
 CHEMBL411649

279280  0  0  0  0  0  0  0  0999 V2000
    7.2107    8.5598   -7.6106 C   0  0  0  0  0
    6.5754    8.1424   -6.2908 C   0  0  0  0  0
    5.9577    6.7233   -6.3010 C   0  0  0  0  0
    6.8821    5.6878   -6.9604 C   0  0  0  0  0
    6.6900    5.3950   -8.1479 O   0  0  0  0  0
    7.9448    5.1277   -6.3350 N   0  0  0  0  0
    8.4961    5.3541   -5.0037 C   0  0  0  0  0
    8.9562    4.0177   -4.4177 C   0  0  0  0  0
    8.2938    2.9897   -4.5899 O   0  0  0  0  0
   10.0791    3.9162   -3.6569 N   0  0  0  0  0
   11.1719    4.8607   -3.3904 C   0  0  0  0  0
   11.9285    5.2705   -4.6503 C   0  0  0  0  0
   10.7288    6.0680   -2.5381 C   0  0  0  0  0
    9.6029    6.5597   -2.6423 O   0  0  0  0  0
   11.5904    6.7049   -1.6954 N   0  0  0  0  0
   12.7911    6.2235   -0.9941 C   0  0  0  0  0
   12.5212    4.9817   -0.1282 C   0  0  0  0  0
   13.6321    4.7789    0.9099 C   0  0  0  0  0
   13.3221    3.6250    1.8599 C   0  0  0  0  0
   14.4245    3.4600    2.8029 N   0  0  0  0  0
   14.4279    4.1111    3.9017 C   0  0  0  0  0
   13.5493    5.0146    4.3883 N   0  0  0  0  0
   15.4346    3.9301    4.7836 N   0  0  0  0  0
   13.9823    6.0456   -1.9511 C   0  0  0  0  0
   14.1769    4.9802   -2.5439 O   0  0  0  0  0
   14.8032    7.0842   -2.2737 N   0  0  0  0  0
   15.0050    8.4018   -1.6505 C   0  0  0  0  0
   13.7672    9.3118   -1.6945 C   0  0  0  0  0
   14.1404   10.7803   -1.4543 C   0  0  0  0  0
   12.9155   11.6955   -1.4921 C   0  0  0  0  0
   13.3115   13.1447   -1.2096 C   0  0  0  0  0
   12.1380   14.0084   -1.2504 N   0  0  0  0  0
   15.5617    8.1814   -0.2284 C   0  0  0  0  0
   14.8129    8.1176    0.7526 O   0  0  0  0  0
   16.8768    7.8940   -0.0093 N   0  0  0  0  0
   18.0824    8.2884   -0.7618 C   0  0  0  0  0
   18.1847    7.8156   -2.2132 C   0  0  0  0  0
   19.5318    7.4879   -2.5583 O   0  0  0  0  0
   18.1751    9.8139   -0.6538 C   0  0  0  0  0
   17.2847   10.5412   -1.1080 O   0  0  0  0  0
   19.1391   10.4283    0.0846 N   0  0  0  0  0
   20.5769   10.1449    0.1510 C   0  0  0  0  0
   21.0122    8.7636    0.6099 C   0  0  0  0  0
   21.1665   10.4842   -1.2284 C   0  0  0  0  0
   20.8816    9.7976   -2.2175 O   0  0  0  0  0
   21.9290   11.5928   -1.4265 N   0  0  0  0  0
   22.2947   12.6993   -0.5264 C   0  0  0  0  0
   21.0631   13.4495    0.0061 C   0  0  0  0  0
   21.3871   14.9098    0.3391 C   0  0  0  0  0
   20.1589   15.6356    0.8862 C   0  0  0  0  0
   20.4696   17.0470    1.0872 N   0  0  0  0  0
   20.2601   17.8921    0.1582 C   0  0  0  0  0
   19.7729   17.7308   -1.0942 N   0  0  0  0  0
   20.5604   19.1953    0.3582 N   0  0  0  0  0
   23.2321   12.1627    0.5737 C   0  0  0  0  0
   22.8220   11.8910    1.7058 O   0  0  0  0  0
   24.5275   11.8307    0.3054 N   0  0  0  0  0
   25.4605   12.4070   -0.6731 C   0  0  0  0  0
   25.0986   12.1483   -2.1413 C   0  0  0  0  0
   26.3301   12.2765   -3.0481 C   0  0  0  0  0
   25.9835   11.9969   -4.5118 C   0  0  0  0  0
   27.2250   12.1024   -5.3978 C   0  0  0  0  0
   26.9002   11.8324   -6.7931 N   0  0  0  0  0
   25.6090   13.8967   -0.3133 C   0  0  0  0  0
   24.9036   14.7556   -0.8521 O   0  0  0  0  0
   26.3889   14.3060    0.7295 N   0  0  0  0  0
   27.5955   13.7070    1.3278 C   0  0  0  0  0
   27.4015   12.3289    1.9698 C   0  0  0  0  0
   28.5005   12.0169    2.9930 C   0  0  0  0  0
   28.2958   10.6435    3.6317 C   0  0  0  0  0
   29.3827   10.3733    4.5655 N   0  0  0  0  0
   29.2752   10.7128    5.7939 C   0  0  0  0  0
   28.2650   11.3318    6.4449 N   0  0  0  0  0
   30.2868   10.4725    6.6563 N   0  0  0  0  0
   28.6689   13.7451    0.2242 C   0  0  0  0  0
   28.6887   12.8999   -0.6771 O   0  0  0  0  0
   29.5262   14.7972    0.0982 N   0  0  0  0  0
   29.8853   15.8845    1.0244 C   0  0  0  0  0
   28.7178   16.8487    1.2884 C   0  0  0  0  0
   29.1800   18.1955    1.8568 C   0  0  0  0  0
   27.9797   19.1099    2.1250 C   0  0  0  0  0
   28.4168   20.4562    2.6999 C   0  0  0  0  0
   27.2646   21.3167    2.9462 N   0  0  0  0  0
   30.4846   15.2469    2.2922 C   0  0  0  0  0
   29.8594   15.2345    3.3565 O   0  0  0  0  0
   31.6638   14.5575    2.2659 N   0  0  0  0  0
   32.8730   14.7200    1.4311 C   0  0  0  0  0
   32.6837   14.6338   -0.0774 C   0  0  0  0  0
   34.0219   14.3711   -0.7247 C   0  0  0  0  0
   34.9650   15.1493   -0.6465 O   0  0  0  0  0
   34.1318   13.1967   -1.4020 N   0  0  0  0  0
   33.5333   16.0420    1.8582 C   0  0  0  0  0
   33.0010   17.1239    1.5875 O   0  0  0  0  0
   34.6510   16.0630    2.6402 N   0  0  0  0  0
   35.4523   14.9921    3.2584 C   0  0  0  0  0
   34.6365   14.1008    4.2030 C   0  0  0  0  0
   35.5161   13.2353    5.1119 C   0  0  0  0  0
   34.6311   12.2092    5.7997 C   0  0  0  0  0
   34.0955   12.4957    6.8732 O   0  0  0  0  0
   34.4018   11.0135    5.0916 N   0  0  0  0  0
   33.4382   10.1257    5.5132 N   0  0  0  0  0
   35.0747   10.5921    3.9685 N   0  0  0  0  0
   36.2268   14.1671    2.2046 C   0  0  0  0  0
   35.8722   13.0227    1.9014 O   0  0  0  0  0
   37.3342   14.7303    1.6054 N   0  0  0  0  0
   37.8788   15.9852    1.8979 N   0  0  0  0  0
    5.5065    6.3543   -4.9570 N   0  0  0  0  0
    4.5958    5.4430   -4.5302 C   0  0  0  0  0
    4.3218    5.4370   -3.3256 O   0  0  0  0  0
    3.8237    4.5156   -5.4898 C   0  0  0  0  0
    2.7235    5.3052   -6.2184 C   0  0  0  0  0
    1.6096    4.4104   -6.7164 C   0  0  0  0  0
    0.5030    4.1394   -5.8961 C   0  0  0  0  0
   -0.5163    3.2985   -6.3445 C   0  0  0  0  0
   -0.4281    2.7260   -7.6074 C   0  0  0  0  0
    0.6623    2.9766   -8.4310 C   0  0  0  0  0
    1.6827    3.8182   -7.9867 C   0  0  0  0  0
   -1.4094    1.9224   -8.0378 F   0  0  0  0  0
    4.6897    3.7838   -6.4142 N   0  0  0  0  0
    5.3363    2.5978   -6.2026 C   0  0  0  0  0
    5.8464    2.0269   -7.1695 O   0  0  0  0  0
    5.2932    1.9389   -4.8230 C   0  0  0  0  0
    4.1470    1.0480   -4.7474 N   0  0  0  0  0
    4.0597   -0.2435   -5.1753 C   0  0  0  0  0
    2.9755   -0.8223   -5.0681 O   0  0  0  0  0
    5.3117   -0.9853   -5.6510 C   0  0  0  0  0
    5.8869   -1.7242   -4.5393 N   0  0  0  0  0
    5.5418   -2.9707   -4.0925 C   0  0  0  0  0
    5.9955   -3.3538   -3.0126 O   0  0  0  0  0
    4.6395   -3.8538   -4.9601 C   0  0  0  0  0
    5.4358   -4.4882   -6.0214 N   0  0  0  0  0
    4.5727   -5.2081   -6.9519 C   0  0  0  0  0
    5.3849   -5.8294   -8.0626 C   0  0  0  0  0
    5.9999   -7.0761   -7.8789 C   0  0  0  0  0
    6.7617   -7.6484   -8.8988 C   0  0  0  0  0
    6.9260   -6.9755  -10.1081 C   0  0  0  0  0
    6.3325   -5.7285  -10.2972 C   0  0  0  0  0
    5.5678   -5.1558   -9.2790 C   0  0  0  0  0
    7.5362    8.2637   -5.2385 O   0  0  0  0  0
    7.5229    9.6090   -7.5636 H   0  0  0  0  0
    6.5111    8.4459   -8.4439 H   0  0  0  0  0
    8.1172    7.9822   -7.8200 H   0  0  0  0  0
    5.7737    8.8521   -6.0503 H   0  0  0  0  0
    5.0640    6.7598   -6.9316 H   0  0  0  0  0
    8.4158    4.4334   -6.9053 H   0  0  0  0  0
    7.7566    5.7700   -4.3250 H   0  0  0  0  0
    9.3065    6.0678   -5.1234 H   0  0  0  0  0
   10.2355    2.9622   -3.3538 H   0  0  0  0  0
   11.8526    4.2690   -2.7782 H   0  0  0  0  0
   11.2841    5.7017   -5.4178 H   0  0  0  0  0
   12.4164    4.3986   -5.0999 H   0  0  0  0  0
   12.6959    6.0192   -4.4361 H   0  0  0  0  0
   11.1096    7.4663   -1.2289 H   0  0  0  0  0
   13.0215    7.0267   -0.2986 H   0  0  0  0  0
   12.4316    4.0761   -0.7357 H   0  0  0  0  0
   11.5642    5.1078    0.3941 H   0  0  0  0  0
   13.7635    5.6994    1.4904 H   0  0  0  0  0
   14.5875    4.5896    0.4054 H   0  0  0  0  0
   13.2231    2.6947    1.2889 H   0  0  0  0  0
   12.3616    3.7735    2.3674 H   0  0  0  0  0
   12.9186    5.3957    3.6954 H   0  0  0  0  0
   14.0126    5.7604    4.8950 H   0  0  0  0  0
   16.0012    3.1398    4.4896 H   0  0  0  0  0
   15.0931    3.7884    5.7264 H   0  0  0  0  0
   15.5080    6.7883   -2.9383 H   0  0  0  0  0
   15.7693    8.8799   -2.2640 H   0  0  0  0  0
   13.0266    9.0258   -0.9435 H   0  0  0  0  0
   13.2822    9.2218   -2.6745 H   0  0  0  0  0
   14.8561   11.1061   -2.2186 H   0  0  0  0  0
   14.6329   10.8800   -0.4798 H   0  0  0  0  0
   12.1831   11.3597   -0.7472 H   0  0  0  0  0
   12.4350   11.6223   -2.4757 H   0  0  0  0  0
   14.0430   13.4906   -1.9484 H   0  0  0  0  0
   13.7763   13.2212   -0.2206 H   0  0  0  0  0
   11.7308   13.9927   -2.1842 H   0  0  0  0  0
   12.4215   14.9720   -1.0776 H   0  0  0  0  0
   17.0334    7.7468    0.9821 H   0  0  0  0  0
   18.8817    7.8233   -0.1917 H   0  0  0  0  0
   17.8289    8.5559   -2.9356 H   0  0  0  0  0
   17.6146    6.8937   -2.3514 H   0  0  0  0  0
   20.0418    8.3260   -2.6312 H   0  0  0  0  0
   18.9352   11.4213    0.1065 H   0  0  0  0  0
   20.9306   10.8379    0.9059 H   0  0  0  0  0
   20.9493    8.0143   -0.1839 H   0  0  0  0  0
   20.4278    8.4258    1.4714 H   0  0  0  0  0
   22.0668    8.7898    0.9090 H   0  0  0  0  0
   22.1914   11.7055   -2.3988 H   0  0  0  0  0
   22.8485   13.3998   -1.1504 H   0  0  0  0  0
   20.6522   12.9707    0.9003 H   0  0  0  0  0
   20.2704   13.4372   -0.7532 H   0  0  0  0  0
   21.7465   15.4183   -0.5640 H   0  0  0  0  0
   22.1998   14.9593    1.0740 H   0  0  0  0  0
   19.8854   15.2059    1.8569 H   0  0  0  0  0
   19.2865   15.4869    0.2408 H   0  0  0  0  0
   19.3058   16.8496   -1.2590 H   0  0  0  0  0
   19.1978   18.5078   -1.3812 H   0  0  0  0  0
   21.0672   19.2949    1.2340 H   0  0  0  0  0
   21.0913   19.5893   -0.4076 H   0  0  0  0  0
   24.9614   11.4568    1.1396 H   0  0  0  0  0
   26.4037   11.8943   -0.4953 H   0  0  0  0  0
   24.3382   12.8447   -2.5045 H   0  0  0  0  0
   24.6910   11.1351   -2.2441 H   0  0  0  0  0
   27.1019   11.5699   -2.7192 H   0  0  0  0  0
   26.7524   13.2845   -2.9581 H   0  0  0  0  0
   25.2217   12.7102   -4.8502 H   0  0  0  0  0
   25.5487   10.9932   -4.5995 H   0  0  0  0  0
   27.9883   11.3895   -5.0673 H   0  0  0  0  0
   27.6608   13.1044   -5.3219 H   0  0  0  0  0
   26.4940   10.9010   -6.8778 H   0  0  0  0  0
   26.1816   12.4814   -7.1115 H   0  0  0  0  0
   26.3127   15.3105    0.8411 H   0  0  0  0  0
   27.8616   14.3856    2.1344 H   0  0  0  0  0
   27.4032   11.5280    1.2266 H   0  0  0  0  0
   26.4350   12.3037    2.4871 H   0  0  0  0  0
   28.5048   12.7857    3.7748 H   0  0  0  0  0
   29.4836   12.0508    2.5080 H   0  0  0  0  0
   28.3202    9.8709    2.8540 H   0  0  0  0  0
   27.3061   10.5633    4.0955 H   0  0  0  0  0
   27.3809   11.3605    5.9583 H   0  0  0  0  0
   28.1532   10.9983    7.3952 H   0  0  0  0  0
   31.1329   10.2009    6.1585 H   0  0  0  0  0
   30.4988   11.2721    7.2421 H   0  0  0  0  0
   30.0584   14.7424   -0.7604 H   0  0  0  0  0
   30.6697   16.4572    0.5246 H   0  0  0  0  0
   27.9945   16.4239    1.9891 H   0  0  0  0  0
   28.1783   17.0289    0.3496 H   0  0  0  0  0
   29.8622   18.6806    1.1488 H   0  0  0  0  0
   29.7346   18.0377    2.7890 H   0  0  0  0  0
   27.2938   18.6154    2.8248 H   0  0  0  0  0
   27.4261   19.2673    1.1906 H   0  0  0  0  0
   29.0961   20.9624    2.0059 H   0  0  0  0  0
   28.9583   20.3098    3.6406 H   0  0  0  0  0
   26.7386   21.4439    2.0827 H   0  0  0  0  0
   26.6280   20.8584    3.5978 H   0  0  0  0  0
   31.8411   14.1904    3.1957 H   0  0  0  0  0
   33.5071   13.8815    1.7116 H   0  0  0  0  0
   32.2947   15.5542   -0.5214 H   0  0  0  0  0
   32.0004   13.8154   -0.3260 H   0  0  0  0  0
   33.4330   12.4658   -1.3773 H   0  0  0  0  0
   35.0329   12.9720   -1.8058 H   0  0  0  0  0
   34.9146   17.0149    2.8687 H   0  0  0  0  0
   36.1910   15.5160    3.8769 H   0  0  0  0  0
   33.9640   13.4442    3.6462 H   0  0  0  0  0
   33.9886   14.7265    4.8304 H   0  0  0  0  0
   35.9993   13.8524    5.8781 H   0  0  0  0  0
   36.3256   12.7421    4.5667 H   0  0  0  0  0
   33.9221    9.3564    5.9755 H   0  0  0  0  0
   33.0368    9.7211    4.6661 H   0  0  0  0  0
   35.0741   11.3223    3.2500 H   0  0  0  0  0
   36.0529   10.4304    4.2120 H   0  0  0  0  0
   37.7578   14.1828    0.8561 H   0  0  0  0  0
   37.2024   16.7188    1.6718 H   0  0  0  0  0
   38.1328   16.0599    2.8835 H   0  0  0  0  0
    5.9459    6.8708   -4.1992 H   0  0  0  0  0
    3.3457    3.7678   -4.8455 H   0  0  0  0  0
    3.1272    5.8615   -7.0718 H   0  0  0  0  0
    2.2915    6.0627   -5.5511 H   0  0  0  0  0
    0.4268    4.5804   -4.9041 H   0  0  0  0  0
   -1.3761    3.0841   -5.7179 H   0  0  0  0  0
    0.7127    2.5127   -9.4109 H   0  0  0  0  0
    2.5345    4.0018   -8.6383 H   0  0  0  0  0
    4.8016    4.1169   -7.3678 H   0  0  0  0  0
    5.2073    2.6819   -4.0275 H   0  0  0  0  0
    6.2185    1.3818   -4.6597 H   0  0  0  0  0
    3.2550    1.4347   -4.4649 H   0  0  0  0  0
    6.0752   -0.3084   -6.0337 H   0  0  0  0  0
    5.0280   -1.6557   -6.4661 H   0  0  0  0  0
    6.4459   -1.2102   -3.8697 H   0  0  0  0  0
    3.8183   -3.2576   -5.3665 H   0  0  0  0  0
    4.1983   -4.6181   -4.3099 H   0  0  0  0  0
    5.9654   -3.7819   -6.5285 H   0  0  0  0  0
    3.8234   -4.5355   -7.3886 H   0  0  0  0  0
    4.0202   -5.9997   -6.4301 H   0  0  0  0  0
    5.8917   -7.6007   -6.9319 H   0  0  0  0  0
    7.2323   -8.6157   -8.7453 H   0  0  0  0  0
    7.5228   -7.4196  -10.9000 H   0  0  0  0  0
    6.4684   -5.1995  -11.2367 H   0  0  0  0  0
    5.1160   -4.1797   -9.4390 H   0  0  0  0  0
    7.8675    9.1795   -5.2361 H   0  0  0  0  0
  1  2  1  0  0  0
  1140  1  0  0  0
  1141  1  0  0  0
  1142  1  0  0  0
  2139  1  0  0  0
  2  3  1  0  0  0
  2143  1  0  0  0
  3107  1  0  0  0
  3  4  1  0  0  0
  3144  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6145  1  0  0  0
  7  8  1  0  0  0
  7146  1  0  0  0
  7147  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10148  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11149  1  0  0  0
 12150  1  0  0  0
 12151  1  0  0  0
 12152  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15153  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16154  1  0  0  0
 17 18  1  0  0  0
 17155  1  0  0  0
 17156  1  0  0  0
 18 19  1  0  0  0
 18157  1  0  0  0
 18158  1  0  0  0
 19 20  1  0  0  0
 19159  1  0  0  0
 19160  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22161  1  0  0  0
 22162  1  0  0  0
 23163  1  0  0  0
 23164  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26165  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27166  1  0  0  0
 28 29  1  0  0  0
 28167  1  0  0  0
 28168  1  0  0  0
 29 30  1  0  0  0
 29169  1  0  0  0
 29170  1  0  0  0
 30 31  1  0  0  0
 30171  1  0  0  0
 30172  1  0  0  0
 31 32  1  0  0  0
 31173  1  0  0  0
 31174  1  0  0  0
 32175  1  0  0  0
 32176  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35177  1  0  0  0
 36 39  1  0  0  0
 36 37  1  0  0  0
 36178  1  0  0  0
 37 38  1  0  0  0
 37179  1  0  0  0
 37180  1  0  0  0
 38181  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 42  1  0  0  0
 41182  1  0  0  0
 42 44  1  0  0  0
 42 43  1  0  0  0
 42183  1  0  0  0
 43184  1  0  0  0
 43185  1  0  0  0
 43186  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 47  1  0  0  0
 46187  1  0  0  0
 47 55  1  0  0  0
 47 48  1  0  0  0
 47188  1  0  0  0
 48 49  1  0  0  0
 48189  1  0  0  0
 48190  1  0  0  0
 49 50  1  0  0  0
 49191  1  0  0  0
 49192  1  0  0  0
 50 51  1  0  0  0
 50193  1  0  0  0
 50194  1  0  0  0
 51 52  2  0  0  0
 52 54  1  0  0  0
 52 53  1  0  0  0
 53195  1  0  0  0
 53196  1  0  0  0
 54197  1  0  0  0
 54198  1  0  0  0
 55 57  1  0  0  0
 55 56  2  0  0  0
 57 58  1  0  0  0
 57199  1  0  0  0
 58 64  1  0  0  0
 58 59  1  0  0  0
 58200  1  0  0  0
 59 60  1  0  0  0
 59201  1  0  0  0
 59202  1  0  0  0
 60 61  1  0  0  0
 60203  1  0  0  0
 60204  1  0  0  0
 61 62  1  0  0  0
 61205  1  0  0  0
 61206  1  0  0  0
 62 63  1  0  0  0
 62207  1  0  0  0
 62208  1  0  0  0
 63209  1  0  0  0
 63210  1  0  0  0
 64 66  1  0  0  0
 64 65  2  0  0  0
 66 67  1  0  0  0
 66211  1  0  0  0
 67 75  1  0  0  0
 67 68  1  0  0  0
 67212  1  0  0  0
 68 69  1  0  0  0
 68213  1  0  0  0
 68214  1  0  0  0
 69 70  1  0  0  0
 69215  1  0  0  0
 69216  1  0  0  0
 70 71  1  0  0  0
 70217  1  0  0  0
 70218  1  0  0  0
 71 72  2  0  0  0
 72 74  1  0  0  0
 72 73  1  0  0  0
 73219  1  0  0  0
 73220  1  0  0  0
 74221  1  0  0  0
 74222  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77 78  1  0  0  0
 77223  1  0  0  0
 78 84  1  0  0  0
 78 79  1  0  0  0
 78224  1  0  0  0
 79 80  1  0  0  0
 79225  1  0  0  0
 79226  1  0  0  0
 80 81  1  0  0  0
 80227  1  0  0  0
 80228  1  0  0  0
 81 82  1  0  0  0
 81229  1  0  0  0
 81230  1  0  0  0
 82 83  1  0  0  0
 82231  1  0  0  0
 82232  1  0  0  0
 83233  1  0  0  0
 83234  1  0  0  0
 84 86  1  0  0  0
 84 85  2  0  0  0
 86 87  1  0  0  0
 86235  1  0  0  0
 87 92  1  0  0  0
 87 88  1  0  0  0
 87236  1  0  0  0
 88 89  1  0  0  0
 88237  1  0  0  0
 88238  1  0  0  0
 89 91  1  0  0  0
 89 90  2  0  0  0
 91239  1  0  0  0
 91240  1  0  0  0
 92 94  1  0  0  0
 92 93  2  0  0  0
 94 95  1  0  0  0
 94241  1  0  0  0
 95103  1  0  0  0
 95 96  1  0  0  0
 95242  1  0  0  0
 96 97  1  0  0  0
 96243  1  0  0  0
 96244  1  0  0  0
 97 98  1  0  0  0
 97245  1  0  0  0
 97246  1  0  0  0
 98100  1  0  0  0
 98 99  2  0  0  0
100102  1  0  0  0
100101  1  0  0  0
101247  1  0  0  0
101248  1  0  0  0
102249  1  0  0  0
102250  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105106  1  0  0  0
105251  1  0  0  0
106252  1  0  0  0
106253  1  0  0  0
107108  1  0  0  0
107254  1  0  0  0
108110  1  0  0  0
108109  2  0  0  0
110119  1  0  0  0
110111  1  0  0  0
110255  1  0  0  0
111112  1  0  0  0
111256  1  0  0  0
111257  1  0  0  0
112113  2  0  0  0
112117  1  0  0  0
113114  1  0  0  0
113258  1  0  0  0
114115  2  0  0  0
114259  1  0  0  0
115116  1  0  0  0
115118  1  0  0  0
116117  2  0  0  0
116260  1  0  0  0
117261  1  0  0  0
119120  1  0  0  0
119262  1  0  0  0
120122  1  0  0  0
120121  2  0  0  0
122123  1  0  0  0
122263  1  0  0  0
122264  1  0  0  0
123124  1  0  0  0
123265  1  0  0  0
124126  1  0  0  0
124125  2  0  0  0
126127  1  0  0  0
126266  1  0  0  0
126267  1  0  0  0
127128  1  0  0  0
127268  1  0  0  0
128130  1  0  0  0
128129  2  0  0  0
130131  1  0  0  0
130269  1  0  0  0
130270  1  0  0  0
131132  1  0  0  0
131271  1  0  0  0
132133  1  0  0  0
132272  1  0  0  0
132273  1  0  0  0
133134  2  0  0  0
133138  1  0  0  0
134135  1  0  0  0
134274  1  0  0  0
135136  2  0  0  0
135275  1  0  0  0
136137  1  0  0  0
136276  1  0  0  0
137138  2  0  0  0
137277  1  0  0  0
138278  1  0  0  0
139279  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL411649

>  <PubChem CID>
44388474

>  <Formula>
C82H140FN35O21

>  <Molecular Weight>
1971.244000

>  <IUPAC Name>


>  <XlogP>
-13.2

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
32

>  <Canonical SMILES>
CC(C(C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N(N)N)C(=O)NN)NC(=O)C(CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O

>  <InChI Std. ID>
InChI=1S/C82H140FN35O21/c1-44(104-63(124)42-103-79(139)66(46(3)120)116-76(136)57(36-47-24-26-49(83)27-25-47)106-64(125)41-102-62(123)40-101-61(122)39-97-38-48-16-5-4-6-17-48)67(127)107-53(21-13-33-98-80(88)89)70(130)111-52(20-9-12-32-86)74(134)115-59(43-119)77(137)105-45(2)68(128)108-54(22-14-34-99-81(90)91)71(131)109-50(18-7-10-30-84)69(129)112-55(23-15-35-100-82(92)93)72(132)110-51(19-8-11-31-85)73(133)114-58(37-60(87)121)75(135)113-56(78(138)117-94)28-29-65(126)118(95)96/h4-6,16-17,24-27,44-46,50-59,66,97,119-120H,7-15,18-23,28-43,84-86,94-96H2,1-3H3,(H2,87,121)(H,101,122)(H,102,123)(H,103,139)(H,104,124)(H,105,137)(H,106,125)(H,107,127)(H,108,128)(H,109,131)(H,110,132)(H,111,130)(H,112,129)(H,113,135)(H,114,133)(H,115,134)(H,116,136)(H,117,138)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)/t44-,45-,46+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-/m0/s1

>  <InChI Key>
GWLOPDSPROHMLL-QJBMDLFOSA-N

