
 CHEMBL433296

 93 96  0  0  0  0  0  0  0  0999 V2000
    8.2016    4.0991   -8.6101 C   0  0  0  0  0
    7.6278    5.2564   -7.8487 C   0  0  0  0  0
    7.0762    6.1897   -8.4327 O   0  0  0  0  0
    7.6760    5.2893   -6.4926 N   0  0  0  0  0
    8.2394    4.3769   -5.4864 C   0  0  0  0  0
    7.8905    2.8912   -5.6886 C   0  0  0  0  0
    8.2143    2.0647   -4.4878 C   0  0  0  0  0
    7.4899    1.7284   -3.3655 C   0  0  0  0  0
    8.2356    0.9458   -2.5219 N   0  0  0  0  0
    9.3933    0.7906   -3.1212 C   0  0  0  0  0
    9.4337    1.4546   -4.3128 N   0  0  0  0  0
    9.7648    4.5559   -5.3567 C   0  0  0  0  0
   10.5424    4.0070   -6.1455 O   0  0  0  0  0
   10.3257    5.3269   -4.3834 N   0  0  0  0  0
    9.7546    6.2480   -3.3803 C   0  0  0  0  0
    8.9652    7.4026   -4.0205 C   0  0  0  0  0
    8.9386    8.6289   -3.1352 C   0  0  0  0  0
   10.0200    9.5218   -3.1300 C   0  0  0  0  0
   10.0173   10.6320   -2.2847 C   0  0  0  0  0
    8.9346   10.8619   -1.4387 C   0  0  0  0  0
    7.8551    9.9802   -1.4357 C   0  0  0  0  0
    7.8572    8.8664   -2.2772 C   0  0  0  0  0
    8.9365    5.4809   -2.3214 C   0  0  0  0  0
    7.7061    5.3900   -2.3971 O   0  0  0  0  0
    9.5293    4.7733   -1.3191 N   0  0  0  0  0
   10.8284    4.9306   -0.6552 C   0  0  0  0  0
   12.0567    4.6687   -1.5353 C   0  0  0  0  0
   13.3022    4.4491   -0.6641 C   0  0  0  0  0
   14.5387    4.1159   -1.4936 C   0  0  0  0  0
   15.7064    4.0548   -0.6192 N   0  0  0  0  0
   16.0281    2.9551   -0.0546 C   0  0  0  0  0
   15.4340    1.7431   -0.0956 N   0  0  0  0  0
   17.1246    2.9019    0.7322 N   0  0  0  0  0
   10.8589    6.3124    0.0292 C   0  0  0  0  0
   11.1999    7.3234   -0.5900 O   0  0  0  0  0
   10.4142    6.4894    1.3057 N   0  0  0  0  0
   10.1340    5.5161    2.3759 C   0  0  0  0  0
    8.9659    4.5583    2.1033 C   0  0  0  0  0
    8.4208    3.9500    3.3621 C   0  0  0  0  0
    8.8596    2.7786    3.9484 C   0  0  0  0  0
    8.1253    2.5581    5.0799 N   0  0  0  0  0
    7.2062    3.5656    5.2516 C   0  0  0  0  0
    6.2543    3.7504    6.2611 C   0  0  0  0  0
    5.4319    4.8767    6.1769 C   0  0  0  0  0
    5.5594    5.7798    5.1245 C   0  0  0  0  0
    6.5191    5.5813    4.1241 C   0  0  0  0  0
    7.3622    4.4527    4.1851 C   0  0  0  0  0
   11.4598    4.8161    2.7296 C   0  0  0  0  0
   11.6984    3.6301    2.5280 O   0  0  0  0  0
   12.4268    5.6354    3.2452 N   0  0  0  0  0
    9.2416    3.9254   -8.3342 H   0  0  0  0  0
    8.1730    4.3274   -9.6806 H   0  0  0  0  0
    7.5955    3.2055   -8.4475 H   0  0  0  0  0
    7.2315    6.1271   -6.1364 H   0  0  0  0  0
    7.7639    4.6907   -4.5620 H   0  0  0  0  0
    8.4311    2.4676   -6.5415 H   0  0  0  0  0
    6.8212    2.7909   -5.9130 H   0  0  0  0  0
    6.4740    2.0110   -3.1178 H   0  0  0  0  0
   10.2296    0.2161   -2.7467 H   0  0  0  0  0
   10.2229    1.4980   -4.9463 H   0  0  0  0  0
   11.3320    5.3757   -4.4897 H   0  0  0  0  0
   10.6257    6.6798   -2.8868 H   0  0  0  0  0
    7.9369    7.1102   -4.2573 H   0  0  0  0  0
    9.4208    7.6854   -4.9790 H   0  0  0  0  0
   10.8794    9.3528   -3.7750 H   0  0  0  0  0
   10.8643   11.3131   -2.2819 H   0  0  0  0  0
    8.9342   11.7264   -0.7806 H   0  0  0  0  0
    7.0110   10.1581   -0.7750 H   0  0  0  0  0
    7.0109    8.1823   -2.2544 H   0  0  0  0  0
    8.8251    4.2724   -0.7878 H   0  0  0  0  0
   10.8344    4.1539    0.1095 H   0  0  0  0  0
   12.2566    5.5004   -2.2159 H   0  0  0  0  0
   11.8836    3.7776   -2.1511 H   0  0  0  0  0
   13.1145    3.6371    0.0483 H   0  0  0  0  0
   13.4993    5.3476   -0.0661 H   0  0  0  0  0
   14.7129    4.9084   -2.2304 H   0  0  0  0  0
   14.3972    3.1923   -2.0668 H   0  0  0  0  0
   14.4797    1.7588   -0.4307 H   0  0  0  0  0
   15.4860    1.2642    0.7968 H   0  0  0  0  0
   17.6569    3.7615    0.6355 H   0  0  0  0  0
   17.7063    2.0989    0.5268 H   0  0  0  0  0
   10.4392    7.4669    1.5741 H   0  0  0  0  0
    9.8711    6.1363    3.2442 H   0  0  0  0  0
    9.2596    3.7417    1.4372 H   0  0  0  0  0
    8.1601    5.0984    1.5912 H   0  0  0  0  0
    9.6382    2.0856    3.6535 H   0  0  0  0  0
    8.2359    1.7691    5.7016 H   0  0  0  0  0
    6.1501    3.0452    7.0792 H   0  0  0  0  0
    4.6785    5.0460    6.9429 H   0  0  0  0  0
    4.9039    6.6458    5.0754 H   0  0  0  0  0
    6.6008    6.2903    3.3060 H   0  0  0  0  0
   12.3554    6.6414    3.2003 H   0  0  0  0  0
   13.3449    5.2340    3.3978 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
  5 55  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  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
 10 11  1  0  0  0
 10 59  1  0  0  0
 11 60  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 61  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 63  1  0  0  0
 16 64  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 65  1  0  0  0
 19 20  2  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 22  2  0  0  0
 21 68  1  0  0  0
 22 69  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 70  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 27 28  1  0  0  0
 27 72  1  0  0  0
 27 73  1  0  0  0
 28 29  1  0  0  0
 28 74  1  0  0  0
 28 75  1  0  0  0
 29 30  1  0  0  0
 29 76  1  0  0  0
 29 77  1  0  0  0
 30 31  2  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36 82  1  0  0  0
 37 48  1  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 38 39  1  0  0  0
 38 84  1  0  0  0
 38 85  1  0  0  0
 39 47  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40 86  1  0  0  0
 41 42  1  0  0  0
 41 87  1  0  0  0
 42 47  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 88  1  0  0  0
 44 45  2  0  0  0
 44 89  1  0  0  0
 45 46  1  0  0  0
 45 90  1  0  0  0
 46 47  2  0  0  0
 46 91  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 92  1  0  0  0
 50 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433296

>  <PubChem CID>
9896284

>  <Formula>
C34H43N11O5

>  <Molecular Weight>
685.790000

>  <IUPAC Name>
(2S)-2-[[(2R)-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-AUAHOFGGSA-N

