
 CHEMBL509582

147153  0  0  0  0  0  0  0  0999 V2000
   -6.6715    4.6384   -3.0307 C   0  0  0  0  0
   -7.1140    4.8154   -1.5852 C   0  0  0  0  0
   -6.1665    5.6861   -0.7536 C   0  0  0  0  0
   -4.7678    5.0797   -0.6164 C   0  0  0  0  0
   -3.8221    5.9437    0.2254 C   0  0  0  0  0
   -4.1245    5.8797    1.7415 C   0  0  0  0  0
   -4.8625    5.0390    2.2465 O   0  0  0  0  0
   -3.4123    6.8078    2.4704 N   0  0  0  0  0
   -3.4257    6.9290    3.9263 C   0  0  0  0  0
   -3.0430    5.6362    4.6604 C   0  0  0  0  0
   -1.5391    5.4509    4.6734 C   0  0  0  0  0
   -0.7446    6.3493    4.3948 O   0  0  0  0  0
   -1.0156    4.2522    5.0581 N   0  0  0  0  0
   -1.6863    3.0450    5.4937 C   0  0  0  0  0
   -1.2487    2.6144    6.8984 C   0  0  0  0  0
   -1.8550    3.4598    8.0265 C   0  0  0  0  0
   -1.1485    4.8041    8.2534 C   0  0  0  0  0
   -1.7809    5.7008    9.3327 C   0  0  0  0  0
   -1.3257    7.0827    9.1521 N   0  0  0  0  0
   -0.8184    7.8493   10.1798 C   0  0  0  0  0
   -0.6560    7.3971   11.3141 O   0  0  0  0  0
   -0.5625    9.3465    9.8457 C   0  0  0  0  0
   -1.7395   10.1845   10.1267 N   0  0  0  0  0
   -2.9360   10.0286    9.4687 C   0  0  0  0  0
   -3.1464    9.0802    8.7158 O   0  0  0  0  0
   -4.0479   11.0272    9.8409 C   0  0  0  0  0
   -4.3547   10.9560   11.3502 C   0  0  0  0  0
   -4.8406   12.3671   11.6605 C   0  0  0  0  0
   -3.8523   13.2007   10.8334 C   0  0  0  0  0
   -3.6859   12.4332    9.6016 N   0  0  0  0  0
   -3.6288   13.1491    8.4267 C   0  0  0  0  0
   -3.0487   14.2467    8.4234 O   0  0  0  0  0
   -4.3528   12.7029    7.1221 C   0  0  0  0  0
   -5.0525   11.4206    7.0934 N   0  0  0  0  0
   -4.5481   10.3296    6.4225 C   0  0  0  0  0
   -3.4081   10.3408    5.9572 O   0  0  0  0  0
   -5.5202    9.1383    6.1914 C   0  0  0  0  0
   -4.6825    8.0244    5.7366 N   0  0  0  0  0
   -4.7313    7.5777    4.4353 C   0  0  0  0  0
   -5.7481    7.7281    3.7558 O   0  0  0  0  0
   -6.3638    8.7335    7.4057 C   0  0  0  0  0
   -7.4364    7.7198    7.1263 C   0  0  0  0  0
   -8.3599    7.1356    7.9690 C   0  0  0  0  0
   -9.1631    6.2546    7.2937 N   0  0  0  0  0
   -8.7310    6.2783    6.0542 C   0  0  0  0  0
   -7.6929    7.1519    5.8980 N   0  0  0  0  0
   -5.3442   13.8434    6.7591 C   0  0  0  0  0
   -6.1266   13.5971    5.4860 C   0  0  0  0  0
   -5.5713   13.9076    4.2367 C   0  0  0  0  0
   -6.2680   13.6386    3.0444 C   0  0  0  0  0
   -5.7261   13.9568    1.7880 C   0  0  0  0  0
   -6.4244   13.6677    0.6138 C   0  0  0  0  0
   -7.6711   13.0528    0.6791 C   0  0  0  0  0
   -8.2271   12.7357    1.9191 C   0  0  0  0  0
   -7.5407   13.0281    3.1088 C   0  0  0  0  0
   -8.0944   12.7271    4.3612 C   0  0  0  0  0
   -7.4006   13.0187    5.5368 C   0  0  0  0  0
   -6.1985   12.5327   11.1049 N   0  0  0  0  0
   -7.1836   12.2753   11.8797 C   0  0  0  0  0
   -7.1630   11.8868   13.1756 N   0  0  0  0  0
   -8.4473   12.4119   11.4279 N   0  0  0  0  0
    0.0559    9.5656    8.4500 C   0  0  0  0  0
    0.3717   11.0095    8.1888 C   0  0  0  0  0
   -0.4708   11.8994    7.5540 C   0  0  0  0  0
    0.1004   13.1389    7.5815 N   0  0  0  0  0
    1.3553   13.0637    8.1382 C   0  0  0  0  0
    2.3161   14.0648    8.3217 C   0  0  0  0  0
    3.5293   13.6982    8.9087 C   0  0  0  0  0
    3.7635   12.3843    9.3073 C   0  0  0  0  0
    2.7853   11.3971    9.1304 C   0  0  0  0  0
    1.5567   11.7371    8.5276 C   0  0  0  0  0
   -3.3129    5.7074    9.1925 C   0  0  0  0  0
   -3.9031    6.3169    8.3036 O   0  0  0  0  0
   -3.9985    4.8950   10.0496 N   0  0  0  0  0
   -2.4480    5.4603    0.0329 N   0  0  0  0  0
   -1.3645    6.2929    0.1688 C   0  0  0  0  0
   -1.4719    7.4915    0.4112 O   0  0  0  0  0
   -0.0318    5.6165   -0.0003 C   0  0  0  0  0
   -7.4440    4.1108   -3.5993 H   0  0  0  0  0
   -5.7539    4.0462   -3.1005 H   0  0  0  0  0
   -6.4968    5.6059   -3.5113 H   0  0  0  0  0
   -7.2215    3.8303   -1.1162 H   0  0  0  0  0
   -8.1072    5.2796   -1.5795 H   0  0  0  0  0
   -6.6091    5.8234    0.2399 H   0  0  0  0  0
   -6.0950    6.6817   -1.2081 H   0  0  0  0  0
   -4.3289    4.9682   -1.6153 H   0  0  0  0  0
   -4.8413    4.0691   -0.1951 H   0  0  0  0  0
   -3.8809    6.9899   -0.0989 H   0  0  0  0  0
   -2.7774    7.4235    1.9603 H   0  0  0  0  0
   -2.6706    7.7014    4.1284 H   0  0  0  0  0
   -3.5074    4.7643    4.1957 H   0  0  0  0  0
   -3.3714    5.6635    5.7044 H   0  0  0  0  0
   -0.0024    4.2441    5.0250 H   0  0  0  0  0
   -1.3946    2.2683    4.7778 H   0  0  0  0  0
   -2.7721    3.1506    5.4418 H   0  0  0  0  0
   -0.1556    2.5996    6.9784 H   0  0  0  0  0
   -1.5918    1.5817    7.0414 H   0  0  0  0  0
   -1.8091    2.8828    8.9581 H   0  0  0  0  0
   -2.9162    3.6095    7.7982 H   0  0  0  0  0
   -1.1192    5.3675    7.3190 H   0  0  0  0  0
   -0.0993    4.6196    8.5217 H   0  0  0  0  0
   -1.5066    5.3381   10.3293 H   0  0  0  0  0
   -1.8799    7.6172    8.4773 H   0  0  0  0  0
    0.1863    9.6713   10.5823 H   0  0  0  0  0
   -1.5365   11.1319   10.4260 H   0  0  0  0  0
   -4.9614   10.7759    9.3048 H   0  0  0  0  0
   -3.4599   10.7411   11.9464 H   0  0  0  0  0
   -5.0917   10.1777   11.5732 H   0  0  0  0  0
   -4.7802   12.6306   12.7203 H   0  0  0  0  0
   -4.2213   14.2154   10.6388 H   0  0  0  0  0
   -2.8735   13.2571   11.3228 H   0  0  0  0  0
   -3.5718   12.6770    6.3522 H   0  0  0  0  0
   -6.0062   11.4161    7.4240 H   0  0  0  0  0
   -6.1790    9.4636    5.3747 H   0  0  0  0  0
   -3.8240    7.9037    6.2690 H   0  0  0  0  0
   -5.7172    8.3491    8.2026 H   0  0  0  0  0
   -6.8709    9.6114    7.8226 H   0  0  0  0  0
   -8.4873    7.3032    9.0296 H   0  0  0  0  0
   -9.1179    5.6925    5.2305 H   0  0  0  0  0
   -7.1923    7.3197    5.0282 H   0  0  0  0  0
   -4.8104   14.7978    6.6595 H   0  0  0  0  0
   -6.0508   13.9939    7.5873 H   0  0  0  0  0
   -4.5829   14.3614    4.1880 H   0  0  0  0  0
   -4.7506   14.4325    1.7145 H   0  0  0  0  0
   -5.9911   13.9177   -0.3509 H   0  0  0  0  0
   -8.2114   12.8181   -0.2342 H   0  0  0  0  0
   -9.2014   12.2539    1.9498 H   0  0  0  0  0
   -9.0758   12.2626    4.4284 H   0  0  0  0  0
   -7.8637   12.7816    6.4909 H   0  0  0  0  0
   -7.7848   12.4956   13.7039 H   0  0  0  0  0
   -7.5797   10.9701   13.2961 H   0  0  0  0  0
   -8.4506   12.6199   10.4329 H   0  0  0  0  0
   -9.0767   11.6482   11.6354 H   0  0  0  0  0
   -0.6200    9.2122    7.6616 H   0  0  0  0  0
    0.9698    8.9653    8.3543 H   0  0  0  0  0
   -1.4423   11.7484    7.1056 H   0  0  0  0  0
   -0.3306   13.9857    7.2341 H   0  0  0  0  0
    2.1339   15.0882    8.0094 H   0  0  0  0  0
    4.3016   14.4506    9.0511 H   0  0  0  0  0
    4.7178   12.1202    9.7557 H   0  0  0  0  0
    2.9855   10.3760    9.4398 H   0  0  0  0  0
   -3.5660    4.4498   10.8479 H   0  0  0  0  0
   -5.0065    4.8790    9.9707 H   0  0  0  0  0
   -2.2994    4.4623    0.1113 H   0  0  0  0  0
   -0.1410    4.5405   -0.1638 H   0  0  0  0  0
    0.5665    5.7715    0.9012 H   0  0  0  0  0
    0.4788    6.0485   -0.8652 H   0  0  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  2  3  1  0  0  0
  2 82  1  0  0  0
  2 83  1  0  0  0
  3  4  1  0  0  0
  3 84  1  0  0  0
  3 85  1  0  0  0
  4  5  1  0  0  0
  4 86  1  0  0  0
  4 87  1  0  0  0
  5 75  1  0  0  0
  5  6  1  0  0  0
  5 88  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 89  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 90  1  0  0  0
 10 11  1  0  0  0
 10 91  1  0  0  0
 10 92  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 93  1  0  0  0
 14 15  1  0  0  0
 14 94  1  0  0  0
 14 95  1  0  0  0
 15 16  1  0  0  0
 15 96  1  0  0  0
 15 97  1  0  0  0
 16 17  1  0  0  0
 16 98  1  0  0  0
 16 99  1  0  0  0
 17 18  1  0  0  0
 17100  1  0  0  0
 17101  1  0  0  0
 18 72  1  0  0  0
 18 19  1  0  0  0
 18102  1  0  0  0
 19 20  1  0  0  0
 19103  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 62  1  0  0  0
 22 23  1  0  0  0
 22104  1  0  0  0
 23 24  1  0  0  0
 23105  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26106  1  0  0  0
 27 28  1  0  0  0
 27107  1  0  0  0
 27108  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28109  1  0  0  0
 29 30  1  0  0  0
 29110  1  0  0  0
 29111  1  0  0  0
 30 31  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 47  1  0  0  0
 33 34  1  0  0  0
 33112  1  0  0  0
 34 35  1  0  0  0
 34113  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37114  1  0  0  0
 38 39  1  0  0  0
 38115  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41116  1  0  0  0
 41117  1  0  0  0
 42 43  2  0  0  0
 42 46  1  0  0  0
 43 44  1  0  0  0
 43118  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45119  1  0  0  0
 46120  1  0  0  0
 47 48  1  0  0  0
 47121  1  0  0  0
 47122  1  0  0  0
 48 57  1  0  0  0
 48 49  2  0  0  0
 49 50  1  0  0  0
 49123  1  0  0  0
 50 55  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51124  1  0  0  0
 52 53  2  0  0  0
 52125  1  0  0  0
 53 54  1  0  0  0
 53126  1  0  0  0
 54 55  2  0  0  0
 54127  1  0  0  0
 55 56  1  0  0  0
 56 57  2  0  0  0
 56128  1  0  0  0
 57129  1  0  0  0
 58 59  2  0  0  0
 59 61  1  0  0  0
 59 60  1  0  0  0
 60130  1  0  0  0
 60131  1  0  0  0
 61132  1  0  0  0
 61133  1  0  0  0
 62 63  1  0  0  0
 62134  1  0  0  0
 62135  1  0  0  0
 63 71  1  0  0  0
 63 64  2  0  0  0
 64 65  1  0  0  0
 64136  1  0  0  0
 65 66  1  0  0  0
 65137  1  0  0  0
 66 71  1  0  0  0
 66 67  2  0  0  0
 67 68  1  0  0  0
 67138  1  0  0  0
 68 69  2  0  0  0
 68139  1  0  0  0
 69 70  1  0  0  0
 69140  1  0  0  0
 70 71  2  0  0  0
 70141  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74142  1  0  0  0
 74143  1  0  0  0
 75 76  1  0  0  0
 75144  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78145  1  0  0  0
 78146  1  0  0  0
 78147  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL509582

>  <PubChem CID>
44158336

>  <Formula>
C54H69N15O9

>  <Molecular Weight>
1072.242000

>  <IUPAC Name>
(3R,6S,9S,17S,20S,23S,25S)-9-[[(2S)-2-acetamidohexanoyl]amino]-25-(diaminomethylideneamino)-6-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C2CC(CN2C(=O)C(NC(=O)C(NC1=O)CC3=CN=CN3)CC4=CC5=CC=CC=C5C=C4)N=C(N)N)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](CN2C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC3=CN=CN3)CC4=CC5=CC=CC=C5C=C4)N=C(N)N)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C54H69N15O9/c1-3-4-14-40(62-30(2)70)48(73)66-43-25-46(71)59-19-10-9-16-39(47(55)72)64-49(74)41(22-34-26-60-38-15-8-7-13-37(34)38)67-52(77)45-24-36(63-54(56)57)28-69(45)53(78)44(21-31-17-18-32-11-5-6-12-33(32)20-31)68-50(75)42(65-51(43)76)23-35-27-58-29-61-35/h5-8,11-13,15,17-18,20,26-27,29,36,39-45,60H,3-4,9-10,14,16,19,21-25,28H2,1-2H3,(H2,55,72)(H,58,61)(H,59,71)(H,62,70)(H,64,74)(H,65,76)(H,66,73)(H,67,77)(H,68,75)(H4,56,57,63)/t36-,39-,40-,41-,42-,43-,44+,45-/m0/s1

>  <InChI Key>
AODONYDDQNDROG-QLXMJECZSA-N

