
 CHEMBL57601

 60 63  0  0  0  0  0  0  0  0999 V2000
    5.9457   -1.6138    0.1221 C   0  0  0  0  0
    4.8897   -0.6691    0.6786 C   0  0  0  0  0
    4.8468   -0.7239    2.1994 C   0  0  0  0  0
    5.2704    0.6676    0.3084 O   0  0  0  0  0
    4.3688    1.4149   -0.3680 C   0  0  0  0  0
    3.2568    1.0499   -0.7237 O   0  0  0  0  0
    4.8309    2.6680   -0.6213 N   0  0  0  0  0
    6.1553    3.1667   -0.2526 C   0  0  0  0  0
    7.2114    2.8148   -1.3075 C   0  0  0  0  0
    8.5941    3.1807   -0.8584 C   0  0  0  0  0
    9.2300    4.3835   -1.0959 C   0  0  0  0  0
   10.4550    4.3514   -0.4901 N   0  0  0  0  0
   10.6407    3.1445    0.1418 C   0  0  0  0  0
   11.7300    2.6761    0.8859 C   0  0  0  0  0
   11.6461    1.3854    1.4154 C   0  0  0  0  0
   10.5158    0.5983    1.2095 C   0  0  0  0  0
    9.4325    1.0855    0.4684 C   0  0  0  0  0
    9.4924    2.3831   -0.0797 C   0  0  0  0  0
    6.0134    4.6877   -0.0918 C   0  0  0  0  0
    5.9090    5.4562   -1.0459 O   0  0  0  0  0
    5.8549    5.0950    1.2166 N   0  0  0  0  0
    5.6005    6.4829    1.5574 C   0  0  0  0  0
    5.2429    6.6708    3.0334 C   0  0  0  0  0
    3.9210    6.0876    3.4530 C   0  0  0  0  0
    2.9943    5.4182    2.6748 C   0  0  0  0  0
    1.9317    5.0680    3.4623 N   0  0  0  0  0
    2.1316    5.5038    4.7493 C   0  0  0  0  0
    1.3114    5.3837    5.8772 C   0  0  0  0  0
    1.7724    5.9360    7.0749 C   0  0  0  0  0
    3.0063    6.5784    7.1395 C   0  0  0  0  0
    3.8147    6.6878    6.0015 C   0  0  0  0  0
    3.3712    6.1430    4.7781 C   0  0  0  0  0
    5.9802   -1.5431   -0.9705 H   0  0  0  0  0
    5.7405   -2.6517    0.4000 H   0  0  0  0  0
    6.9434   -1.3455    0.4854 H   0  0  0  0  0
    3.9101   -0.9504    0.2764 H   0  0  0  0  0
    5.8118   -0.4319    2.6290 H   0  0  0  0  0
    4.5924   -1.7261    2.5566 H   0  0  0  0  0
    4.1057   -0.0154    2.5851 H   0  0  0  0  0
    4.2291    3.2513   -1.1915 H   0  0  0  0  0
    6.4371    2.7296    0.7131 H   0  0  0  0  0
    6.9887    3.3144   -2.2593 H   0  0  0  0  0
    7.1792    1.7386   -1.5216 H   0  0  0  0  0
    8.9015    5.2645   -1.6336 H   0  0  0  0  0
   11.1278    5.1051   -0.4974 H   0  0  0  0  0
   12.6118    3.2873    1.0474 H   0  0  0  0  0
   12.4778    0.9908    1.9947 H   0  0  0  0  0
   10.4734   -0.4048    1.6265 H   0  0  0  0  0
    8.5570    0.4632    0.3143 H   0  0  0  0  0
    5.6975    4.3916    1.9296 H   0  0  0  0  0
    4.8109    6.8698    0.9029 H   0  0  0  0  0
    6.5169    7.0380    1.3252 H   0  0  0  0  0
    5.2267    7.7458    3.2515 H   0  0  0  0  0
    6.0315    6.2275    3.6554 H   0  0  0  0  0
    2.9924    5.1627    1.6229 H   0  0  0  0  0
    1.1110    4.5705    3.1454 H   0  0  0  0  0
    0.3489    4.8850    5.8284 H   0  0  0  0  0
    1.1564    5.8637    7.9683 H   0  0  0  0  0
    3.3453    7.0023    8.0815 H   0  0  0  0  0
    4.7732    7.1940    6.0645 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
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 16 48  1  0  0  0
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 19 21  1  0  0  0
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 21 22  1  0  0  0
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 24 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
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 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL57601

>  <PubChem CID>
44301357

>  <Formula>
C25H28N4O3

>  <Molecular Weight>
432.524000

>  <IUPAC Name>
propan-2-yl N-[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C25H28N4O3/c1-16(2)32-25(31)29-23(13-18-15-28-22-10-6-4-8-20(18)22)24(30)26-12-11-17-14-27-21-9-5-3-7-19(17)21/h3-10,14-16,23,27-28H,11-13H2,1-2H3,(H,26,30)(H,29,31)/t23-/m0/s1

>  <InChI Key>
IXCDIIJZUJIVRP-QHCPKHFHSA-N

