
 CHEMBL524678

317320  0  0  0  0  0  0  0  0999 V2000
   20.5308   27.3552    7.8777 C   0  0  0  0  0
   20.5932   25.8370    7.8257 C   0  0  0  0  0
   19.2124   25.2093    8.0255 C   0  0  0  0  0
   19.2381   23.6763    8.0336 C   0  0  0  0  0
   19.6938   23.0896    6.6972 C   0  0  0  0  0
   19.5996   21.5623    6.6729 C   0  0  0  0  0
   20.1352   20.9602    5.3680 C   0  0  0  0  0
   19.3191   21.3782    4.1442 C   0  0  0  0  0
   19.8606   20.7624    2.8545 C   0  0  0  0  0
   19.0386   21.2396    1.6571 C   0  0  0  0  0
   19.5668   20.6723    0.3415 C   0  0  0  0  0
   18.7230   21.1657   -0.8331 C   0  0  0  0  0
   19.2175   20.5934   -2.1570 C   0  0  0  0  0
   18.3868   21.0813   -3.3277 C   0  0  0  0  0
   17.5173   21.9400   -3.2392 O   0  0  0  0  0
   18.7308   20.4693   -4.5143 N   0  0  0  0  0
   18.1241   20.8519   -5.7711 C   0  0  0  0  0
   18.7931   22.0804   -6.3869 C   0  0  0  0  0
   20.2988   21.9318   -6.6377 C   0  0  0  0  0
   20.6345   20.8186   -7.6379 C   0  0  0  0  0
   22.1263   20.7350   -7.9904 C   0  0  0  0  0
   22.6379   22.0171   -8.6818 C   0  0  0  0  0
   21.9204   22.8056   -9.2919 O   0  0  0  0  0
   24.0141   22.1308   -8.6742 N   0  0  0  0  0
   24.6925   23.2753   -9.2779 C   0  0  0  0  0
   26.1459   23.3569   -8.7924 C   0  0  0  0  0
   26.2512   23.5713   -7.2813 C   0  0  0  0  0
   27.7129   23.7196   -6.8466 C   0  0  0  0  0
   27.8712   23.8887   -5.3352 C   0  0  0  0  0
   27.1692   25.0685   -4.8542 N   0  0  0  0  0
   24.6665   23.1241  -10.8089 C   0  0  0  0  0
   25.5283   22.5334  -11.4520 O   0  0  0  0  0
   23.5400   23.6084  -11.4163 N   0  0  0  0  0
   22.9673   20.4110   -6.8274 N   0  0  0  0  0
   23.0841   19.1210   -6.3604 C   0  0  0  0  0
   22.5296   18.1766   -6.9198 O   0  0  0  0  0
   24.0875   18.8830   -5.2041 C   0  0  0  0  0
   25.4417   18.4113   -5.7647 C   0  0  0  0  0
   26.1086   19.2947   -6.8222 C   0  0  0  0  0
   27.4188   18.6337   -7.2771 C   0  0  0  0  0
   28.2215   19.4506   -8.2868 C   0  0  0  0  0
   27.5256   19.5777   -9.5563 N   0  0  0  0  0
   24.2139   20.0081   -4.2739 N   0  0  0  0  0
   24.4185   20.0161   -2.9221 C   0  0  0  0  0
   24.0841   21.0740   -2.3718 O   0  0  0  0  0
   25.2011   18.9364   -2.1161 C   0  0  0  0  0
   25.0004   17.4663   -2.4932 C   0  0  0  0  0
   25.8756   16.4611   -1.7344 C   0  0  0  0  0
   25.8808   15.0799   -2.4147 C   0  0  0  0  0
   24.5062   14.4386   -2.6117 C   0  0  0  0  0
   23.8077   14.2830   -1.3462 N   0  0  0  0  0
   26.6177   19.3167   -2.0954 N   0  0  0  0  0
   27.2486   19.6650   -0.9100 C   0  0  0  0  0
   26.6672   19.6985    0.1692 O   0  0  0  0  0
   28.7643   19.9217   -1.0489 C   0  0  0  0  0
   28.9935   21.1864   -1.8912 C   0  0  0  0  0
   30.2577   21.7977   -1.3048 C   0  0  0  0  0
   30.1200   21.4973    0.1762 C   0  0  0  0  0
   29.4838   20.1924    0.2064 N   0  0  0  0  0
   29.8040   19.2887    1.2041 C   0  0  0  0  0
   30.6226   19.5738    2.0849 O   0  0  0  0  0
   29.1698   17.8891    1.1400 C   0  0  0  0  0
   29.5552   17.1057    2.2999 N   0  0  0  0  0
   28.7266   16.9479    3.3902 C   0  0  0  0  0
   27.5184   17.1685    3.3561 O   0  0  0  0  0
   29.4157   16.3042    4.6128 C   0  0  0  0  0
   28.9096   16.8798    5.9447 C   0  0  0  0  0
   29.4786   18.2676    6.3170 C   0  0  0  0  0
   29.0173   19.3841    5.3814 C   0  0  0  0  0
   29.0755   18.6263    7.7517 C   0  0  0  0  0
   29.0937   14.8682    4.5310 N   0  0  0  0  0
   29.7510   14.0384    3.6505 C   0  0  0  0  0
   30.6803   14.4204    2.9400 O   0  0  0  0  0
   29.2216   12.5897    3.6097 C   0  0  0  0  0
   27.8800   12.5033    2.8663 C   0  0  0  0  0
   27.2138   11.1118    2.8461 C   0  0  0  0  0
   27.9205   10.0715    1.9738 C   0  0  0  0  0
   27.0397   10.5498    4.2463 C   0  0  0  0  0
   30.2294   11.7602    2.9624 N   0  0  0  0  0
   31.1201   11.0152    3.7000 C   0  0  0  0  0
   31.0305   10.8856    4.9201 O   0  0  0  0  0
   32.1380   10.2195    2.8711 C   0  0  0  0  0
   33.5221   10.4152    3.5028 C   0  0  0  0  0
   34.6350    9.6953    2.7801 C   0  0  0  0  0
   35.2551   10.2733    1.6640 C   0  0  0  0  0
   36.3113    9.6192    1.0254 C   0  0  0  0  0
   36.7376    8.3820    1.4979 C   0  0  0  0  0
   36.1155    7.7818    2.5847 C   0  0  0  0  0
   35.0651    8.4368    3.2259 C   0  0  0  0  0
   37.7806    7.7210    0.9200 O   0  0  0  0  0
   31.7163    8.8176    2.9243 N   0  0  0  0  0
   31.6040    8.0340    1.8006 C   0  0  0  0  0
   31.7057    8.4826    0.6600 O   0  0  0  0  0
   31.2021    6.5831    2.0703 C   0  0  0  0  0
   29.8550    6.3696    1.5796 N   0  0  0  0  0
   29.1414    5.2361    1.8940 C   0  0  0  0  0
   29.6218    4.2847    2.5069 O   0  0  0  0  0
   27.6835    5.2524    1.3893 C   0  0  0  0  0
   27.5947    4.4388    0.1022 C   0  0  0  0  0
   26.7955    4.7039    2.4114 N   0  0  0  0  0
   26.5666    5.3932    3.5874 C   0  0  0  0  0
   26.9845    6.5411    3.7493 O   0  0  0  0  0
   25.6750    4.6856    4.6372 C   0  0  0  0  0
   26.1085    3.2445    4.9292 C   0  0  0  0  0
   25.1240    2.5721    5.7160 O   0  0  0  0  0
   25.6610    5.4531    5.8998 N   0  0  0  0  0
   24.5009    5.8748    6.5024 C   0  0  0  0  0
   23.3928    5.6642    6.0085 O   0  0  0  0  0
   24.6657    6.7284    7.7859 C   0  0  0  0  0
   24.2233    8.1515    7.4601 C   0  0  0  0  0
   25.0391    8.6249    6.3072 C   0  0  0  0  0
   26.2099    8.9467    6.4547 O   0  0  0  0  0
   24.4091    8.5565    5.0966 N   0  0  0  0  0
   23.8214    6.2570    8.8796 N   0  0  0  0  0
   24.1558    5.1572    9.6412 C   0  0  0  0  0
   25.1643    4.4944    9.4356 O   0  0  0  0  0
   23.1343    4.8809   10.7642 C   0  0  0  0  0
   22.3096    3.6129   10.4323 C   0  0  0  0  0
   21.2268    3.7473    9.3308 C   0  0  0  0  0
   21.7807    3.9967    7.9320 C   0  0  0  0  0
   20.3705    2.4779    9.2807 C   0  0  0  0  0
   23.7870    4.7343   12.0806 N   0  0  0  0  0
   24.3565    5.6806   12.8902 C   0  0  0  0  0
   24.3036    5.4943   14.1121 O   0  0  0  0  0
   25.0191    6.9581   12.3278 C   0  0  0  0  0
   24.1437    8.1994   12.6279 C   0  0  0  0  0
   22.7074    8.1364   12.1395 C   0  0  0  0  0
   24.1317    8.4911   14.0363 O   0  0  0  0  0
   26.3121    7.1753   13.0061 N   0  0  0  0  0
   27.4137    6.3719   12.8182 C   0  0  0  0  0
   27.4120    5.4399   12.0191 O   0  0  0  0  0
   28.6562    6.8103   13.6107 C   0  0  0  0  0
   29.4992    5.6271   14.0887 C   0  0  0  0  0
   28.9290    4.9652   15.3029 C   0  0  0  0  0
   29.0336    5.4117   16.6066 C   0  0  0  0  0
   28.3548    4.5388   17.4139 N   0  0  0  0  0
   27.8147    3.5200   16.6653 C   0  0  0  0  0
   27.0446    2.4196   17.0601 C   0  0  0  0  0
   26.6266    1.5313   16.0643 C   0  0  0  0  0
   26.9661    1.7372   14.7295 C   0  0  0  0  0
   27.7310    2.8459   14.3525 C   0  0  0  0  0
   28.1650    3.7568   15.3362 C   0  0  0  0  0
   29.4741    7.5672   12.6921 O   0  0  0  0  0
   29.4165    8.9211   12.7983 C   0  0  0  0  0
   28.7174    9.5357   13.5952 O   0  0  0  0  0
   30.2831    9.5529   11.7111 C   0  0  0  0  0
   30.6878   10.9184   12.0908 N   0  0  0  0  0
   31.2612   11.6185   10.9504 C   0  0  0  0  0
   21.5290   27.7785    7.7275 H   0  0  0  0  0
   20.1559   27.7010    8.8458 H   0  0  0  0  0
   19.8754   27.7466    7.0931 H   0  0  0  0  0
   21.2807   25.4755    8.5988 H   0  0  0  0  0
   21.0101   25.5458    6.8560 H   0  0  0  0  0
   18.5317   25.5582    7.2388 H   0  0  0  0  0
   18.7937   25.5533    8.9792 H   0  0  0  0  0
   18.2265   23.3165    8.2590 H   0  0  0  0  0
   19.8899   23.3206    8.8401 H   0  0  0  0  0
   20.7306   23.3782    6.4938 H   0  0  0  0  0
   19.0725   23.5179    5.9036 H   0  0  0  0  0
   18.5593   21.2498    6.8232 H   0  0  0  0  0
   20.1799   21.1512    7.5081 H   0  0  0  0  0
   20.1215   19.8670    5.4557 H   0  0  0  0  0
   21.1834   21.2543    5.2333 H   0  0  0  0  0
   19.3341   22.4678    4.0356 H   0  0  0  0  0
   18.2727   21.0810    4.2843 H   0  0  0  0  0
   19.8268   19.6686    2.9194 H   0  0  0  0  0
   20.9103   21.0502    2.7199 H   0  0  0  0  0
   19.0569   22.3358    1.6135 H   0  0  0  0  0
   17.9914   20.9416    1.7915 H   0  0  0  0  0
   19.5488   19.5765    0.3776 H   0  0  0  0  0
   20.6108   20.9767    0.1996 H   0  0  0  0  0
   18.7488   22.2622   -0.8700 H   0  0  0  0  0
   17.6742   20.8813   -0.6802 H   0  0  0  0  0
   19.1746   19.4985   -2.1299 H   0  0  0  0  0
   20.2576   20.8936   -2.3309 H   0  0  0  0  0
   19.4960   19.8087   -4.5259 H   0  0  0  0  0
   17.0627   21.0649   -5.6013 H   0  0  0  0  0
   18.1821   19.9888   -6.4407 H   0  0  0  0  0
   18.6432   22.9432   -5.7260 H   0  0  0  0  0
   18.2902   22.3206   -7.3316 H   0  0  0  0  0
   20.8202   21.7553   -5.6902 H   0  0  0  0  0
   20.6642   22.8937   -7.0146 H   0  0  0  0  0
   20.0571   20.9785   -8.5575 H   0  0  0  0  0
   20.3154   19.8530   -7.2297 H   0  0  0  0  0
   22.2555   19.9263   -8.7223 H   0  0  0  0  0
   24.5378   21.2720   -8.5601 H   0  0  0  0  0
   24.1518   24.1897   -9.0044 H   0  0  0  0  0
   26.6514   24.1800   -9.3135 H   0  0  0  0  0
   26.6874   22.4417   -9.0606 H   0  0  0  0  0
   25.8010   22.7258   -6.7482 H   0  0  0  0  0
   25.6817   24.4670   -7.0084 H   0  0  0  0  0
   28.1657   24.5747   -7.3642 H   0  0  0  0  0
   28.2762   22.8308   -7.1566 H   0  0  0  0  0
   28.9347   23.9725   -5.0877 H   0  0  0  0  0
   27.4824   23.0035   -4.8198 H   0  0  0  0  0
   27.5502   25.9055   -5.2951 H   0  0  0  0  0
   27.3208   25.1804   -3.8519 H   0  0  0  0  0
   22.6854   23.6646  -10.8590 H   0  0  0  0  0
   23.4254   23.3970  -12.3980 H   0  0  0  0  0
   23.4858   21.1699   -6.4031 H   0  0  0  0  0
   23.6252   18.0753   -4.6269 H   0  0  0  0  0
   25.2950   17.4117   -6.1953 H   0  0  0  0  0
   26.1676   18.3021   -4.9535 H   0  0  0  0  0
   26.3144   20.2865   -6.4056 H   0  0  0  0  0
   25.4459   19.4165   -7.6828 H   0  0  0  0  0
   27.1971   17.6458   -7.7034 H   0  0  0  0  0
   28.0542   18.4542   -6.4004 H   0  0  0  0  0
   29.1748   18.9402   -8.4648 H   0  0  0  0  0
   28.4529   20.4402   -7.8806 H   0  0  0  0  0
   26.7172   20.1885   -9.4776 H   0  0  0  0  0
   28.1345   20.0322  -10.2393 H   0  0  0  0  0
   23.6585   20.8277   -4.4902 H   0  0  0  0  0
   24.8057   19.0279   -1.0953 H   0  0  0  0  0
   25.2196   17.2989   -3.5395 H   0  0  0  0  0
   23.9415   17.2169   -2.3548 H   0  0  0  0  0
   25.5456   16.3824   -0.6933 H   0  0  0  0  0
   26.9169   16.8031   -1.7110 H   0  0  0  0  0
   26.5220   14.4050   -1.8343 H   0  0  0  0  0
   26.3554   15.1759   -3.4010 H   0  0  0  0  0
   24.6308   13.4573   -3.0828 H   0  0  0  0  0
   23.8948   15.0408   -3.2924 H   0  0  0  0  0
   24.3688   13.7179   -0.7093 H   0  0  0  0  0
   22.9388   13.7713   -1.4929 H   0  0  0  0  0
   27.0862   19.4682   -2.9776 H   0  0  0  0  0
   29.2300   19.0444   -1.5127 H   0  0  0  0  0
   28.1602   21.8921   -1.7811 H   0  0  0  0  0
   29.0990   20.9603   -2.9566 H   0  0  0  0  0
   31.1384   21.2857   -1.7114 H   0  0  0  0  0
   30.3540   22.8666   -1.5130 H   0  0  0  0  0
   31.0842   21.5104    0.6929 H   0  0  0  0  0
   29.4437   22.2070    0.6653 H   0  0  0  0  0
   29.5592   17.3691    0.2605 H   0  0  0  0  0
   28.0847   17.9569    1.0922 H   0  0  0  0  0
   30.5441   16.9165    2.4265 H   0  0  0  0  0
   30.5037   16.4196    4.5398 H   0  0  0  0  0
   29.1921   16.1785    6.7429 H   0  0  0  0  0
   27.8123   16.9164    5.9547 H   0  0  0  0  0
   30.5742   18.2196    6.2812 H   0  0  0  0  0
   27.9267   19.4006    5.2851 H   0  0  0  0  0
   29.4514   19.2696    4.3875 H   0  0  0  0  0
   29.3370   20.3642    5.7524 H   0  0  0  0  0
   27.9865   18.6846    7.8553 H   0  0  0  0  0
   29.4941   19.5961    8.0428 H   0  0  0  0  0
   29.4466   17.8798    8.4614 H   0  0  0  0  0
   28.1907   14.5886    4.8945 H   0  0  0  0  0
   29.1064   12.2870    4.6550 H   0  0  0  0  0
   28.0022   12.8513    1.8323 H   0  0  0  0  0
   27.1718   13.2021    3.3319 H   0  0  0  0  0
   26.2115   11.2429    2.4160 H   0  0  0  0  0
   28.8193    9.6744    2.4528 H   0  0  0  0  0
   28.1871   10.4817    0.9965 H   0  0  0  0  0
   27.2587    9.2127    1.8055 H   0  0  0  0  0
   27.9586   10.5525    4.8372 H   0  0  0  0  0
   26.7440    9.5047    4.1692 H   0  0  0  0  0
   26.2744   11.1058    4.7976 H   0  0  0  0  0
   30.4802   12.0088    2.0128 H   0  0  0  0  0
   32.1374   10.5717    1.8335 H   0  0  0  0  0
   33.5133   10.0869    4.5511 H   0  0  0  0  0
   33.7611   11.4866    3.5396 H   0  0  0  0  0
   34.9282   11.2415    1.2921 H   0  0  0  0  0
   36.7872   10.0894    0.1711 H   0  0  0  0  0
   36.4549    6.8129    2.9393 H   0  0  0  0  0
   34.5914    7.9635    4.0828 H   0  0  0  0  0
   38.1483    8.2820    0.2179 H   0  0  0  0  0
   31.4273    8.4556    3.8278 H   0  0  0  0  0
   31.2416    6.3479    3.1386 H   0  0  0  0  0
   31.8862    5.9120    1.5414 H   0  0  0  0  0
   29.3962    7.1486    1.1218 H   0  0  0  0  0
   27.3758    6.2862    1.1951 H   0  0  0  0  0
   27.8268    3.3822    0.2841 H   0  0  0  0  0
   28.3002    4.8045   -0.6515 H   0  0  0  0  0
   26.5847    4.4844   -0.3185 H   0  0  0  0  0
   26.5984    3.7137    2.3566 H   0  0  0  0  0
   24.6589    4.6800    4.2246 H   0  0  0  0  0
   27.0620    3.2123    5.4665 H   0  0  0  0  0
   26.2234    2.6560    4.0162 H   0  0  0  0  0
   25.0092    3.0967    6.5313 H   0  0  0  0  0
   26.5452    5.8584    6.1971 H   0  0  0  0  0
   25.7117    6.6959    8.1128 H   0  0  0  0  0
   24.3776    8.8259    8.3099 H   0  0  0  0  0
   23.1553    8.1965    7.2092 H   0  0  0  0  0
   23.5876    7.9737    4.9696 H   0  0  0  0  0
   24.9922    8.6541    4.2746 H   0  0  0  0  0
   22.8530    6.5527    8.8732 H   0  0  0  0  0
   22.4489    5.7271   10.8588 H   0  0  0  0  0
   21.7885    3.3055   11.3499 H   0  0  0  0  0
   22.9881    2.7875   10.1805 H   0  0  0  0  0
   20.5633    4.5825    9.5896 H   0  0  0  0  0
   22.7603    3.5308    7.7875 H   0  0  0  0  0
   21.8549    5.0703    7.7610 H   0  0  0  0  0
   21.1179    3.6214    7.1447 H   0  0  0  0  0
   20.9787    1.6023    9.0295 H   0  0  0  0  0
   19.5855    2.5707    8.5207 H   0  0  0  0  0
   19.8789    2.2972   10.2406 H   0  0  0  0  0
   23.4644    3.9574   12.6467 H   0  0  0  0  0
   25.2141    6.8559   11.2605 H   0  0  0  0  0
   24.6191    9.0686   12.1567 H   0  0  0  0  0
   22.1441    7.3431   12.6407 H   0  0  0  0  0
   22.6627    7.9914   11.0574 H   0  0  0  0  0
   22.1883    9.0721   12.3770 H   0  0  0  0  0
   24.1078    7.6399   14.5229 H   0  0  0  0  0
   26.3514    7.9168   13.7019 H   0  0  0  0  0
   28.3553    7.4163   14.4741 H   0  0  0  0  0
   30.5093    5.9847   14.3336 H   0  0  0  0  0
   29.6455    4.8987   13.2821 H   0  0  0  0  0
   29.5251    6.2798   17.0274 H   0  0  0  0  0
   28.2575    4.6256   18.4158 H   0  0  0  0  0
   26.7730    2.2593   18.0978 H   0  0  0  0  0
   26.0237    0.6686   16.3362 H   0  0  0  0  0
   26.6313    1.0380   13.9679 H   0  0  0  0  0
   27.9783    3.0040   13.3057 H   0  0  0  0  0
   29.6864    9.5550   10.7923 H   0  0  0  0  0
   31.1802    8.9404   11.5699 H   0  0  0  0  0
   29.8650   11.4207   12.4321 H   0  0  0  0  0
   30.5384   11.7140   10.1333 H   0  0  0  0  0
   32.1538   11.1044   10.5789 H   0  0  0  0  0
   31.5620   12.6263   11.2521 H   0  0  0  0  0
  1  2  1  0  0  0
  1149  1  0  0  0
  1150  1  0  0  0
  1151  1  0  0  0
  2  3  1  0  0  0
  2152  1  0  0  0
  2153  1  0  0  0
  3  4  1  0  0  0
  3154  1  0  0  0
  3155  1  0  0  0
  4  5  1  0  0  0
  4156  1  0  0  0
  4157  1  0  0  0
  5  6  1  0  0  0
  5158  1  0  0  0
  5159  1  0  0  0
  6  7  1  0  0  0
  6160  1  0  0  0
  6161  1  0  0  0
  7  8  1  0  0  0
  7162  1  0  0  0
  7163  1  0  0  0
  8  9  1  0  0  0
  8164  1  0  0  0
  8165  1  0  0  0
  9 10  1  0  0  0
  9166  1  0  0  0
  9167  1  0  0  0
 10 11  1  0  0  0
 10168  1  0  0  0
 10169  1  0  0  0
 11 12  1  0  0  0
 11170  1  0  0  0
 11171  1  0  0  0
 12 13  1  0  0  0
 12172  1  0  0  0
 12173  1  0  0  0
 13 14  1  0  0  0
 13174  1  0  0  0
 13175  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16176  1  0  0  0
 17 18  1  0  0  0
 17177  1  0  0  0
 17178  1  0  0  0
 18 19  1  0  0  0
 18179  1  0  0  0
 18180  1  0  0  0
 19 20  1  0  0  0
 19181  1  0  0  0
 19182  1  0  0  0
 20 21  1  0  0  0
 20183  1  0  0  0
 20184  1  0  0  0
 21 34  1  0  0  0
 21 22  1  0  0  0
 21185  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24186  1  0  0  0
 25 31  1  0  0  0
 25 26  1  0  0  0
 25187  1  0  0  0
 26 27  1  0  0  0
 26188  1  0  0  0
 26189  1  0  0  0
 27 28  1  0  0  0
 27190  1  0  0  0
 27191  1  0  0  0
 28 29  1  0  0  0
 28192  1  0  0  0
 28193  1  0  0  0
 29 30  1  0  0  0
 29194  1  0  0  0
 29195  1  0  0  0
 30196  1  0  0  0
 30197  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33198  1  0  0  0
 33199  1  0  0  0
 34 35  1  0  0  0
 34200  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 43  1  0  0  0
 37 38  1  0  0  0
 37201  1  0  0  0
 38 39  1  0  0  0
 38202  1  0  0  0
 38203  1  0  0  0
 39 40  1  0  0  0
 39204  1  0  0  0
 39205  1  0  0  0
 40 41  1  0  0  0
 40206  1  0  0  0
 40207  1  0  0  0
 41 42  1  0  0  0
 41208  1  0  0  0
 41209  1  0  0  0
 42210  1  0  0  0
 42211  1  0  0  0
 43 44  1  0  0  0
 43212  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 52  1  0  0  0
 46 47  1  0  0  0
 46213  1  0  0  0
 47 48  1  0  0  0
 47214  1  0  0  0
 47215  1  0  0  0
 48 49  1  0  0  0
 48216  1  0  0  0
 48217  1  0  0  0
 49 50  1  0  0  0
 49218  1  0  0  0
 49219  1  0  0  0
 50 51  1  0  0  0
 50220  1  0  0  0
 50221  1  0  0  0
 51222  1  0  0  0
 51223  1  0  0  0
 52 53  1  0  0  0
 52224  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 59  1  0  0  0
 55 56  1  0  0  0
 55225  1  0  0  0
 56 57  1  0  0  0
 56226  1  0  0  0
 56227  1  0  0  0
 57 58  1  0  0  0
 57228  1  0  0  0
 57229  1  0  0  0
 58 59  1  0  0  0
 58230  1  0  0  0
 58231  1  0  0  0
 59 60  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62232  1  0  0  0
 62233  1  0  0  0
 63 64  1  0  0  0
 63234  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 71  1  0  0  0
 66 67  1  0  0  0
 66235  1  0  0  0
 67 68  1  0  0  0
 67236  1  0  0  0
 67237  1  0  0  0
 68 70  1  0  0  0
 68 69  1  0  0  0
 68238  1  0  0  0
 69239  1  0  0  0
 69240  1  0  0  0
 69241  1  0  0  0
 70242  1  0  0  0
 70243  1  0  0  0
 70244  1  0  0  0
 71 72  1  0  0  0
 71245  1  0  0  0
 72 74  1  0  0  0
 72 73  2  0  0  0
 74 79  1  0  0  0
 74 75  1  0  0  0
 74246  1  0  0  0
 75 76  1  0  0  0
 75247  1  0  0  0
 75248  1  0  0  0
 76 78  1  0  0  0
 76 77  1  0  0  0
 76249  1  0  0  0
 77250  1  0  0  0
 77251  1  0  0  0
 77252  1  0  0  0
 78253  1  0  0  0
 78254  1  0  0  0
 78255  1  0  0  0
 79 80  1  0  0  0
 79256  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 91  1  0  0  0
 82 83  1  0  0  0
 82257  1  0  0  0
 83 84  1  0  0  0
 83258  1  0  0  0
 83259  1  0  0  0
 84 85  2  0  0  0
 84 89  1  0  0  0
 85 86  1  0  0  0
 85260  1  0  0  0
 86 87  2  0  0  0
 86261  1  0  0  0
 87 88  1  0  0  0
 87 90  1  0  0  0
 88 89  2  0  0  0
 88262  1  0  0  0
 89263  1  0  0  0
 90264  1  0  0  0
 91 92  1  0  0  0
 91265  1  0  0  0
 92 94  1  0  0  0
 92 93  2  0  0  0
 94 95  1  0  0  0
 94266  1  0  0  0
 94267  1  0  0  0
 95 96  1  0  0  0
 95268  1  0  0  0
 96 98  1  0  0  0
 96 97  2  0  0  0
 98100  1  0  0  0
 98 99  1  0  0  0
 98269  1  0  0  0
 99270  1  0  0  0
 99271  1  0  0  0
 99272  1  0  0  0
100101  1  0  0  0
100273  1  0  0  0
101103  1  0  0  0
101102  2  0  0  0
103106  1  0  0  0
103104  1  0  0  0
103274  1  0  0  0
104105  1  0  0  0
104275  1  0  0  0
104276  1  0  0  0
105277  1  0  0  0
106107  1  0  0  0
106278  1  0  0  0
107109  1  0  0  0
107108  2  0  0  0
109114  1  0  0  0
109110  1  0  0  0
109279  1  0  0  0
110111  1  0  0  0
110280  1  0  0  0
110281  1  0  0  0
111113  1  0  0  0
111112  2  0  0  0
113282  1  0  0  0
113283  1  0  0  0
114115  1  0  0  0
114284  1  0  0  0
115117  1  0  0  0
115116  2  0  0  0
117122  1  0  0  0
117118  1  0  0  0
117285  1  0  0  0
118119  1  0  0  0
118286  1  0  0  0
118287  1  0  0  0
119121  1  0  0  0
119120  1  0  0  0
119288  1  0  0  0
120289  1  0  0  0
120290  1  0  0  0
120291  1  0  0  0
121292  1  0  0  0
121293  1  0  0  0
121294  1  0  0  0
122123  1  0  0  0
122295  1  0  0  0
123125  1  0  0  0
123124  2  0  0  0
125129  1  0  0  0
125126  1  0  0  0
125296  1  0  0  0
126128  1  0  0  0
126127  1  0  0  0
126297  1  0  0  0
127298  1  0  0  0
127299  1  0  0  0
127300  1  0  0  0
128301  1  0  0  0
129130  1  0  0  0
129302  1  0  0  0
130132  1  0  0  0
130131  2  0  0  0
132143  1  0  0  0
132133  1  0  0  0
132303  1  0  0  0
133134  1  0  0  0
133304  1  0  0  0
133305  1  0  0  0
134142  1  0  0  0
134135  2  0  0  0
135136  1  0  0  0
135306  1  0  0  0
136137  1  0  0  0
136307  1  0  0  0
137142  1  0  0  0
137138  2  0  0  0
138139  1  0  0  0
138308  1  0  0  0
139140  2  0  0  0
139309  1  0  0  0
140141  1  0  0  0
140310  1  0  0  0
141142  2  0  0  0
141311  1  0  0  0
143144  1  0  0  0
144146  1  0  0  0
144145  2  0  0  0
146147  1  0  0  0
146312  1  0  0  0
146313  1  0  0  0
147148  1  0  0  0
147314  1  0  0  0
148315  1  0  0  0
148316  1  0  0  0
148317  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL524678

>  <PubChem CID>
44563955

>  <Formula>
C102H169N23O23

>  <Molecular Weight>
2085.612000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CCCCCCCCCCCCCC(=O)NCCCCC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)OC(=O)CNC

>  <Isomeric SMILES>
CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)OC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C102H169N23O23/c1-11-12-13-14-15-16-17-18-19-20-21-40-84(130)109-48-31-27-38-73(92(137)115-71(89(107)134)35-24-28-45-103)117-93(138)72(36-25-29-46-104)116-94(139)74(37-26-30-47-105)118-100(145)81-39-32-49-125(81)86(132)58-112-91(136)75(50-61(2)3)119-95(140)76(51-62(4)5)120-97(142)78(53-66-41-43-68(128)44-42-66)114-85(131)57-111-90(135)64(8)113-99(144)80(60-126)123-98(143)79(55-83(106)129)121-96(141)77(52-63(6)7)122-102(147)88(65(9)127)124-101(146)82(148-87(133)59-108-10)54-67-56-110-70-34-23-22-33-69(67)70/h22-23,33-34,41-44,56,61-65,71-82,88,108,110,126-128H,11-21,24-32,35-40,45-55,57-60,103-105H2,1-10H3,(H2,106,129)(H2,107,134)(H,109,130)(H,111,135)(H,112,136)(H,113,144)(H,114,131)(H,115,137)(H,116,139)(H,117,138)(H,118,145)(H,119,140)(H,120,142)(H,121,141)(H,122,147)(H,123,143)(H,124,146)/t64-,65+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,88-/m0/s1

>  <InChI Key>
KPRCBTZIVGRZHY-OPDXRYIWSA-N

