
 CHEMBL138212

 96 99  0  0  0  0  0  0  0  0999 V2000
    6.8417    7.4529   -7.8263 C   0  0  0  0  0
    6.9273    8.5208   -6.7760 C   0  0  0  0  0
    6.8842    9.7126   -7.0795 O   0  0  0  0  0
    7.0190    8.1980   -5.4596 N   0  0  0  0  0
    7.1188    6.9113   -4.7493 C   0  0  0  0  0
    6.0853    5.8612   -5.1937 C   0  0  0  0  0
    6.0270    4.6919   -4.2693 C   0  0  0  0  0
    5.2815    4.4306   -3.1410 C   0  0  0  0  0
    5.5895    3.1955   -2.6305 N   0  0  0  0  0
    6.5059    2.7048   -3.4322 C   0  0  0  0  0
    6.8114    3.5760   -4.4370 N   0  0  0  0  0
    8.5533    6.3546   -4.8438 C   0  0  0  0  0
    8.8961    5.6252   -5.7820 O   0  0  0  0  0
    9.5188    6.6759   -3.9388 N   0  0  0  0  0
    9.5066    7.4327   -2.6685 C   0  0  0  0  0
    9.0092    8.8781   -2.8327 C   0  0  0  0  0
    9.5294    9.8119   -1.7638 C   0  0  0  0  0
   10.7627   10.4563   -1.9294 C   0  0  0  0  0
   11.2351   11.3372   -0.9564 C   0  0  0  0  0
   10.4863   11.5750    0.1945 C   0  0  0  0  0
    9.2653   10.9282    0.3755 C   0  0  0  0  0
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    8.7088    6.6539   -1.6037 C   0  0  0  0  0
    7.5068    6.8762   -1.4178 O   0  0  0  0  0
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   10.6148    5.1273   -0.7060 C   0  0  0  0  0
   11.3288    4.6956   -1.9947 C   0  0  0  0  0
   12.5395    3.8027   -1.6860 C   0  0  0  0  0
   13.2514    3.3489   -2.9588 C   0  0  0  0  0
   14.4913    2.6622   -2.6130 N   0  0  0  0  0
   14.4926    1.4141   -2.3467 C   0  0  0  0  0
   13.4820    0.5196   -2.3171 N   0  0  0  0  0
   15.6491    0.8055   -2.0063 N   0  0  0  0  0
   11.4368    6.1582    0.1116 C   0  0  0  0  0
   12.0447    7.0590   -0.4776 O   0  0  0  0  0
   11.4026    6.1134    1.5017 N   0  0  0  0  0
   12.2414    7.0607    2.2470 C   0  0  0  0  0
   11.4630    8.3070    2.6763 C   0  0  0  0  0
   12.2550    9.1823    3.5955 C   0  0  0  0  0
   12.2394    9.1549    4.9773 C   0  0  0  0  0
   13.0827   10.1322    5.4358 N   0  0  0  0  0
   13.6520   10.8038    4.3802 C   0  0  0  0  0
   14.5508   11.8774    4.3721 C   0  0  0  0  0
   14.9650   12.3659    3.1293 C   0  0  0  0  0
   14.5079   11.7934    1.9451 C   0  0  0  0  0
   13.6152   10.7164    1.9729 C   0  0  0  0  0
   13.1658   10.2176    3.2120 C   0  0  0  0  0
   10.6392    5.1500    2.2981 C   0  0  0  0  0
   11.4870    3.9122    2.5948 C   0  0  0  0  0
   11.8082    3.0952    1.7375 O   0  0  0  0  0
   11.9415    3.7902    3.8764 N   0  0  0  0  0
    7.6342    6.7148   -7.7061 H   0  0  0  0  0
    6.9635    7.9115   -8.8131 H   0  0  0  0  0
    5.8567    6.9812   -7.7970 H   0  0  0  0  0
    7.0565    9.0336   -4.8878 H   0  0  0  0  0
    6.9019    7.1546   -3.7098 H   0  0  0  0  0
    6.3046    5.4815   -6.1967 H   0  0  0  0  0
    5.0920    6.3243   -5.2466 H   0  0  0  0  0
    4.5419    5.0650   -2.6687 H   0  0  0  0  0
    6.9798    1.7374   -3.3371 H   0  0  0  0  0
    7.5007    3.4330   -5.1658 H   0  0  0  0  0
   10.4111    6.2713   -4.1944 H   0  0  0  0  0
   10.5521    7.4706   -2.3592 H   0  0  0  0  0
    7.9158    8.9368   -2.8296 H   0  0  0  0  0
    9.3234    9.2714   -3.8086 H   0  0  0  0  0
   11.3623   10.2815   -2.8200 H   0  0  0  0  0
   12.1905   11.8363   -1.0949 H   0  0  0  0  0
   10.8592   12.2574    0.9543 H   0  0  0  0  0
    8.6844   11.1112    1.2754 H   0  0  0  0  0
    7.8300    9.5568   -0.4428 H   0  0  0  0  0
    8.5365    5.1967   -0.3055 H   0  0  0  0  0
   10.4889    4.2177   -0.1145 H   0  0  0  0  0
   11.6807    5.5614   -2.5619 H   0  0  0  0  0
   10.6302    4.1442   -2.6360 H   0  0  0  0  0
   12.2152    2.9238   -1.1161 H   0  0  0  0  0
   13.2479    4.3455   -1.0480 H   0  0  0  0  0
   13.5152    4.2246   -3.5630 H   0  0  0  0  0
   12.5940    2.7369   -3.5862 H   0  0  0  0  0
   12.6280    0.8277   -2.7600 H   0  0  0  0  0
   13.7657   -0.3926   -2.6551 H   0  0  0  0  0
   16.3703    1.5081   -1.8696 H   0  0  0  0  0
   15.5468    0.2409   -1.1716 H   0  0  0  0  0
   13.1011    7.3567    1.6336 H   0  0  0  0  0
   12.6568    6.5396    3.1179 H   0  0  0  0  0
   10.5335    8.0137    3.1805 H   0  0  0  0  0
   11.1557    8.8727    1.7896 H   0  0  0  0  0
   11.6923    8.5341    5.6736 H   0  0  0  0  0
   13.2589   10.3439    6.4081 H   0  0  0  0  0
   14.9133   12.3231    5.2925 H   0  0  0  0  0
   15.6571   13.2039    3.0876 H   0  0  0  0  0
   14.8452   12.1844    0.9885 H   0  0  0  0  0
   13.2671   10.2722    1.0444 H   0  0  0  0  0
    9.7325    4.8327    1.7781 H   0  0  0  0  0
   10.3194    5.6265    3.2310 H   0  0  0  0  0
   11.9248    4.5571    4.5348 H   0  0  0  0  0
   12.5916    3.0338    4.0542 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  9 10  2  0  0  0
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 12 13  2  0  0  0
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 26 34  1  0  0  0
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 33 82  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 48  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
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 38 39  1  0  0  0
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 48 49  1  0  0  0
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 49 51  1  0  0  0
 49 50  2  0  0  0
 51 95  1  0  0  0
 51 96  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL138212

>  <PubChem CID>
44359731

>  <Formula>
C35H45N11O5

>  <Molecular Weight>
699.817000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)-N-[2-(1H-indol-3-yl)ethyl]pentanamide

>  <XlogP>
0.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)N(CCC3=CNC4=CC=CC=C43)CC(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCC3=CNC4=CC=CC=C43)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C35H45N11O5/c1-22(47)43-30(17-25-19-39-21-42-25)33(50)45-29(16-23-8-3-2-4-9-23)32(49)44-28(12-7-14-40-35(37)38)34(51)46(20-31(36)48)15-13-24-18-41-27-11-6-5-10-26(24)27/h2-6,8-11,18-19,21,28-30,41H,7,12-17,20H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,49)(H,45,50)(H4,37,38,40)/t28-,29-,30-/m0/s1

>  <InChI Key>
DNTXCPMOMVOUSI-DTXPUJKBSA-N

