
 CHEMBL292766

 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.4121   -1.5751    1.2931 C   0  0  0  0  0
   -0.8142   -0.3161    1.3069 C   0  0  0  0  0
    0.5769   -0.2021    1.2927 C   0  0  0  0  0
    1.3825   -1.3486    1.2683 C   0  0  0  0  0
    0.7713   -2.6094    1.2468 C   0  0  0  0  0
   -0.6199   -2.7213    1.2617 C   0  0  0  0  0
    2.8875   -1.2265    1.2288 C   0  0  0  0  0
    3.4069   -1.1739   -0.2073 C   0  0  0  0  0
    4.8427   -0.9907   -0.3039 N   0  0  0  0  0
    5.7425   -1.9924   -0.0071 C   0  0  0  0  0
    5.4108   -3.0533    0.5204 O   0  0  0  0  0
    7.2058   -1.6700   -0.3759 C   0  0  0  0  0
    7.9073   -0.8334    0.6973 C   0  0  0  0  0
    7.4819    0.5999    0.7433 C   0  0  0  0  0
    7.8965    1.6115   -0.1028 C   0  0  0  0  0
    7.3055    2.7788    0.3031 N   0  0  0  0  0
    6.4988    2.5487    1.3921 C   0  0  0  0  0
    5.7094    3.4353    2.1347 C   0  0  0  0  0
    4.9879    2.9138    3.2126 C   0  0  0  0  0
    5.0566    1.5617    3.5347 C   0  0  0  0  0
    5.8549    0.6914    2.7853 C   0  0  0  0  0
    6.5904    1.1907    1.6929 C   0  0  0  0  0
    7.9206   -2.9282   -0.5517 N   0  0  0  0  0
    8.0390   -3.5314   -1.7639 C   0  0  0  0  0
    7.6321   -3.0712   -2.8168 O   0  0  0  0  0
    8.7581   -4.6666   -1.6084 O   0  0  0  0  0
    9.2671   -5.2416   -2.8174 C   0  0  0  0  0
   10.7312   -4.9000   -3.0208 C   0  0  0  0  0
   11.3200   -3.7565   -2.4571 C   0  0  0  0  0
   12.6612   -3.4532   -2.6937 C   0  0  0  0  0
   13.4336   -4.2813   -3.5003 C   0  0  0  0  0
   12.8624   -5.4129   -4.0783 C   0  0  0  0  0
   11.5196   -5.7192   -3.8430 C   0  0  0  0  0
   -2.4954   -1.6633    1.3057 H   0  0  0  0  0
   -1.4319    0.5776    1.3289 H   0  0  0  0  0
    1.0294    0.7870    1.3020 H   0  0  0  0  0
    1.3784   -3.5126    1.2178 H   0  0  0  0  0
   -1.0848   -3.7034    1.2486 H   0  0  0  0  0
    3.3331   -2.0669    1.7763 H   0  0  0  0  0
    3.1922   -0.3263    1.7749 H   0  0  0  0  0
    2.9493   -0.3378   -0.7481 H   0  0  0  0  0
    3.1484   -2.0950   -0.7440 H   0  0  0  0  0
    5.1877   -0.1093   -0.6675 H   0  0  0  0  0
    7.2049   -1.1386   -1.3358 H   0  0  0  0  0
    8.9911   -0.8504    0.5125 H   0  0  0  0  0
    7.7710   -1.2959    1.6829 H   0  0  0  0  0
    8.5770    1.6044   -0.9455 H   0  0  0  0  0
    7.4478    3.6839   -0.1242 H   0  0  0  0  0
    5.6581    4.4925    1.8914 H   0  0  0  0  0
    4.3667    3.5759    3.8114 H   0  0  0  0  0
    4.4865    1.1740    4.3760 H   0  0  0  0  0
    5.8968   -0.3635    3.0471 H   0  0  0  0  0
    8.0764   -3.5290    0.2490 H   0  0  0  0  0
    8.6914   -4.9486   -3.7039 H   0  0  0  0  0
    9.1628   -6.3265   -2.7062 H   0  0  0  0  0
   10.7431   -3.0833   -1.8297 H   0  0  0  0  0
   13.1018   -2.5646   -2.2444 H   0  0  0  0  0
   14.4775   -4.0426   -3.6840 H   0  0  0  0  0
   13.4624   -6.0566   -4.7157 H   0  0  0  0  0
   11.0905   -6.6022   -4.3109 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
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 23 24  1  0  0  0
 23 53  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL292766

>  <PubChem CID>
44301871

>  <Formula>
C27H27N3O3

>  <Molecular Weight>
441.531000

>  <IUPAC Name>
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H27N3O3/c31-26(28-16-15-20-9-3-1-4-10-20)25(17-22-18-29-24-14-8-7-13-23(22)24)30-27(32)33-19-21-11-5-2-6-12-21/h1-14,18,25,29H,15-17,19H2,(H,28,31)(H,30,32)/t25-/m0/s1

>  <InChI Key>
GTTXOKRFAXQYEU-VWLOTQADSA-N

