
 CHEMBL3956626

163166  0  0  0  0  0  0  0  0999 V2000
    8.3079   -0.5659   -1.5559 C   0  0  0  0  0
    7.7021    0.7658   -2.0098 C   0  0  0  0  0
    6.7183    0.5212   -3.1537 C   0  0  0  0  0
    7.0459    1.4676   -0.8041 C   0  0  0  0  0
    6.4630    2.8625   -1.0826 C   0  0  0  0  0
    5.9032    3.4366    0.2505 C   0  0  0  0  0
    5.1856    2.7901    1.0099 O   0  0  0  0  0
    6.2755    4.7340    0.5192 N   0  0  0  0  0
    5.8434    5.4692    1.7118 C   0  0  0  0  0
    7.0486    5.5959    2.6705 C   0  0  0  0  0
    6.7323    6.2396    4.0251 C   0  0  0  0  0
    7.9371    6.2630    4.9728 C   0  0  0  0  0
    7.5441    6.9448    6.1942 N   0  0  0  0  0
    8.3666    7.2377    7.2367 C   0  0  0  0  0
    9.6154    7.4543    7.3780 N   0  0  0  0  0
   10.5091    7.4725    6.2421 C   0  0  0  0  0
    7.6034    7.3381    8.3556 N   0  0  0  0  0
    5.3197    6.8281    1.2033 C   0  0  0  0  0
    5.4420    7.1721    0.0246 O   0  0  0  0  0
    4.7766    7.6466    2.1563 N   0  0  0  0  0
    4.3739    9.0336    1.8790 C   0  0  0  0  0
    3.8605    9.6918    3.1711 C   0  0  0  0  0
    3.3622   11.0878    2.9741 C   0  0  0  0  0
    4.1210   12.2372    3.0830 C   0  0  0  0  0
    3.3230   13.3103    2.8012 N   0  0  0  0  0
    2.0436   12.8895    2.5268 C   0  0  0  0  0
    0.9071   13.6327    2.1883 C   0  0  0  0  0
   -0.2821   12.9329    1.9693 C   0  0  0  0  0
   -0.3297   11.5460    2.0861 C   0  0  0  0  0
    0.8185   10.8170    2.4181 C   0  0  0  0  0
    2.0328   11.4985    2.6407 C   0  0  0  0  0
    5.6225    9.7894    1.3719 C   0  0  0  0  0
    6.5853   10.1011    2.0715 O   0  0  0  0  0
    5.6830    9.9673    0.0198 N   0  0  0  0  0
    7.4885    3.7530   -1.6325 N   0  0  0  0  0
    7.2759    4.5111   -2.7518 C   0  0  0  0  0
    6.2948    4.4070   -3.4758 O   0  0  0  0  0
    8.2697    5.4186   -3.0151 N   0  0  0  0  0
    9.3630    5.6474   -2.1531 N   0  0  0  0  0
    9.9127    6.9272   -2.1854 C   0  0  0  0  0
    9.3519    7.8725   -2.7432 O   0  0  0  0  0
   11.2939    7.0635   -1.5028 C   0  0  0  0  0
   12.4216    6.6649   -2.4767 C   0  0  0  0  0
   12.3831    5.2212   -2.9233 C   0  0  0  0  0
   12.9050    4.2056   -2.1110 C   0  0  0  0  0
   12.8429    2.8724   -2.5220 C   0  0  0  0  0
   12.2498    2.5418   -3.7396 C   0  0  0  0  0
   11.7259    3.5437   -4.5529 C   0  0  0  0  0
   11.7994    4.8773   -4.1518 C   0  0  0  0  0
   11.4296    8.4554   -1.0520 N   0  0  0  0  0
   12.4608    8.9049   -0.2586 C   0  0  0  0  0
   13.3993    8.1871    0.0875 O   0  0  0  0  0
   12.3669   10.3894    0.1710 C   0  0  0  0  0
   11.3039   10.5267    1.2883 C   0  0  0  0  0
   11.1721   11.9418    1.8417 C   0  0  0  0  0
   10.0173   10.1496    0.7618 O   0  0  0  0  0
   13.7307   10.8259    0.5414 N   0  0  0  0  0
   14.1509   12.1033    0.2473 C   0  0  0  0  0
   13.3377   12.9863   -0.0318 O   0  0  0  0  0
   15.6860   12.3868    0.3218 C   0  0  0  0  0
   15.9514   13.5485   -0.6423 C   0  0  0  0  0
   15.7188   13.0463   -2.0464 C   0  0  0  0  0
   16.5250   12.3358   -2.6354 O   0  0  0  0  0
   14.5129   13.3605   -2.5928 N   0  0  0  0  0
   16.0351   12.6627    1.7238 N   0  0  0  0  0
   17.2286   12.8473    2.3624 C   0  0  0  0  0
   17.1989   12.7716    3.5959 O   0  0  0  0  0
   18.5481   13.0867    1.5840 C   0  0  0  0  0
   19.6092   13.8156    2.3235 N   0  0  0  0  0
   20.2568   13.0735    3.4017 C   0  0  0  0  0
   20.1213   15.0785    2.0215 C   0  0  0  0  0
   21.0242   15.5838    2.7075 O   0  0  0  0  0
   19.5791   15.9120    0.8310 C   0  0  0  0  0
   18.6978   17.0803    1.3166 C   0  0  0  0  0
   17.3223   16.7198    1.8184 C   0  0  0  0  0
   16.1773   17.1024    1.1036 C   0  0  0  0  0
   14.9036   16.7617    1.5679 C   0  0  0  0  0
   14.7711   16.0300    2.7400 C   0  0  0  0  0
   15.8883   15.6839    3.4868 C   0  0  0  0  0
   17.1592   16.0447    3.0340 C   0  0  0  0  0
   13.5198   15.6571    3.1284 O   0  0  0  0  0
   20.7742   16.4920    0.1828 N   0  0  0  0  0
   21.4998   15.7748   -0.7389 C   0  0  0  0  0
   21.1477   14.6852   -1.1770 O   0  0  0  0  0
   22.7484   16.4766   -1.2119 C   0  0  0  0  0
    9.0465   -0.4068   -0.7631 H   0  0  0  0  0
    8.8145   -1.0680   -2.3868 H   0  0  0  0  0
    7.5371   -1.2422   -1.1700 H   0  0  0  0  0
    8.5221    1.3885   -2.3880 H   0  0  0  0  0
    5.8513   -0.0565   -2.8160 H   0  0  0  0  0
    7.1995   -0.0370   -3.9645 H   0  0  0  0  0
    6.3575    1.4623   -3.5782 H   0  0  0  0  0
    7.7947    1.5564   -0.0044 H   0  0  0  0  0
    6.2533    0.8221   -0.4022 H   0  0  0  0  0
    5.6159    2.7954   -1.7743 H   0  0  0  0  0
    6.5215    5.3057   -0.2870 H   0  0  0  0  0
    5.0180    4.9355    2.1948 H   0  0  0  0  0
    7.8474    6.1680    2.1807 H   0  0  0  0  0
    7.4564    4.5923    2.8531 H   0  0  0  0  0
    5.8928    5.7162    4.4986 H   0  0  0  0  0
    6.4278    7.2805    3.8844 H   0  0  0  0  0
    8.7533    6.7873    4.4712 H   0  0  0  0  0
    8.2628    5.2431    5.2033 H   0  0  0  0  0
    6.6744    6.5705    6.5590 H   0  0  0  0  0
   11.4914    7.8274    6.5711 H   0  0  0  0  0
   10.1692    8.1678    5.4682 H   0  0  0  0  0
   10.6511    6.4714    5.8254 H   0  0  0  0  0
    8.2041    7.6369    9.1201 H   0  0  0  0  0
    6.8615    8.0182    8.2401 H   0  0  0  0  0
    4.4180    7.2136    2.9987 H   0  0  0  0  0
    3.5991    9.0163    1.1037 H   0  0  0  0  0
    4.6513    9.6964    3.9346 H   0  0  0  0  0
    3.0527    9.0801    3.5943 H   0  0  0  0  0
    5.1689   12.3763    3.3199 H   0  0  0  0  0
    3.6252   14.2747    2.7927 H   0  0  0  0  0
    0.9420   14.7132    2.0977 H   0  0  0  0  0
   -1.1831   13.4817    1.7047 H   0  0  0  0  0
   -1.2676   11.0230    1.9161 H   0  0  0  0  0
    0.7648    9.7363    2.5050 H   0  0  0  0  0
    5.2674    9.2227   -0.5445 H   0  0  0  0  0
    6.5666   10.3012   -0.3399 H   0  0  0  0  0
    8.2023    4.0896   -1.0057 H   0  0  0  0  0
    8.1053    6.0967   -3.7586 H   0  0  0  0  0
    9.9955    4.8533   -2.0559 H   0  0  0  0  0
   11.3064    6.4318   -0.6064 H   0  0  0  0  0
   13.4026    6.8425   -2.0194 H   0  0  0  0  0
   12.3981    7.3174   -3.3597 H   0  0  0  0  0
   13.3834    4.4461   -1.1627 H   0  0  0  0  0
   13.2699    2.0894   -1.8996 H   0  0  0  0  0
   12.2089    1.5040   -4.0628 H   0  0  0  0  0
   11.2685    3.2871   -5.5056 H   0  0  0  0  0
   11.3895    5.6467   -4.8046 H   0  0  0  0  0
   10.5946    9.0438   -1.1050 H   0  0  0  0  0
   12.0505   10.9565   -0.7153 H   0  0  0  0  0
   11.5357    9.8375    2.1086 H   0  0  0  0  0
   12.0947   12.2820    2.3196 H   0  0  0  0  0
   10.3706   11.9882    2.5875 H   0  0  0  0  0
   10.8948   12.6465    1.0499 H   0  0  0  0  0
    9.3475   10.3058    1.4587 H   0  0  0  0  0
   14.4180   10.0815    0.6391 H   0  0  0  0  0
   16.2371   11.4897    0.0197 H   0  0  0  0  0
   16.9713   13.9243   -0.6182 H   0  0  0  0  0
   15.3108   14.4126   -0.4336 H   0  0  0  0  0
   13.7394   13.6459   -1.9950 H   0  0  0  0  0
   14.2831   12.9375   -3.4822 H   0  0  0  0  0
   15.2881   12.5335    2.3987 H   0  0  0  0  0
   18.3314   13.6235    0.6769 H   0  0  0  0  0
   18.9544   12.1103    1.2980 H   0  0  0  0  0
   19.5179   12.7301    4.1268 H   0  0  0  0  0
   20.9957   13.6722    3.9412 H   0  0  0  0  0
   20.7688   12.2102    2.9668 H   0  0  0  0  0
   19.0656   15.3089    0.0847 H   0  0  0  0  0
   18.5865   17.7910    0.4845 H   0  0  0  0  0
   19.2120   17.6480    2.1042 H   0  0  0  0  0
   16.2624   17.6776    0.1844 H   0  0  0  0  0
   14.0194   17.0598    1.0131 H   0  0  0  0  0
   15.8039   15.1151    4.4078 H   0  0  0  0  0
   18.0186   15.7696    3.6419 H   0  0  0  0  0
   13.6011   15.0994    3.9199 H   0  0  0  0  0
   21.3046   17.1349    0.7605 H   0  0  0  0  0
   23.1051   17.2032   -0.4760 H   0  0  0  0  0
   22.5296   16.9986   -2.1479 H   0  0  0  0  0
   23.5421   15.7431   -1.3780 H   0  0  0  0  0
  1  2  1  0  0  0
  1 86  1  0  0  0
  1 87  1  0  0  0
  1 88  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 89  1  0  0  0
  3 90  1  0  0  0
  3 91  1  0  0  0
  3 92  1  0  0  0
  4  5  1  0  0  0
  4 93  1  0  0  0
  4 94  1  0  0  0
  5 35  1  0  0  0
  5  6  1  0  0  0
  5 95  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 96  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 97  1  0  0  0
 10 11  1  0  0  0
 10 98  1  0  0  0
 10 99  1  0  0  0
 11 12  1  0  0  0
 11100  1  0  0  0
 11101  1  0  0  0
 12 13  1  0  0  0
 12102  1  0  0  0
 12103  1  0  0  0
 13 14  1  0  0  0
 13104  1  0  0  0
 14 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16105  1  0  0  0
 16106  1  0  0  0
 16107  1  0  0  0
 17108  1  0  0  0
 17109  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20110  1  0  0  0
 21 32  1  0  0  0
 21 22  1  0  0  0
 21111  1  0  0  0
 22 23  1  0  0  0
 22112  1  0  0  0
 22113  1  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24114  1  0  0  0
 25 26  1  0  0  0
 25115  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27116  1  0  0  0
 28 29  2  0  0  0
 28117  1  0  0  0
 29 30  1  0  0  0
 29118  1  0  0  0
 30 31  2  0  0  0
 30119  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34120  1  0  0  0
 34121  1  0  0  0
 35 36  1  0  0  0
 35122  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38123  1  0  0  0
 39 40  1  0  0  0
 39124  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 50  1  0  0  0
 42 43  1  0  0  0
 42125  1  0  0  0
 43 44  1  0  0  0
 43126  1  0  0  0
 43127  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45128  1  0  0  0
 46 47  2  0  0  0
 46129  1  0  0  0
 47 48  1  0  0  0
 47130  1  0  0  0
 48 49  2  0  0  0
 48131  1  0  0  0
 49132  1  0  0  0
 50 51  1  0  0  0
 50133  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 57  1  0  0  0
 53 54  1  0  0  0
 53134  1  0  0  0
 54 56  1  0  0  0
 54 55  1  0  0  0
 54135  1  0  0  0
 55136  1  0  0  0
 55137  1  0  0  0
 55138  1  0  0  0
 56139  1  0  0  0
 57 58  1  0  0  0
 57140  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 65  1  0  0  0
 60 61  1  0  0  0
 60141  1  0  0  0
 61 62  1  0  0  0
 61142  1  0  0  0
 61143  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64144  1  0  0  0
 64145  1  0  0  0
 65 66  1  0  0  0
 65146  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 69  1  0  0  0
 68147  1  0  0  0
 68148  1  0  0  0
 69 71  1  0  0  0
 69 70  1  0  0  0
 70149  1  0  0  0
 70150  1  0  0  0
 70151  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 82  1  0  0  0
 73 74  1  0  0  0
 73152  1  0  0  0
 74 75  1  0  0  0
 74153  1  0  0  0
 74154  1  0  0  0
 75 76  2  0  0  0
 75 80  1  0  0  0
 76 77  1  0  0  0
 76155  1  0  0  0
 77 78  2  0  0  0
 77156  1  0  0  0
 78 79  1  0  0  0
 78 81  1  0  0  0
 79 80  2  0  0  0
 79157  1  0  0  0
 80158  1  0  0  0
 81159  1  0  0  0
 82 83  1  0  0  0
 82160  1  0  0  0
 83 85  1  0  0  0
 83 84  2  0  0  0
 85161  1  0  0  0
 85162  1  0  0  0
 85163  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3956626

>  <PubChem CID>
24996487

>  <Formula>
C56H78N16O13

>  <Molecular Weight>
1183.339000

>  <IUPAC Name>
(2S)-2-[[2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)CN(C)C(=O)C(CC4=CC=C(C=C4)O)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CN(C)C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C56H78N16O13/c1-30(2)23-41(50(80)65-39(17-12-22-61-55(59)60-5)49(79)66-40(48(58)78)26-35-28-62-38-16-11-10-15-37(35)38)68-56(85)71-70-52(82)42(24-33-13-8-7-9-14-33)67-53(83)47(31(3)73)69-51(81)43(27-45(57)76)64-46(77)29-72(6)54(84)44(63-32(4)74)25-34-18-20-36(75)21-19-34/h7-11,13-16,18-21,28,30-31,39-44,47,62,73,75H,12,17,22-27,29H2,1-6H3,(H2,57,76)(H2,58,78)(H,63,74)(H,64,77)(H,65,80)(H,66,79)(H,67,83)(H,69,81)(H,70,82)(H3,59,60,61)(H2,68,71,85)/t31-,39+,40+,41+,42+,43+,44-,47+/m1/s1

>  <InChI Key>
QAJQTVRAXDIAKV-YHJINNEHSA-N

