
 CHEMBL302703

 93 96  0  0  0  0  0  0  0  0999 V2000
    0.9768    1.4205   -1.0626 C   0  0  0  0  0
    1.7435    2.5358   -0.4072 C   0  0  0  0  0
    1.3717    3.0683    0.6290 O   0  0  0  0  0
    2.8999    2.8712   -1.0599 N   0  0  0  0  0
    3.7957    3.9432   -0.6088 C   0  0  0  0  0
    4.3901    3.6789    0.7921 C   0  0  0  0  0
    5.1628    2.4069    0.8754 C   0  0  0  0  0
    6.4834    2.0982    0.6343 C   0  0  0  0  0
    6.7121    0.7603    0.8171 N   0  0  0  0  0
    5.5569    0.2558    1.1816 C   0  0  0  0  0
    4.5898    1.2166    1.2483 N   0  0  0  0  0
    4.8747    4.1627   -1.7039 C   0  0  0  0  0
    4.8068    3.6212   -2.8083 O   0  0  0  0  0
    5.8532    5.0707   -1.3918 N   0  0  0  0  0
    7.0487    5.3278   -2.2173 C   0  0  0  0  0
    6.8519    6.6680   -2.9293 C   0  0  0  0  0
    7.9388    7.0744   -3.8875 C   0  0  0  0  0
    8.6862    8.2349   -3.6420 C   0  0  0  0  0
    9.6770    8.6402   -4.5345 C   0  0  0  0  0
    9.9294    7.8915   -5.6811 C   0  0  0  0  0
    9.1889    6.7387   -5.9380 C   0  0  0  0  0
    8.1948    6.3314   -5.0475 C   0  0  0  0  0
    8.2117    5.3131   -1.1913 C   0  0  0  0  0
    7.9709    5.2422    0.0213 O   0  0  0  0  0
    9.5006    5.3407   -1.6598 N   0  0  0  0  0
   10.6366    5.1943   -0.7397 C   0  0  0  0  0
   11.8854    4.5884   -1.4046 C   0  0  0  0  0
   12.5106    5.3906   -2.5499 C   0  0  0  0  0
   13.8296    4.7602   -3.0090 C   0  0  0  0  0
   14.3973    5.5837   -4.0714 N   0  0  0  0  0
   15.3876    6.3565   -3.8413 C   0  0  0  0  0
   16.0798    6.5967   -2.7068 N   0  0  0  0  0
   15.8912    7.1018   -4.8485 N   0  0  0  0  0
   10.9434    6.5057    0.0294 C   0  0  0  0  0
   11.9181    7.2234   -0.1886 O   0  0  0  0  0
   10.0332    6.8160    1.0184 N   0  0  0  0  0
   10.2550    7.9422    1.9182 C   0  0  0  0  0
    8.9739    8.4586    2.5893 C   0  0  0  0  0
    8.2352    7.5119    3.4859 C   0  0  0  0  0
    7.2428    6.6231    3.1184 C   0  0  0  0  0
    6.8294    5.9498    4.2369 N   0  0  0  0  0
    7.5144    6.3947    5.3420 C   0  0  0  0  0
    7.4363    5.9875    6.6799 C   0  0  0  0  0
    8.2790    6.6177    7.6009 C   0  0  0  0  0
    9.1507    7.6264    7.2015 C   0  0  0  0  0
    9.2075    8.0271    5.8630 C   0  0  0  0  0
    8.3874    7.3912    4.9071 C   0  0  0  0  0
   11.3913    7.5708    2.8967 C   0  0  0  0  0
   11.2989    6.8351    3.8726 O   0  0  0  0  0
   12.6358    7.9933    2.4960 N   0  0  0  0  0
    0.4160    1.8100   -1.9149 H   0  0  0  0  0
    0.2803    0.9877   -0.3375 H   0  0  0  0  0
    1.6583    0.6309   -1.3925 H   0  0  0  0  0
    3.1152    2.4675   -1.9699 H   0  0  0  0  0
    3.1939    4.8602   -0.5687 H   0  0  0  0  0
    3.5886    3.6554    1.5395 H   0  0  0  0  0
    5.0350    4.5069    1.1051 H   0  0  0  0  0
    7.2821    2.7615    0.3290 H   0  0  0  0  0
    5.3620   -0.7833    1.4088 H   0  0  0  0  0
    3.6230    1.0740    1.5089 H   0  0  0  0  0
    5.9488    5.3863   -0.4323 H   0  0  0  0  0
    7.1906    4.4991   -2.9192 H   0  0  0  0  0
    6.7143    7.4567   -2.1771 H   0  0  0  0  0
    5.9091    6.6438   -3.4939 H   0  0  0  0  0
    8.4956    8.8408   -2.7583 H   0  0  0  0  0
   10.2464    9.5452   -4.3396 H   0  0  0  0  0
   10.6988    8.2117   -6.3793 H   0  0  0  0  0
    9.3809    6.1636   -6.8406 H   0  0  0  0  0
    7.6119    5.4414   -5.2782 H   0  0  0  0  0
    9.6870    5.6534   -2.6078 H   0  0  0  0  0
   10.3286    4.4672    0.0256 H   0  0  0  0  0
   11.6299    3.5900   -1.7833 H   0  0  0  0  0
   12.6443    4.4400   -0.6252 H   0  0  0  0  0
   12.7106    6.4223   -2.2478 H   0  0  0  0  0
   11.8173    5.4436   -3.3971 H   0  0  0  0  0
   13.6394    3.7592   -3.4119 H   0  0  0  0  0
   14.5106    4.6176   -2.1622 H   0  0  0  0  0
   15.6171    6.2955   -1.8596 H   0  0  0  0  0
   16.3657    7.5655   -2.6326 H   0  0  0  0  0
   15.4726    6.8102   -5.7271 H   0  0  0  0  0
   16.9009    7.0485   -4.8996 H   0  0  0  0  0
    9.3419    6.1117    1.2781 H   0  0  0  0  0
   10.6249    8.7700    1.2983 H   0  0  0  0  0
    8.2809    8.7797    1.7990 H   0  0  0  0  0
    9.2166    9.3637    3.1598 H   0  0  0  0  0
    6.8035    6.4036    2.1552 H   0  0  0  0  0
    6.1267    5.2238    4.2571 H   0  0  0  0  0
    6.7616    5.1990    6.9950 H   0  0  0  0  0
    8.2604    6.3087    8.6430 H   0  0  0  0  0
    9.8087    8.0964    7.9275 H   0  0  0  0  0
    9.9115    8.7951    5.5593 H   0  0  0  0  0
   12.7849    8.0636    1.4896 H   0  0  0  0  0
   13.4000    7.5928    3.0254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
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  6  7  1  0  0  0
  6 56  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 58  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL302703

>  <PubChem CID>
11966875

>  <Formula>
C34H43N11O5

>  <Molecular Weight>
685.790000

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

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
9

>  <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)NC(CC3=CNC4=CC=CC=C43)C(=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[C@H](CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H43N11O5/c1-20(46)42-29(16-23-18-38-19-41-23)33(50)45-28(14-21-8-3-2-4-9-21)32(49)43-26(12-7-13-39-34(36)37)31(48)44-27(30(35)47)15-22-17-40-25-11-6-5-10-24(22)25/h2-6,8-11,17-19,26-29,40H,7,12-16H2,1H3,(H2,35,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,36,37,39)/t26-,27+,28-,29-/m0/s1

>  <InChI Key>
DFCJPPDAOZROBS-CRNKYVSFSA-N

