
 CHEMBL3758812

270275  0  0  0  0  0  0  0  0999 V2000
    2.1151    3.7305    9.2542 C   0  0  0  0  0
    3.5052    3.4702    8.6966 C   0  0  0  0  0
    4.2055    4.7722    8.3096 C   0  0  0  0  0
    5.5990    4.5056    7.7384 C   0  0  0  0  0
    6.3069    5.8107    7.3736 C   0  0  0  0  0
    7.6951    5.5478    6.7882 C   0  0  0  0  0
    8.4090    6.8581    6.4563 C   0  0  0  0  0
    9.7979    6.6068    5.8682 C   0  0  0  0  0
   10.5168    7.9254    5.5835 C   0  0  0  0  0
   11.9124    7.6924    5.0041 C   0  0  0  0  0
   12.6344    9.0202    4.7768 C   0  0  0  0  0
   14.0376    8.8098    4.2079 C   0  0  0  0  0
   14.7551   10.1474    4.0299 C   0  0  0  0  0
   16.1598    9.9639    3.4558 C   0  0  0  0  0
   16.8582   11.3156    3.2951 C   0  0  0  0  0
   18.2529   11.1516    2.6991 C   0  0  0  0  0
   19.0117   12.7905    2.4969 S   0  0  0  0  0
   20.5712   12.2733    1.7167 C   0  0  0  0  0
   21.5205   13.4330    1.5537 C   0  0  0  0  0
   21.2877   14.4177    0.5795 C   0  0  0  0  0
   22.1763   15.4891    0.3991 C   0  0  0  0  0
   23.3013   15.5703    1.2328 C   0  0  0  0  0
   23.5793   14.5743    2.1811 C   0  0  0  0  0
   22.6654   13.5266    2.3558 C   0  0  0  0  0
   24.8956   14.5839    2.9160 C   0  0  0  0  0
   26.0382   13.2382    2.4134 S   0  0  0  0  0
   25.7227   13.1988    0.6011 C   0  0  0  0  0
   26.6133   12.1971   -0.1462 C   0  0  0  0  0
   26.0009   11.7746   -1.4083 N   0  0  0  0  0
   24.9760   10.8581   -1.4313 C   0  0  0  0  0
   24.5171   10.3474   -0.4140 O   0  0  0  0  0
   24.5054   10.5064   -2.8289 C   0  0  0  0  0
   23.2722    9.6017   -2.8129 C   0  0  0  0  0
   22.9682    9.0468   -4.2047 C   0  0  0  0  0
   21.6523    8.2669   -4.2250 C   0  0  0  0  0
   21.4385    7.5797   -5.5705 C   0  0  0  0  0
   20.1042    7.0315   -5.6817 N   0  0  0  0  0
   19.5706    6.6724   -6.9080 C   0  0  0  0  0
   20.1602    6.8459   -7.9717 O   0  0  0  0  0
   18.1108    6.1834   -6.8241 C   0  0  0  0  0
   17.3153    7.3854   -6.5368 N   0  0  0  0  0
   17.0542    7.7320   -5.2284 C   0  0  0  0  0
   17.1468    6.9337   -4.2973 O   0  0  0  0  0
   16.5413    9.1667   -5.0231 C   0  0  0  0  0
   15.0837    9.0834   -4.9043 N   0  0  0  0  0
   14.2994    9.2690   -6.0215 C   0  0  0  0  0
   14.7565    9.8411   -7.0163 O   0  0  0  0  0
   12.8215    8.8152   -5.9685 C   0  0  0  0  0
   12.4532    7.8024   -4.8734 C   0  0  0  0  0
   11.0469    7.2747   -5.0779 C   0  0  0  0  0
   10.6425    6.0960   -4.4371 C   0  0  0  0  0
    9.3421    5.6167   -4.5981 C   0  0  0  0  0
    8.4331    6.3117   -5.3927 C   0  0  0  0  0
    8.8201    7.4920   -6.0269 C   0  0  0  0  0
   10.1213    7.9908   -5.8687 C   0  0  0  0  0
   10.5191    9.2656   -6.5911 C   0  0  0  0  0
   11.7669    9.8432   -6.0897 N   0  0  0  0  0
   11.5724   10.7807   -5.0592 C   0  0  0  0  0
   10.5639   10.7466   -4.3463 O   0  0  0  0  0
   12.7129   11.7954   -4.7705 C   0  0  0  0  0
   13.4569   12.1501   -5.9724 N   0  0  0  0  0
   12.9096   12.7973   -7.0563 C   0  0  0  0  0
   11.7463   13.1940   -7.0757 O   0  0  0  0  0
   13.8115   12.8450   -8.3130 C   0  0  0  0  0
   15.2191   12.5433   -8.0034 N   0  0  0  0  0
   16.2093   13.4857   -8.1820 C   0  0  0  0  0
   15.9832   14.6033   -8.6449 O   0  0  0  0  0
   17.6365   13.0281   -7.8012 C   0  0  0  0  0
   18.3462   12.6406   -9.0142 N   0  0  0  0  0
   18.4192   11.3446   -9.4807 C   0  0  0  0  0
   17.9272   10.3905   -8.8793 O   0  0  0  0  0
   19.2248   11.2180  -10.7973 C   0  0  0  0  0
   20.6483   11.4644  -10.5323 N   0  0  0  0  0
   21.2177   12.7100  -10.6247 C   0  0  0  0  0
   20.5560   13.7262  -10.8114 O   0  0  0  0  0
   22.7366   12.6944  -10.5292 C   0  0  0  0  0
   23.2964   13.9142   -9.7918 C   0  0  0  0  0
   24.2259   13.4982   -8.6458 C   0  0  0  0  0
   24.4889   14.6561   -7.6843 C   0  0  0  0  0
   25.3720   14.2242   -6.5154 C   0  0  0  0  0
   25.2715   15.1731   -5.4276 N   0  0  0  0  0
   25.4229   14.7943   -4.1107 C   0  0  0  0  0
   25.6544   13.6394   -3.7511 O   0  0  0  0  0
   25.2345   15.9443   -3.1018 C   0  0  0  0  0
   23.8953   15.7029   -2.3796 C   0  0  0  0  0
   23.3094   17.2170   -1.5319 S   0  0  0  0  0
   21.8675   16.5389   -0.6433 C   0  0  0  0  0
   26.4023   15.9788   -2.1945 N   0  0  0  0  0
   19.0408    9.8380  -11.4487 C   0  0  0  0  0
   19.7456    9.7392  -12.7881 C   0  0  0  0  0
   20.8714    8.9174  -12.9416 C   0  0  0  0  0
   21.5554    8.8723  -14.1586 C   0  0  0  0  0
   21.1206    9.6434  -15.2347 C   0  0  0  0  0
   19.9976   10.4561  -15.0973 C   0  0  0  0  0
   19.3117   10.5026  -13.8821 C   0  0  0  0  0
   18.3397   14.2093   -7.1045 C   0  0  0  0  0
   19.5698   13.8499   -6.2487 C   0  0  0  0  0
   20.6819   13.1632   -7.0330 C   0  0  0  0  0
   20.1202   15.1247   -5.5997 C   0  0  0  0  0
   13.2325   11.8643   -9.3444 C   0  0  0  0  0
   13.9411   11.8934  -10.6781 C   0  0  0  0  0
   14.7029   10.7974  -11.1033 C   0  0  0  0  0
   15.3305   10.8158  -12.3497 C   0  0  0  0  0
   15.2206   11.9349  -13.1724 C   0  0  0  0  0
   14.4762   13.0348  -12.7528 C   0  0  0  0  0
   13.8353   13.0134  -11.5138 C   0  0  0  0  0
   12.1684   13.0094   -3.9952 C   0  0  0  0  0
   13.2626   13.9832   -3.5582 C   0  0  0  0  0
   12.6761   15.1337   -2.7418 C   0  0  0  0  0
   13.7479   16.0374   -2.3258 N   0  0  0  0  0
   14.0403   17.0384   -3.0642 C   0  0  0  0  0
   13.5400   17.4282   -4.2558 N   0  0  0  0  0
   14.9955   17.9015   -2.6563 N   0  0  0  0  0
   17.2038    9.7414   -3.7657 C   0  0  0  0  0
   17.1909   11.2681   -3.7638 C   0  0  0  0  0
   18.1615   11.8325   -2.7256 C   0  0  0  0  0
   18.1846   13.2817   -2.8539 N   0  0  0  0  0
   17.4192   13.9997   -2.1244 C   0  0  0  0  0
   16.5525   13.6415   -1.1546 N   0  0  0  0  0
   17.3828   15.3390   -2.2991 N   0  0  0  0  0
   17.6766    5.5122   -8.1191 C   0  0  0  0  0
   16.5155    4.5958   -7.8334 C   0  0  0  0  0
   16.6393    3.5072   -7.2846 O   0  0  0  0  0
   15.2873    5.0729   -8.1820 N   0  0  0  0  0
   27.9674   12.8466   -0.4610 C   0  0  0  0  0
   28.2380   13.3596   -1.5453 O   0  0  0  0  0
   28.8657   12.8778    0.5671 N   0  0  0  0  0
    1.6344    2.7865    9.5295 H   0  0  0  0  0
    1.4828    4.2303    8.5134 H   0  0  0  0  0
    2.1623    4.3612   10.1477 H   0  0  0  0  0
    3.4250    2.8154    7.8212 H   0  0  0  0  0
    4.0999    2.9371    9.4475 H   0  0  0  0  0
    4.2864    5.4211    9.1903 H   0  0  0  0  0
    3.6015    5.3088    7.5677 H   0  0  0  0  0
    5.5160    3.8702    6.8484 H   0  0  0  0  0
    6.1993    3.9561    8.4737 H   0  0  0  0  0
    6.3981    6.4398    8.2676 H   0  0  0  0  0
    5.7023    6.3675    6.6473 H   0  0  0  0  0
    7.6031    4.9375    5.8816 H   0  0  0  0  0
    8.2948    4.9744    7.5054 H   0  0  0  0  0
    8.5000    7.4645    7.3658 H   0  0  0  0  0
    7.8078    7.4349    5.7429 H   0  0  0  0  0
    9.7075    6.0268    4.9418 H   0  0  0  0  0
   10.3924    6.0083    6.5691 H   0  0  0  0  0
   10.5979    8.5040    6.5119 H   0  0  0  0  0
    9.9237    8.5241    4.8814 H   0  0  0  0  0
   11.8329    7.1464    4.0564 H   0  0  0  0  0
   12.4978    7.0687    5.6904 H   0  0  0  0  0
   12.7028    9.5655    5.7262 H   0  0  0  0  0
   12.0498    9.6435    4.0890 H   0  0  0  0  0
   13.9711    8.2931    3.2428 H   0  0  0  0  0
   14.6179    8.1676    4.8813 H   0  0  0  0  0
   14.8197   10.6595    4.9980 H   0  0  0  0  0
   14.1686   10.7919    3.3635 H   0  0  0  0  0
   16.0978    9.4616    2.4829 H   0  0  0  0  0
   16.7501    9.3192    4.1181 H   0  0  0  0  0
   16.9236   11.8041    4.2760 H   0  0  0  0  0
   16.2467   11.9591    2.6495 H   0  0  0  0  0
   18.1925   10.6631    1.7212 H   0  0  0  0  0
   18.8796   10.5428    3.3589 H   0  0  0  0  0
   20.3611   11.8351    0.7346 H   0  0  0  0  0
   21.0333   11.4919    2.3305 H   0  0  0  0  0
   20.3971   14.3447   -0.0456 H   0  0  0  0  0
   24.0020   16.3959    1.1131 H   0  0  0  0  0
   22.8757   12.7516    3.0916 H   0  0  0  0  0
   24.7130   14.4965    3.9927 H   0  0  0  0  0
   25.4180   15.5352    2.7652 H   0  0  0  0  0
   25.8688   14.2090    0.2056 H   0  0  0  0  0
   24.6779   12.9193    0.4484 H   0  0  0  0  0
   26.7787   11.2893    0.4473 H   0  0  0  0  0
   26.2371   12.2915   -2.2593 H   0  0  0  0  0
   25.3355   10.0040   -3.3393 H   0  0  0  0  0
   24.2733   11.4282   -3.3720 H   0  0  0  0  0
   22.4131   10.1708   -2.4357 H   0  0  0  0  0
   23.4230    8.7641   -2.1207 H   0  0  0  0  0
   23.7911    8.3936   -4.5200 H   0  0  0  0  0
   22.9126    9.8691   -4.9285 H   0  0  0  0  0
   20.8219    8.9542   -4.0199 H   0  0  0  0  0
   21.6418    7.5148   -3.4264 H   0  0  0  0  0
   22.1486    6.7557   -5.7013 H   0  0  0  0  0
   21.5911    8.2867   -6.3938 H   0  0  0  0  0
   19.6308    6.7035   -4.8433 H   0  0  0  0  0
   18.0435    5.4784   -5.9863 H   0  0  0  0  0
   17.3760    8.1410   -7.2184 H   0  0  0  0  0
   16.8233    9.7652   -5.8963 H   0  0  0  0  0
   14.7517    8.4856   -4.1556 H   0  0  0  0  0
   12.7628    8.2551   -6.9184 H   0  0  0  0  0
   12.5022    8.2704   -3.8825 H   0  0  0  0  0
   13.1626    6.9659   -4.8893 H   0  0  0  0  0
   11.3347    5.5447   -3.8049 H   0  0  0  0  0
    9.0337    4.7027   -4.0970 H   0  0  0  0  0
    7.4186    5.9391   -5.5116 H   0  0  0  0  0
    8.0958    8.0291   -6.6362 H   0  0  0  0  0
   10.6753    9.0313   -7.6515 H   0  0  0  0  0
    9.7140   10.0082   -6.5310 H   0  0  0  0  0
   13.4217   11.2718   -4.1177 H   0  0  0  0  0
   14.4147   11.8359   -6.0689 H   0  0  0  0  0
   13.7404   13.8730   -8.6868 H   0  0  0  0  0
   15.4740   11.5654   -7.8638 H   0  0  0  0  0
   17.5668   12.1715   -7.1226 H   0  0  0  0  0
   18.6904   13.3832   -9.6247 H   0  0  0  0  0
   18.8551   11.9979  -11.4756 H   0  0  0  0  0
   21.2168   10.6745  -10.2545 H   0  0  0  0  0
   23.1208   12.6758  -11.5563 H   0  0  0  0  0
   23.0644   11.7631  -10.0533 H   0  0  0  0  0
   22.4906   14.5435   -9.4002 H   0  0  0  0  0
   23.8598   14.5392  -10.4957 H   0  0  0  0  0
   25.1725   13.1257   -9.0559 H   0  0  0  0  0
   23.7705   12.6745   -8.0825 H   0  0  0  0  0
   23.5286   15.0236   -7.2996 H   0  0  0  0  0
   24.9566   15.4959   -8.2127 H   0  0  0  0  0
   26.4226   14.1756   -6.8215 H   0  0  0  0  0
   25.0813   13.2327   -6.1509 H   0  0  0  0  0
   25.3133   16.1599   -5.6536 H   0  0  0  0  0
   25.1995   16.8946   -3.6472 H   0  0  0  0  0
   24.0021   14.8835   -1.6610 H   0  0  0  0  0
   23.1230   15.4091   -3.0998 H   0  0  0  0  0
   21.3577   17.3722   -0.1474 H   0  0  0  0  0
   21.1780   16.1416   -1.3968 H   0  0  0  0  0
   27.2286   16.2490   -2.7296 H   0  0  0  0  0
   26.6182   15.0157   -1.9121 H   0  0  0  0  0
   17.9778    9.6201  -11.5948 H   0  0  0  0  0
   19.4152    9.0534  -10.7776 H   0  0  0  0  0
   21.2317    8.3118  -12.1129 H   0  0  0  0  0
   22.4315    8.2378  -14.2667 H   0  0  0  0  0
   21.6571    9.6123  -16.1795 H   0  0  0  0  0
   19.6601   11.0611  -15.9352 H   0  0  0  0  0
   18.4458   11.1546  -13.7931 H   0  0  0  0  0
   17.6146   14.7014   -6.4407 H   0  0  0  0  0
   18.6227   14.9638   -7.8521 H   0  0  0  0  0
   19.2536   13.1721   -5.4493 H   0  0  0  0  0
   20.9429   13.7468   -7.9181 H   0  0  0  0  0
   20.3872   12.1589   -7.3487 H   0  0  0  0  0
   21.5847   13.0544   -6.4226 H   0  0  0  0  0
   20.4772   15.8316   -6.3573 H   0  0  0  0  0
   20.9565   14.8943   -4.9316 H   0  0  0  0  0
   19.3487   15.6273   -5.0078 H   0  0  0  0  0
   12.1709   12.0850   -9.5210 H   0  0  0  0  0
   13.2476   10.8438   -8.9413 H   0  0  0  0  0
   14.8072    9.9209  -10.4679 H   0  0  0  0  0
   15.8992    9.9528  -12.6842 H   0  0  0  0  0
   15.7085   11.9494  -14.1430 H   0  0  0  0  0
   14.3880   13.9096  -13.3918 H   0  0  0  0  0
   13.2519   13.8785  -11.2052 H   0  0  0  0  0
   11.6394   12.6569   -3.0994 H   0  0  0  0  0
   11.4198   13.5422   -4.5938 H   0  0  0  0  0
   13.7844   14.3825   -4.4351 H   0  0  0  0  0
   14.0109   13.4536   -2.9567 H   0  0  0  0  0
   12.1979   14.7386   -1.8374 H   0  0  0  0  0
   11.8817   15.6505   -3.2942 H   0  0  0  0  0
   14.2428   17.8119   -4.8771 H   0  0  0  0  0
   12.9853   16.7296   -4.7364 H   0  0  0  0  0
   15.1924   17.7547   -1.6702 H   0  0  0  0  0
   14.7235   18.8653   -2.8139 H   0  0  0  0  0
   18.2474    9.4020   -3.7274 H   0  0  0  0  0
   16.7179    9.3636   -2.8571 H   0  0  0  0  0
   17.4792   11.6419   -4.7531 H   0  0  0  0  0
   16.1735   11.6319   -3.5768 H   0  0  0  0  0
   19.1730   11.4626   -2.9293 H   0  0  0  0  0
   17.9126   11.4812   -1.7191 H   0  0  0  0  0
   16.7316   12.7515   -0.7115 H   0  0  0  0  0
   16.4200   14.3710   -0.4613 H   0  0  0  0  0
   17.8905   15.5943   -3.1392 H   0  0  0  0  0
   16.4270   15.6903   -2.3579 H   0  0  0  0  0
   18.4755    4.8849   -8.5328 H   0  0  0  0  0
   17.4123    6.2439   -8.8910 H   0  0  0  0  0
   15.1627    5.8909   -8.7618 H   0  0  0  0  0
   14.4971    4.4549   -8.0442 H   0  0  0  0  0
   28.5816   12.6819    1.5210 H   0  0  0  0  0
   29.7354   13.3722    0.4193 H   0  0  0  0  0
  1  2  1  0  0  0
  1128  1  0  0  0
  1129  1  0  0  0
  1130  1  0  0  0
  2  3  1  0  0  0
  2131  1  0  0  0
  2132  1  0  0  0
  3  4  1  0  0  0
  3133  1  0  0  0
  3134  1  0  0  0
  4  5  1  0  0  0
  4135  1  0  0  0
  4136  1  0  0  0
  5  6  1  0  0  0
  5137  1  0  0  0
  5138  1  0  0  0
  6  7  1  0  0  0
  6139  1  0  0  0
  6140  1  0  0  0
  7  8  1  0  0  0
  7141  1  0  0  0
  7142  1  0  0  0
  8  9  1  0  0  0
  8143  1  0  0  0
  8144  1  0  0  0
  9 10  1  0  0  0
  9145  1  0  0  0
  9146  1  0  0  0
 10 11  1  0  0  0
 10147  1  0  0  0
 10148  1  0  0  0
 11 12  1  0  0  0
 11149  1  0  0  0
 11150  1  0  0  0
 12 13  1  0  0  0
 12151  1  0  0  0
 12152  1  0  0  0
 13 14  1  0  0  0
 13153  1  0  0  0
 13154  1  0  0  0
 14 15  1  0  0  0
 14155  1  0  0  0
 14156  1  0  0  0
 15 16  1  0  0  0
 15157  1  0  0  0
 15158  1  0  0  0
 16 17  1  0  0  0
 16159  1  0  0  0
 16160  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18161  1  0  0  0
 18162  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20163  1  0  0  0
 21 22  2  0  0  0
 21 87  1  0  0  0
 22 23  1  0  0  0
 22164  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24165  1  0  0  0
 25 26  1  0  0  0
 25166  1  0  0  0
 25167  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27168  1  0  0  0
 27169  1  0  0  0
 28125  1  0  0  0
 28 29  1  0  0  0
 28170  1  0  0  0
 29 30  1  0  0  0
 29171  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32172  1  0  0  0
 32173  1  0  0  0
 33 34  1  0  0  0
 33174  1  0  0  0
 33175  1  0  0  0
 34 35  1  0  0  0
 34176  1  0  0  0
 34177  1  0  0  0
 35 36  1  0  0  0
 35178  1  0  0  0
 35179  1  0  0  0
 36 37  1  0  0  0
 36180  1  0  0  0
 36181  1  0  0  0
 37 38  1  0  0  0
 37182  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40121  1  0  0  0
 40 41  1  0  0  0
 40183  1  0  0  0
 41 42  1  0  0  0
 41184  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44114  1  0  0  0
 44 45  1  0  0  0
 44185  1  0  0  0
 45 46  1  0  0  0
 45186  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 57  1  0  0  0
 48 49  1  0  0  0
 48187  1  0  0  0
 49 50  1  0  0  0
 49188  1  0  0  0
 49189  1  0  0  0
 50 55  1  0  0  0
 50 51  2  0  0  0
 51 52  1  0  0  0
 51190  1  0  0  0
 52 53  2  0  0  0
 52191  1  0  0  0
 53 54  1  0  0  0
 53192  1  0  0  0
 54 55  2  0  0  0
 54193  1  0  0  0
 55 56  1  0  0  0
 56 57  1  0  0  0
 56194  1  0  0  0
 56195  1  0  0  0
 57 58  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60107  1  0  0  0
 60 61  1  0  0  0
 60196  1  0  0  0
 61 62  1  0  0  0
 61197  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64100  1  0  0  0
 64 65  1  0  0  0
 64198  1  0  0  0
 65 66  1  0  0  0
 65199  1  0  0  0
 66 68  1  0  0  0
 66 67  2  0  0  0
 68 96  1  0  0  0
 68 69  1  0  0  0
 68200  1  0  0  0
 69 70  1  0  0  0
 69201  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 89  1  0  0  0
 72 73  1  0  0  0
 72202  1  0  0  0
 73 74  1  0  0  0
 73203  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76 77  1  0  0  0
 76204  1  0  0  0
 76205  1  0  0  0
 77 78  1  0  0  0
 77206  1  0  0  0
 77207  1  0  0  0
 78 79  1  0  0  0
 78208  1  0  0  0
 78209  1  0  0  0
 79 80  1  0  0  0
 79210  1  0  0  0
 79211  1  0  0  0
 80 81  1  0  0  0
 80212  1  0  0  0
 80213  1  0  0  0
 81 82  1  0  0  0
 81214  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84 88  1  0  0  0
 84 85  1  0  0  0
 84215  1  0  0  0
 85 86  1  0  0  0
 85216  1  0  0  0
 85217  1  0  0  0
 86 87  1  0  0  0
 87218  1  0  0  0
 87219  1  0  0  0
 88220  1  0  0  0
 88221  1  0  0  0
 89 90  1  0  0  0
 89222  1  0  0  0
 89223  1  0  0  0
 90 91  2  0  0  0
 90 95  1  0  0  0
 91 92  1  0  0  0
 91224  1  0  0  0
 92 93  2  0  0  0
 92225  1  0  0  0
 93 94  1  0  0  0
 93226  1  0  0  0
 94 95  2  0  0  0
 94227  1  0  0  0
 95228  1  0  0  0
 96 97  1  0  0  0
 96229  1  0  0  0
 96230  1  0  0  0
 97 99  1  0  0  0
 97 98  1  0  0  0
 97231  1  0  0  0
 98232  1  0  0  0
 98233  1  0  0  0
 98234  1  0  0  0
 99235  1  0  0  0
 99236  1  0  0  0
 99237  1  0  0  0
100101  1  0  0  0
100238  1  0  0  0
100239  1  0  0  0
101102  2  0  0  0
101106  1  0  0  0
102103  1  0  0  0
102240  1  0  0  0
103104  2  0  0  0
103241  1  0  0  0
104105  1  0  0  0
104242  1  0  0  0
105106  2  0  0  0
105243  1  0  0  0
106244  1  0  0  0
107108  1  0  0  0
107245  1  0  0  0
107246  1  0  0  0
108109  1  0  0  0
108247  1  0  0  0
108248  1  0  0  0
109110  1  0  0  0
109249  1  0  0  0
109250  1  0  0  0
110111  2  0  0  0
111113  1  0  0  0
111112  1  0  0  0
112251  1  0  0  0
112252  1  0  0  0
113253  1  0  0  0
113254  1  0  0  0
114115  1  0  0  0
114255  1  0  0  0
114256  1  0  0  0
115116  1  0  0  0
115257  1  0  0  0
115258  1  0  0  0
116117  1  0  0  0
116259  1  0  0  0
116260  1  0  0  0
117118  2  0  0  0
118120  1  0  0  0
118119  1  0  0  0
119261  1  0  0  0
119262  1  0  0  0
120263  1  0  0  0
120264  1  0  0  0
121122  1  0  0  0
121265  1  0  0  0
121266  1  0  0  0
122124  1  0  0  0
122123  2  0  0  0
124267  1  0  0  0
124268  1  0  0  0
125127  1  0  0  0
125126  2  0  0  0
127269  1  0  0  0
127270  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3758812

>  <PubChem CID>
127027018

>  <Formula>
C93H143N19O12S3

>  <Molecular Weight>
1815.468000

>  <IUPAC Name>


>  <XlogP>
9.0

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCSCC1=CC2=CC(=C1)CSCC(NC(=O)CCCCCNC(=O)C(NC(=O)C(NC(=O)C3CC4=CC=CC=C4CN3C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(CSC2)N)CC5=CC=CC=C5)CC(C)C)CC6=CC=CC=C6)CCCN=C(N)N)CCCN=C(N)N)CC(=O)N)C(=O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCSCC1=CC2=CC(=C1)CSC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CSC2)N)CC5=CC=CC=C5)CC(C)C)CC6=CC=CC=C6)CCCN=C(N)N)CCCN=C(N)N)CC(=O)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C93H143N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-48-125-58-66-50-67-52-68(51-66)60-127-62-78(83(96)116)106-82(115)43-26-20-30-45-102-85(118)77(56-80(95)113)111-86(119)72(40-32-46-103-92(97)98)107-90(123)79-55-69-38-27-28-39-70(69)57-112(79)91(124)73(41-33-47-104-93(99)100)108-89(122)76(54-65-36-23-18-24-37-65)110-87(120)74(49-63(2)3)109-88(121)75(53-64-34-21-17-22-35-64)105-81(114)42-25-19-29-44-101-84(117)71(94)61-126-59-67/h17-18,21-24,27-28,34-39,50-52,63,71-79H,4-16,19-20,25-26,29-33,40-49,53-62,94H2,1-3H3,(H2,95,113)(H2,96,116)(H,101,117)(H,102,118)(H,105,114)(H,106,115)(H,107,123)(H,108,122)(H,109,121)(H,110,120)(H,111,119)(H4,97,98,103)(H4,99,100,104)/t71-,72+,73+,74+,75+,76+,77+,78-,79+/m1/s1

>  <InChI Key>
QBPOJXGUXCLADT-GWHCDHFGSA-N

