
 CHEMBL3798421

225232  0  0  0  0  0  0  0  0999 V2000
   14.1438    3.0144  -11.0418 C   0  0  0  0  0
   15.0660    4.1964  -10.9717 C   0  0  0  0  0
   16.1112    4.2119  -11.6253 O   0  0  0  0  0
   14.7740    5.2880  -10.2212 N   0  0  0  0  0
   13.6256    5.6442   -9.3715 C   0  0  0  0  0
   12.2583    5.5167  -10.0699 C   0  0  0  0  0
   11.1382    6.0628   -9.2463 C   0  0  0  0  0
   10.5197    7.2933   -9.2088 C   0  0  0  0  0
    9.5254    7.3112   -8.2640 N   0  0  0  0  0
    9.5368    6.1157   -7.7225 C   0  0  0  0  0
   10.4949    5.3218   -8.2826 N   0  0  0  0  0
   13.6754    4.8598   -8.0462 C   0  0  0  0  0
   13.1134    3.7639   -7.9248 O   0  0  0  0  0
   14.3806    5.2929   -6.9665 N   0  0  0  0  0
   15.0529    6.5611   -6.6316 C   0  0  0  0  0
   16.1708    6.9857   -7.5968 C   0  0  0  0  0
   17.1021    8.0072   -6.9747 C   0  0  0  0  0
   18.2019    7.5925   -6.2119 C   0  0  0  0  0
   19.0418    8.5315   -5.6097 C   0  0  0  0  0
   18.7906    9.8936   -5.7609 C   0  0  0  0  0
   17.6974   10.3179   -6.5134 C   0  0  0  0  0
   16.8563    9.3805   -7.1172 C   0  0  0  0  0
   14.0236    7.6896   -6.4521 C   0  0  0  0  0
   13.4751    8.2071   -7.4304 O   0  0  0  0  0
   13.6361    8.1438   -5.2337 N   0  0  0  0  0
   13.9048    7.7162   -3.8598 C   0  0  0  0  0
   13.3878    6.3075   -3.5301 C   0  0  0  0  0
   13.4126    6.0786   -2.0110 C   0  0  0  0  0
   12.7165    4.7883   -1.5885 C   0  0  0  0  0
   12.9041    4.5594   -0.1651 N   0  0  0  0  0
   12.3696    5.3226    0.8127 C   0  0  0  0  0
   11.4045    6.1613    0.7446 N   0  0  0  0  0
   12.9779    5.1195    1.9966 N   0  0  0  0  0
   15.3784    7.9007   -3.4425 C   0  0  0  0  0
   16.2175    7.0151   -3.6298 O   0  0  0  0  0
   15.8138    9.0483   -2.8619 N   0  0  0  0  0
   15.0914   10.2450   -2.4058 C   0  0  0  0  0
   14.5145   11.0886   -3.5524 C   0  0  0  0  0
   14.3493   12.5261   -3.1511 C   0  0  0  0  0
   13.1746   13.1294   -2.7482 C   0  0  0  0  0
   13.4454   14.4305   -2.4243 N   0  0  0  0  0
   14.7836   14.6950   -2.5996 C   0  0  0  0  0
   15.5054   15.8737   -2.3767 C   0  0  0  0  0
   16.8776   15.8533   -2.6417 C   0  0  0  0  0
   17.4996   14.6998   -3.1133 C   0  0  0  0  0
   16.7625   13.5295   -3.3311 C   0  0  0  0  0
   15.3766   13.5221   -3.0681 C   0  0  0  0  0
   14.0434    9.8826   -1.3193 C   0  0  0  0  0
   12.8303    9.9824   -1.5111 O   0  0  0  0  0
   14.4660    9.3601   -0.1243 N   0  0  0  0  0
   15.8191    9.3115    0.3953 C   0  0  0  0  0
   16.2833   10.6781    0.8817 C   0  0  0  0  0
   17.8008   10.7983    0.8585 C   0  0  0  0  0
   18.1161   12.1695    1.0712 O   0  0  0  0  0
   19.4682   12.4774    0.7431 C   0  0  0  0  0
   19.6320   13.9907    0.7659 C   0  0  0  0  0
   20.9552   14.3432    0.3620 O   0  0  0  0  0
   21.1116   15.7614    0.3540 C   0  0  0  0  0
   22.5477   16.1276    0.0040 C   0  0  0  0  0
   22.6896   17.5400    0.1344 O   0  0  0  0  0
   24.0292   17.9758   -0.0775 C   0  0  0  0  0
   24.1207   19.3982    0.4559 C   0  0  0  0  0
   25.5415   19.9415    0.3971 C   0  0  0  0  0
   25.7557   20.9528    1.4160 N   0  0  0  0  0
   26.0778   20.7328    2.7298 C   0  0  0  0  0
   26.2006   21.6943    3.4942 O   0  0  0  0  0
   26.3118   19.2917    3.1986 C   0  0  0  0  0
   27.5547   18.8437    2.6689 O   0  0  0  0  0
   28.1053   17.7459    3.3820 C   0  0  0  0  0
   29.5800   17.5692    3.0139 C   0  0  0  0  0
   29.9397   16.6482    2.2741 O   0  0  0  0  0
   30.5451   18.4151    3.4844 N   0  0  0  0  0
   30.4937   19.5252    4.4660 C   0  0  0  0  0
   29.4226   20.5675    4.1287 C   0  0  0  0  0
   29.6461   21.9603    4.6125 C   0  0  0  0  0
   30.7484   22.7117    4.9561 C   0  0  0  0  0
   30.3855   23.9927    5.2899 N   0  0  0  0  0
   29.0838   24.0389    5.1297 C   0  0  0  0  0
   28.5883   22.8383    4.7143 N   0  0  0  0  0
   30.3046   18.8672    5.8452 C   0  0  0  0  0
   29.1836   18.7030    6.3424 O   0  0  0  0  0
   31.3356   18.2642    6.5056 N   0  0  0  0  0
   32.7929   18.5063    6.4875 C   0  0  0  0  0
   33.4636   18.2344    5.1322 C   0  0  0  0  0
   34.9638   18.0712    5.2268 C   0  0  0  0  0
   35.5274   16.8339    5.5640 C   0  0  0  0  0
   36.9134   16.6872    5.6398 C   0  0  0  0  0
   37.7473   17.7738    5.3824 C   0  0  0  0  0
   37.1965   19.0103    5.0533 C   0  0  0  0  0
   35.8114   19.1597    4.9780 C   0  0  0  0  0
   33.0207   19.9310    7.0183 C   0  0  0  0  0
   33.2108   20.8714    6.2406 O   0  0  0  0  0
   32.8746   20.2483    8.3390 N   0  0  0  0  0
   32.9833   19.4453    9.5711 C   0  0  0  0  0
   32.0266   18.2504    9.6761 C   0  0  0  0  0
   31.8817   17.7533   11.1199 C   0  0  0  0  0
   30.9944   16.5117   11.2004 C   0  0  0  0  0
   30.8586   16.0694   12.5755 N   0  0  0  0  0
   30.0619   16.6550   13.4954 C   0  0  0  0  0
   29.1046   17.4860   13.3212 N   0  0  0  0  0
   30.3579   16.2428   14.7424 N   0  0  0  0  0
   34.4608   19.0456    9.7176 C   0  0  0  0  0
   34.8995   18.0409    9.1480 O   0  0  0  0  0
   35.3679   19.8428   10.3529 N   0  0  0  0  0
   35.1957   20.8822   11.3842 C   0  0  0  0  0
   34.4139   22.1389   10.9809 C   0  0  0  0  0
   34.5055   23.2161   12.0236 C   0  0  0  0  0
   33.6302   23.3902   13.0790 C   0  0  0  0  0
   34.0503   24.4604   13.8186 N   0  0  0  0  0
   35.1934   24.9932   13.2714 C   0  0  0  0  0
   35.9668   26.0816   13.6910 C   0  0  0  0  0
   37.0859   26.4142   12.9235 C   0  0  0  0  0
   37.4153   25.6857   11.7832 C   0  0  0  0  0
   36.6329   24.5970   11.3794 C   0  0  0  0  0
   35.4986   24.2398   12.1364 C   0  0  0  0  0
   34.6274   20.2000   12.6385 C   0  0  0  0  0
   33.4336   19.9619   12.7987 O   0  0  0  0  0
   35.5502   19.6917   13.5099 N   0  0  0  0  0
   14.7457    2.1010  -11.0816 H   0  0  0  0  0
   13.5413    3.0841  -11.9517 H   0  0  0  0  0
   13.4926    2.9270  -10.1772 H   0  0  0  0  0
   15.4952    5.9930  -10.3165 H   0  0  0  0  0
   13.7703    6.7016   -9.1576 H   0  0  0  0  0
   12.0209    4.4781  -10.3181 H   0  0  0  0  0
   12.2919    6.0547  -11.0260 H   0  0  0  0  0
   10.7377    8.1684   -9.8080 H   0  0  0  0  0
    8.8850    5.7721   -6.9307 H   0  0  0  0  0
   10.7147    4.3691   -8.0161 H   0  0  0  0  0
   14.3271    4.6235   -6.2087 H   0  0  0  0  0
   15.5128    6.3421   -5.6723 H   0  0  0  0  0
   15.7698    7.4108   -8.5228 H   0  0  0  0  0
   16.7592    6.1099   -7.8992 H   0  0  0  0  0
   18.4074    6.5333   -6.0714 H   0  0  0  0  0
   19.8937    8.1959   -5.0239 H   0  0  0  0  0
   19.4514   10.6231   -5.3006 H   0  0  0  0  0
   17.5010   11.3802   -6.6374 H   0  0  0  0  0
   16.0068    9.7326   -7.7006 H   0  0  0  0  0
   12.9028    8.8388   -5.3372 H   0  0  0  0  0
   13.2966    8.4004   -3.2707 H   0  0  0  0  0
   13.9869    5.5358   -4.0240 H   0  0  0  0  0
   12.3604    6.2015   -3.9001 H   0  0  0  0  0
   12.9310    6.9265   -1.5096 H   0  0  0  0  0
   14.4509    6.0604   -1.6570 H   0  0  0  0  0
   13.1453    3.9394   -2.1319 H   0  0  0  0  0
   11.6494    4.8201   -1.8347 H   0  0  0  0  0
   13.8499    4.2678    0.0611 H   0  0  0  0  0
   11.0372    6.1872   -0.2070 H   0  0  0  0  0
   13.0405    4.1373    2.2334 H   0  0  0  0  0
   12.4571    5.6126    2.7172 H   0  0  0  0  0
   16.8189    9.0481   -2.7370 H   0  0  0  0  0
   15.8644   10.8426   -1.9099 H   0  0  0  0  0
   13.5508   10.6947   -3.8932 H   0  0  0  0  0
   15.1857   11.0480   -4.4197 H   0  0  0  0  0
   12.1712   12.7341   -2.6481 H   0  0  0  0  0
   12.7665   15.1003   -2.0896 H   0  0  0  0  0
   15.0231   16.7741   -2.0102 H   0  0  0  0  0
   17.4657   16.7538   -2.4792 H   0  0  0  0  0
   18.5677   14.7085   -3.3157 H   0  0  0  0  0
   17.2591   12.6383   -3.7016 H   0  0  0  0  0
   13.7025    9.1504    0.5128 H   0  0  0  0  0
   16.4771    8.9219   -0.3846 H   0  0  0  0  0
   15.8284    8.5912    1.2202 H   0  0  0  0  0
   15.9056   10.8686    1.8942 H   0  0  0  0  0
   15.8567   11.4820    0.2687 H   0  0  0  0  0
   18.1854   10.4772   -0.1166 H   0  0  0  0  0
   18.2588   10.1877    1.6438 H   0  0  0  0  0
   19.7209   12.0997   -0.2550 H   0  0  0  0  0
   20.1448   12.0045    1.4639 H   0  0  0  0  0
   19.4328   14.3681    1.7763 H   0  0  0  0  0
   18.9008   14.4500    0.0892 H   0  0  0  0  0
   20.8596   16.1715    1.3400 H   0  0  0  0  0
   20.4272   16.2097   -0.3766 H   0  0  0  0  0
   22.7860   15.8152   -1.0191 H   0  0  0  0  0
   23.2354   15.6115    0.6848 H   0  0  0  0  0
   24.2623   17.9366   -1.1467 H   0  0  0  0  0
   24.7253   17.3274    0.4677 H   0  0  0  0  0
   23.7365   19.4092    1.4842 H   0  0  0  0  0
   23.4431   20.0554   -0.1038 H   0  0  0  0  0
   25.7299   20.4088   -0.5752 H   0  0  0  0  0
   26.2794   19.1454    0.5269 H   0  0  0  0  0
   25.6150   21.9264    1.1744 H   0  0  0  0  0
   25.5031   18.6346    2.8692 H   0  0  0  0  0
   26.3210   19.2985    4.2949 H   0  0  0  0  0
   27.5655   16.8350    3.0995 H   0  0  0  0  0
   28.0048   17.8651    4.4606 H   0  0  0  0  0
   31.4587   18.1703    3.1243 H   0  0  0  0  0
   31.4694   20.0071    4.4239 H   0  0  0  0  0
   28.4617   20.2479    4.5378 H   0  0  0  0  0
   29.3200   20.6369    3.0381 H   0  0  0  0  0
   31.7889   22.4159    4.9694 H   0  0  0  0  0
   28.4533   24.9032    5.2865 H   0  0  0  0  0
   27.6190   22.6337    4.4823 H   0  0  0  0  0
   30.9843   17.8181    7.3408 H   0  0  0  0  0
   33.2155   17.7986    7.2027 H   0  0  0  0  0
   33.2639   19.0250    4.4039 H   0  0  0  0  0
   33.0489   17.3165    4.6949 H   0  0  0  0  0
   34.8929   15.9743    5.7669 H   0  0  0  0  0
   37.3429   15.7234    5.8997 H   0  0  0  0  0
   38.8261   17.6570    5.4385 H   0  0  0  0  0
   37.8441   19.8597    4.8528 H   0  0  0  0  0
   35.3981   20.1337    4.7204 H   0  0  0  0  0
   33.0190   21.2442    8.4647 H   0  0  0  0  0
   32.7028   20.1248   10.3718 H   0  0  0  0  0
   32.3652   17.4097    9.0654 H   0  0  0  0  0
   31.0342   18.5504    9.3205 H   0  0  0  0  0
   31.4533   18.5525   11.7360 H   0  0  0  0  0
   32.8682   17.5190   11.5379 H   0  0  0  0  0
   31.4514   15.6990   10.6242 H   0  0  0  0  0
   30.0125   16.6978   10.7515 H   0  0  0  0  0
   31.7416   15.7751   12.9803 H   0  0  0  0  0
   28.9993   17.6855   12.3271 H   0  0  0  0  0
   30.3950   15.2345   14.8158 H   0  0  0  0  0
   29.6596   16.6138   15.3805 H   0  0  0  0  0
   36.2850   19.4117   10.3249 H   0  0  0  0  0
   36.2220   21.1963   11.6199 H   0  0  0  0  0
   33.3530   21.9369   10.8192 H   0  0  0  0  0
   34.7996   22.5193   10.0270 H   0  0  0  0  0
   32.7434   22.8375   13.3663 H   0  0  0  0  0
   33.5901   24.8137   14.6464 H   0  0  0  0  0
   35.7080   26.6553   14.5751 H   0  0  0  0  0
   37.7035   27.2595   13.2186 H   0  0  0  0  0
   38.2850   25.9687   11.1954 H   0  0  0  0  0
   36.8970   24.0453   10.4824 H   0  0  0  0  0
   36.5089   20.0123   13.5279 H   0  0  0  0  0
   35.1853   19.2615   14.3512 H   0  0  0  0  0
  1  2  1  0  0  0
  1119  1  0  0  0
  1120  1  0  0  0
  1121  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4122  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  5123  1  0  0  0
  6  7  1  0  0  0
  6124  1  0  0  0
  6125  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8126  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10127  1  0  0  0
 11128  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14129  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15130  1  0  0  0
 16 17  1  0  0  0
 16131  1  0  0  0
 16132  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18133  1  0  0  0
 19 20  2  0  0  0
 19134  1  0  0  0
 20 21  1  0  0  0
 20135  1  0  0  0
 21 22  2  0  0  0
 21136  1  0  0  0
 22137  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25138  1  0  0  0
 26 34  1  0  0  0
 26 27  1  0  0  0
 26139  1  0  0  0
 27 28  1  0  0  0
 27140  1  0  0  0
 27141  1  0  0  0
 28 29  1  0  0  0
 28142  1  0  0  0
 28143  1  0  0  0
 29 30  1  0  0  0
 29144  1  0  0  0
 29145  1  0  0  0
 30 31  1  0  0  0
 30146  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 32147  1  0  0  0
 33148  1  0  0  0
 33149  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36150  1  0  0  0
 37 48  1  0  0  0
 37 38  1  0  0  0
 37151  1  0  0  0
 38 39  1  0  0  0
 38152  1  0  0  0
 38153  1  0  0  0
 39 47  1  0  0  0
 39 40  2  0  0  0
 40 41  1  0  0  0
 40154  1  0  0  0
 41 42  1  0  0  0
 41155  1  0  0  0
 42 47  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43156  1  0  0  0
 44 45  2  0  0  0
 44157  1  0  0  0
 45 46  1  0  0  0
 45158  1  0  0  0
 46 47  2  0  0  0
 46159  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 51  1  0  0  0
 50160  1  0  0  0
 51 52  1  0  0  0
 51161  1  0  0  0
 51162  1  0  0  0
 52 53  1  0  0  0
 52163  1  0  0  0
 52164  1  0  0  0
 53 54  1  0  0  0
 53165  1  0  0  0
 53166  1  0  0  0
 54 55  1  0  0  0
 55 56  1  0  0  0
 55167  1  0  0  0
 55168  1  0  0  0
 56 57  1  0  0  0
 56169  1  0  0  0
 56170  1  0  0  0
 57 58  1  0  0  0
 58 59  1  0  0  0
 58171  1  0  0  0
 58172  1  0  0  0
 59 60  1  0  0  0
 59173  1  0  0  0
 59174  1  0  0  0
 60 61  1  0  0  0
 61 62  1  0  0  0
 61175  1  0  0  0
 61176  1  0  0  0
 62 63  1  0  0  0
 62177  1  0  0  0
 62178  1  0  0  0
 63 64  1  0  0  0
 63179  1  0  0  0
 63180  1  0  0  0
 64 65  1  0  0  0
 64181  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67 68  1  0  0  0
 67182  1  0  0  0
 67183  1  0  0  0
 68 69  1  0  0  0
 69 70  1  0  0  0
 69184  1  0  0  0
 69185  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72186  1  0  0  0
 73 80  1  0  0  0
 73 74  1  0  0  0
 73187  1  0  0  0
 74 75  1  0  0  0
 74188  1  0  0  0
 74189  1  0  0  0
 75 76  2  0  0  0
 75 79  1  0  0  0
 76 77  1  0  0  0
 76190  1  0  0  0
 77 78  2  0  0  0
 78 79  1  0  0  0
 78191  1  0  0  0
 79192  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 83  1  0  0  0
 82193  1  0  0  0
 83 91  1  0  0  0
 83 84  1  0  0  0
 83194  1  0  0  0
 84 85  1  0  0  0
 84195  1  0  0  0
 84196  1  0  0  0
 85 86  2  0  0  0
 85 90  1  0  0  0
 86 87  1  0  0  0
 86197  1  0  0  0
 87 88  2  0  0  0
 87198  1  0  0  0
 88 89  1  0  0  0
 88199  1  0  0  0
 89 90  2  0  0  0
 89200  1  0  0  0
 90201  1  0  0  0
 91 93  1  0  0  0
 91 92  2  0  0  0
 93 94  1  0  0  0
 93202  1  0  0  0
 94102  1  0  0  0
 94 95  1  0  0  0
 94203  1  0  0  0
 95 96  1  0  0  0
 95204  1  0  0  0
 95205  1  0  0  0
 96 97  1  0  0  0
 96206  1  0  0  0
 96207  1  0  0  0
 97 98  1  0  0  0
 97208  1  0  0  0
 97209  1  0  0  0
 98 99  1  0  0  0
 98210  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
100211  1  0  0  0
101212  1  0  0  0
101213  1  0  0  0
102104  1  0  0  0
102103  2  0  0  0
104105  1  0  0  0
104214  1  0  0  0
105116  1  0  0  0
105106  1  0  0  0
105215  1  0  0  0
106107  1  0  0  0
106216  1  0  0  0
106217  1  0  0  0
107115  1  0  0  0
107108  2  0  0  0
108109  1  0  0  0
108218  1  0  0  0
109110  1  0  0  0
109219  1  0  0  0
110115  1  0  0  0
110111  2  0  0  0
111112  1  0  0  0
111220  1  0  0  0
112113  2  0  0  0
112221  1  0  0  0
113114  1  0  0  0
113222  1  0  0  0
114115  2  0  0  0
114223  1  0  0  0
116118  1  0  0  0
116117  2  0  0  0
118224  1  0  0  0
118225  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3798421

>  <PubChem CID>
127047475

>  <Formula>
C80H107N23O15

>  <Molecular Weight>
1630.882000

>  <IUPAC Name>
(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[2-[3-[2-[2-[3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-carbamimidamidopentanamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NC(CC5=CN=CN5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC7=CNC8=CC=CC=C87)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](CCCNC(=N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@H](CC6=CC=CC=C6)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)N

>  <InChI Std. ID>
InChI=1S/C80H107N23O15/c1-50(104)96-67(40-55-44-86-48-94-55)77(113)101-64(36-51-16-4-2-5-17-51)75(111)99-62(25-13-27-91-80(84)85)74(110)103-66(39-54-43-93-60-23-11-9-21-58(54)60)72(108)89-29-15-31-116-33-35-117-34-32-115-30-14-28-88-69(105)46-118-47-70(106)97-68(41-56-45-87-49-95-56)78(114)102-65(37-52-18-6-3-7-19-52)76(112)98-61(24-12-26-90-79(82)83)73(109)100-63(71(81)107)38-53-42-92-59-22-10-8-20-57(53)59/h2-11,16-23,42-45,48-49,61-68,92-93H,12-15,24-41,46-47H2,1H3,(H2,81,107)(H,86,94)(H,87,95)(H,88,105)(H,89,108)(H,96,104)(H,97,106)(H,98,112)(H,99,111)(H,100,109)(H,101,113)(H,102,114)(H,103,110)(H4,82,83,90)(H4,84,85,91)/t61-,62-,63-,64+,65+,66-,67-,68-/m0/s1

>  <InChI Key>
CDSFGYYJZFLWLX-HJJFOVLISA-N

