    1.8245 O   0  0  0  0  0
    8.8735    4.3102    3.9034 C   0  0  0  0  0
    8.1372    5.2617    4.6225 C   0  0  0  0  0
    8.1255    5.2280    6.0200 C   0  0  0  0  0
    8.8572    4.2590    6.7049 C   0  0  0  0  0
    9.6157    3.3288    5.9969 C   0  0  0  0  0
    9.6267    3.3562    4.6011 C   0  0  0  0  0
    3.3061   -0.5707   -0.4273 H   0  0  0  0  0
    4.1179   -2.0033    0.2192 H   0  0  0  0  0
    4.9880   -0.8742   -0.8444 H   0  0  0  0  0
    3.8651   -0.1815    1.9170 H   0  0  0  0  0
    5.6822   -1.7205    2.2917 H   0  0  0  0  0
    6.1625   -0.1066    2.7787 H   0  0  0  0  0
    8.1866    1.1733    1.2345 H   0  0  0  0  0
    9.8829    0.1888   -0.3073 H   0  0  0  0  0
   10.3971   -2.2203   -1.6707 H   0  0  0  0  0
    9.4784   -4.5145   -1.9606 H   0  0  0  0  0
    7.4025   -5.1915   -0.8062 H   0  0  0  0  0
    6.1923   -3.5946    0.6459 H   0  0  0  0  0
    5.7066    1.4908    0.2900 H   0  0  0  0  0
    4.1301    3.4484   -0.8899 H   0  0  0  0  0
    3.2800    4.6981    1.7812 H   0  0  0  0  0
    2.2232    4.3897    0.3966 H   0  0  0  0  0
    3.5162    5.5933    0.2738 H   0  0  0  0  0
    6.0017    3.4773    1.3784 H   0  0  0  0  0
    8.3454    4.0503   -0.1212 H   0  0  0  0  0
    7.9390    7.0718    0.1945 H   0  0  0  0  0
    8.3878    6.2571   -1.3113 H   0  0  0  0  0
    9.4928    6.2361    0.0738 H   0  0  0  0  0
    7.1210    5.3458    2.2526 H   0  0  0  0  0
    7.5818    6.0509    4.1270 H   0  0  0  0  0
    7.5484    5.9628    6.5777 H   0  0  0  0  0
    8.8442    4.2339    7.7918 H   0  0  0  0  0
   10.1967    2.5800    6.5294 H   0  0  0  0  0
   10.2216    2.6229    4.0587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
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 18 19  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  1  0  0  0
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 23 24  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL172938

>  <PubChem CID>
44384061

>  <Formula>
C24H28N4O3

>  <Molecular Weight>
420.513000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-[1-(1H-indol-3-yl)propan-2-ylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)NC(=O)C(C)NC(=O)C(C)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)NC(C)CC1=CNC2=CC=CC=C21)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H28N4O3/c1-15(13-19-14-25-21-12-8-7-11-20(19)21)26-22(29)16(2)27-23(30)17(3)28-24(31)18-9-5-4-6-10-18/h4-12,14-17,25H,13H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t15?,16-,17-/m0/s1

>  <InChI Key>
FOGXNRQBQROVML-BSOSBYQFSA-N

