
 CHEMBL274093

124126  0  0  0  0  0  0  0  0999 V2000
    7.1295   -2.6283    2.7422 C   0  0  0  0  0
    7.4055   -1.1893    2.3266 C   0  0  0  0  0
    6.5265   -0.6865    1.1576 C   0  0  0  0  0
    5.0337   -0.8050    1.5058 C   0  0  0  0  0
    6.8865    0.7793    0.8056 C   0  0  0  0  0
    8.3636    1.0041    0.4388 C   0  0  0  0  0
    9.0188    1.8709    1.0246 O   0  0  0  0  0
    8.9721    0.2270   -0.7132 C   0  0  0  0  0
    9.0401    1.1075   -1.9674 C   0  0  0  0  0
   10.4765    1.5744   -2.2505 C   0  0  0  0  0
   10.5337    2.6883   -3.2703 C   0  0  0  0  0
   10.3134    4.0174   -2.8819 C   0  0  0  0  0
   10.3490    5.0454   -3.8254 C   0  0  0  0  0
   10.6008    4.7544   -5.1650 C   0  0  0  0  0
   10.8188    3.4367   -5.5621 C   0  0  0  0  0
   10.7861    2.4080   -4.6195 C   0  0  0  0  0
    8.4718    0.3178   -3.1187 C   0  0  0  0  0
    9.0783   -0.3368   -3.9472 O   0  0  0  0  0
    7.1214    0.3197   -3.1061 O   0  0  0  0  0
    6.0921    1.2982   -0.3041 N   0  0  0  0  0
    5.4849    2.5067   -0.4623 C   0  0  0  0  0
    5.0696    2.7756   -1.5945 O   0  0  0  0  0
    5.2407    3.4929    0.6993 C   0  0  0  0  0
    4.3786    2.8383    1.8044 C   0  0  0  0  0
    3.5646    3.8127    2.6242 C   0  0  0  0  0
    2.3286    4.2782    2.1543 C   0  0  0  0  0
    1.5863    5.1893    2.9075 C   0  0  0  0  0
    2.0753    5.6369    4.1285 C   0  0  0  0  0
    3.2948    5.1830    4.6154 C   0  0  0  0  0
    4.0343    4.2673    3.8650 C   0  0  0  0  0
    1.3218    6.5327    4.8269 O   0  0  0  0  0
    6.4869    4.1044    1.1984 N   0  0  0  0  0
    6.5235    5.3325    1.8227 C   0  0  0  0  0
    6.9035    5.3466    2.9956 O   0  0  0  0  0
    6.3312    6.6311    0.9842 C   0  0  0  0  0
    4.9575    6.7104    0.3015 C   0  0  0  0  0
    4.5784    8.1780    0.3634 C   0  0  0  0  0
    5.0983    8.5628    1.7325 C   0  0  0  0  0
    6.3722    7.8648    1.8104 N   0  0  0  0  0
    7.4049    8.5018    2.4633 C   0  0  0  0  0
    7.1455    9.3972    3.2827 O   0  0  0  0  0
    8.8994    8.1577    2.2351 C   0  0  0  0  0
    9.3781    6.9261    3.0027 C   0  0  0  0  0
   10.8768    7.0096    3.3174 C   0  0  0  0  0
   11.3423    5.8235    4.1591 C   0  0  0  0  0
   12.7862    5.8971    4.3578 N   0  0  0  0  0
   13.2739    6.6005    5.3049 C   0  0  0  0  0
   12.6643    7.3587    6.2420 N   0  0  0  0  0
   14.6139    6.6771    5.4554 N   0  0  0  0  0
    9.2501    8.0884    0.8215 N   0  0  0  0  0
    9.6618    9.0619   -0.0362 C   0  0  0  0  0
    9.5935    8.7938   -1.2422 O   0  0  0  0  0
   10.2042   10.4343    0.4334 C   0  0  0  0  0
    9.1414   11.3560    1.0471 C   0  0  0  0  0
    9.6202   12.8100    1.1475 C   0  0  0  0  0
    8.5448   13.7282    1.7294 C   0  0  0  0  0
    9.0930   15.0724    1.8864 N   0  0  0  0  0
    9.0218   15.9183    0.9342 C   0  0  0  0  0
    8.4986   15.8062   -0.3058 N   0  0  0  0  0
    9.5527   17.1506    1.0934 N   0  0  0  0  0
   11.3963   10.2600    1.2864 N   0  0  0  0  0
    7.8719   -2.9537    3.4784 H   0  0  0  0  0
    7.1835   -3.3044    1.8836 H   0  0  0  0  0
    6.1449   -2.7310    3.2079 H   0  0  0  0  0
    8.4623   -1.1235    2.0434 H   0  0  0  0  0
    7.2725   -0.5384    3.1998 H   0  0  0  0  0
    6.7032   -1.3299    0.2876 H   0  0  0  0  0
    4.7963   -0.2555    2.4227 H   0  0  0  0  0
    4.7416   -1.8495    1.6517 H   0  0  0  0  0
    4.4012   -0.4160    0.7017 H   0  0  0  0  0
    6.7078    1.3871    1.6928 H   0  0  0  0  0
    8.3882   -0.6817   -0.8824 H   0  0  0  0  0
    9.9641   -0.1133   -0.3958 H   0  0  0  0  0
    8.4079    1.9976   -1.8539 H   0  0  0  0  0
   11.1038    0.7373   -2.5825 H   0  0  0  0  0
   10.9372    1.9424   -1.3240 H   0  0  0  0  0
   10.1196    4.2634   -1.8399 H   0  0  0  0  0
   10.1847    6.0750   -3.5138 H   0  0  0  0  0
   10.6304    5.5561   -5.8982 H   0  0  0  0  0
   11.0167    3.2087   -6.6060 H   0  0  0  0  0
   10.9577    1.3843   -4.9475 H   0  0  0  0  0
    6.8760   -0.1372   -3.9412 H   0  0  0  0  0
    6.1678    0.8202   -1.2022 H   0  0  0  0  0
    4.6407    4.2774    0.2421 H   0  0  0  0  0
    4.9994    2.2572    2.4944 H   0  0  0  0  0
    3.6830    2.1152    1.3581 H   0  0  0  0  0
    1.9333    3.9376    1.1998 H   0  0  0  0  0
    0.6285    5.5500    2.5434 H   0  0  0  0  0
    3.6894    5.5285    5.5660 H   0  0  0  0  0
    4.9925    3.9262    4.2543 H   0  0  0  0  0
    1.7976    6.7654    5.6417 H   0  0  0  0  0
    7.0098    3.4593    1.7810 H   0  0  0  0  0
    7.1236    6.6770    0.2364 H   0  0  0  0  0
    4.2011    6.1584    0.8652 H   0  0  0  0  0
    4.9790    6.3314   -0.7248 H   0  0  0  0  0
    5.1056    8.7340   -0.4216 H   0  0  0  0  0
    3.5045    8.3477    0.2504 H   0  0  0  0  0
    5.2045    9.6470    1.8351 H   0  0  0  0  0
    4.4526    8.1831    2.5321 H   0  0  0  0  0
    9.4232    9.0180    2.6557 H   0  0  0  0  0
    9.1991    6.0156    2.4216 H   0  0  0  0  0
    8.8266    6.8400    3.9468 H   0  0  0  0  0
   11.0890    7.9428    3.8532 H   0  0  0  0  0
   11.4512    7.0463    2.3837 H   0  0  0  0  0
   11.1232    4.8896    3.6288 H   0  0  0  0  0
   10.7954    5.7669    5.1071 H   0  0  0  0  0
   11.6739    7.1847    6.3470 H   0  0  0  0  0
   13.1393    7.3165    7.1360 H   0  0  0  0  0
   15.0642    6.2438    4.6541 H   0  0  0  0  0
   14.9295    7.6337    5.5589 H   0  0  0  0  0
    9.0209    7.2400    0.3261 H   0  0  0  0  0
   10.5641   10.9128   -0.4878 H   0  0  0  0  0
    8.8583   11.0179    2.0473 H   0  0  0  0  0
    8.2306   11.3144    0.4366 H   0  0  0  0  0
    9.9150   13.1700    0.1540 H   0  0  0  0  0
   10.5136   12.8691    1.7806 H   0  0  0  0  0
    8.2536   13.3675    2.7216 H   0  0  0  0  0
    7.6342   13.7113    1.1220 H   0  0  0  0  0
    7.8884   15.0112   -0.4376 H   0  0  0  0  0
    8.0503   16.6626   -0.6104 H   0  0  0  0  0
   10.0880   17.1805    1.9563 H   0  0  0  0  0
   10.1313   17.4223    0.3079 H   0  0  0  0  0
   11.1230   10.0226    2.2365 H   0  0  0  0  0
   11.8864   11.1505    1.3596 H   0  0  0  0  0
  1  2  1  0  0  0
  1 62  1  0  0  0
  1 63  1  0  0  0
  1 64  1  0  0  0
  2  3  1  0  0  0
  2 65  1  0  0  0
  2 66  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 67  1  0  0  0
  4 68  1  0  0  0
  4 69  1  0  0  0
  4 70  1  0  0  0
  5 20  1  0  0  0
  5  6  1  0  0  0
  5 71  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 72  1  0  0  0
  8 73  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
  9 74  1  0  0  0
 10 11  1  0  0  0
 10 75  1  0  0  0
 10 76  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 77  1  0  0  0
 13 14  2  0  0  0
 13 78  1  0  0  0
 14 15  1  0  0  0
 14 79  1  0  0  0
 15 16  2  0  0  0
 15 80  1  0  0  0
 16 81  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 82  1  0  0  0
 20 21  1  0  0  0
 20 83  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 32  1  0  0  0
 23 24  1  0  0  0
 23 84  1  0  0  0
 24 25  1  0  0  0
 24 85  1  0  0  0
 24 86  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 87  1  0  0  0
 27 28  2  0  0  0
 27 88  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 89  1  0  0  0
 30 90  1  0  0  0
 31 91  1  0  0  0
 32 33  1  0  0  0
 32 92  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 39  1  0  0  0
 35 36  1  0  0  0
 35 93  1  0  0  0
 36 37  1  0  0  0
 36 94  1  0  0  0
 36 95  1  0  0  0
 37 38  1  0  0  0
 37 96  1  0  0  0
 37 97  1  0  0  0
 38 39  1  0  0  0
 38 98  1  0  0  0
 38 99  1  0  0  0
 39 40  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
 42100  1  0  0  0
 43 44  1  0  0  0
 43101  1  0  0  0
 43102  1  0  0  0
 44 45  1  0  0  0
 44103  1  0  0  0
 44104  1  0  0  0
 45 46  1  0  0  0
 45105  1  0  0  0
 45106  1  0  0  0
 46 47  2  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 48107  1  0  0  0
 48108  1  0  0  0
 49109  1  0  0  0
 49110  1  0  0  0
 50 51  1  0  0  0
 50111  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 61  1  0  0  0
 53 54  1  0  0  0
 53112  1  0  0  0
 54 55  1  0  0  0
 54113  1  0  0  0
 54114  1  0  0  0
 55 56  1  0  0  0
 55115  1  0  0  0
 55116  1  0  0  0
 56 57  1  0  0  0
 56117  1  0  0  0
 56118  1  0  0  0
 57 58  2  0  0  0
 58 60  1  0  0  0
 58 59  1  0  0  0
 59119  1  0  0  0
 59120  1  0  0  0
 60121  1  0  0  0
 60122  1  0  0  0
 61123  1  0  0  0
 61124  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL274093

>  <PubChem CID>
44264797

>  <Formula>
C42H63N11O8

>  <Molecular Weight>
850.035000

>  <IUPAC Name>
(2R,5R)-5-[[2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-6-methyl-4-oxooctanoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)CC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CCC(C)[C@H](C(=O)C[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C42H63N11O8/c1-3-25(2)35(34(55)24-28(40(60)61)22-26-10-5-4-6-11-26)52-37(57)32(23-27-15-17-29(54)18-16-27)51-38(58)33-14-9-21-53(33)39(59)31(13-8-20-49-42(46)47)50-36(56)30(43)12-7-19-48-41(44)45/h4-6,10-11,15-18,25,28,30-33,35,54H,3,7-9,12-14,19-24,43H2,1-2H3,(H,50,56)(H,51,58)(H,52,57)(H,60,61)(H4,44,45,48)(H4,46,47,49)/t25?,28-,30?,31?,32?,33?,35-/m1/s1

>  <InChI Key>
SRGUZQTYSHBOSF-TWOZHAAISA-N

