
 CHEMBL3759514

218223  0  0  0  0  0  0  0  0999 V2000
    2.6388   -2.8996    0.4204 C   0  0  0  0  0
    2.4648   -2.1727    1.7602 C   0  0  0  0  0
    1.4827   -2.9534    2.6256 C   0  0  0  0  0
    2.0264   -0.7181    1.4985 C   0  0  0  0  0
    1.9806    0.2252    2.7299 C   0  0  0  0  0
    2.1112    1.6914    2.2055 C   0  0  0  0  0
    1.1561    2.4109    1.9255 O   0  0  0  0  0
    3.4232    2.0505    1.9083 N   0  0  0  0  0
    3.7272    2.7848    0.6627 C   0  0  0  0  0
    3.7479    4.3290    0.8086 C   0  0  0  0  0
    3.3592    5.0682   -0.0966 O   0  0  0  0  0
    4.3516    4.8368    1.9420 N   0  0  0  0  0
    4.3771    6.2787    2.2332 C   0  0  0  0  0
    5.1786    6.6777    3.5222 C   0  0  0  0  0
    4.6053    6.9396    4.5880 O   0  0  0  0  0
    6.5592    6.8169    3.5205 N   0  0  0  0  0
    7.0135    8.2013    3.5046 C   0  0  0  0  0
    7.6581    8.5797    2.1815 C   0  0  0  0  0
    7.9560    9.9283    1.9344 C   0  0  0  0  0
    8.5915   10.3092    0.7524 C   0  0  0  0  0
    8.9338    9.3494   -0.1973 C   0  0  0  0  0
    8.6450    8.0045    0.0311 C   0  0  0  0  0
    8.0227    7.6060    1.2216 C   0  0  0  0  0
    7.7231    6.1372    1.4502 C   0  0  0  0  0
    7.5297    5.8848    2.9396 C   0  0  0  0  0
    7.1859    4.4479    3.3396 C   0  0  0  0  0
    6.7704    3.6302    2.5260 O   0  0  0  0  0
    7.2720    4.1619    4.6987 N   0  0  0  0  0
    6.3382    3.1625    5.2812 C   0  0  0  0  0
    6.5256    1.7816    4.5955 C   0  0  0  0  0
    5.6165    1.1553    4.0561 O   0  0  0  0  0
    7.8272    1.3046    4.6885 N   0  0  0  0  0
    8.3012    0.2055    3.8382 C   0  0  0  0  0
    7.6929   -1.1694    4.2170 C   0  0  0  0  0
    7.3275   -1.9924    3.3765 O   0  0  0  0  0
    7.7716   -1.4899    5.5628 N   0  0  0  0  0
    7.4699   -2.8366    6.0122 C   0  0  0  0  0
    7.4475   -2.9722    7.5357 C   0  0  0  0  0
    6.5229   -4.1167    7.9700 C   0  0  0  0  0
    6.2101   -4.0872    9.4693 C   0  0  0  0  0
    5.1128   -5.0936    9.8312 C   0  0  0  0  0
    4.4255   -4.7101   11.1294 C   0  0  0  0  0
    5.0472   -4.4555   12.1544 O   0  0  0  0  0
    3.0515   -4.6539   11.0429 N   0  0  0  0  0
    2.2135   -4.4281   12.2346 C   0  0  0  0  0
    1.2381   -3.2679   12.0001 C   0  0  0  0  0
    0.6470   -2.5441   13.5748 S   0  0  0  0  0
   -0.3204   -1.1500   12.9147 C   0  0  0  0  0
    0.4243    0.1313   12.5989 C   0  0  0  0  0
   -0.3206    1.3149   12.4764 C   0  0  0  0  0
    0.3012    2.5269   12.1753 C   0  0  0  0  0
    1.6740    2.5682   11.9328 C   0  0  0  0  0
    2.4354    1.3957   11.9661 C   0  0  0  0  0
    1.8050    0.2023   12.3591 C   0  0  0  0  0
    3.9144    1.4474   11.6610 C   0  0  0  0  0
    4.5443    0.0274   10.6991 S   0  0  0  0  0
    3.9333    0.4658    9.0237 C   0  0  0  0  0
    4.4596   -0.5572    7.9995 C   0  0  0  0  0
    3.2914   -1.3237    7.3423 C   0  0  0  0  0
    2.6758   -0.8966    6.3663 O   0  0  0  0  0
    3.0395   -2.5467    7.9283 N   0  0  0  0  0
    2.0073   -3.4384    7.4429 C   0  0  0  0  0
    0.6960   -3.1836    8.1761 C   0  0  0  0  0
   -0.4228   -4.1486    7.7825 C   0  0  0  0  0
   -1.3833   -3.5818    6.7357 C   0  0  0  0  0
   -0.7424   -3.3769    5.3708 C   0  0  0  0  0
   -1.7804   -3.0374    4.3272 C   0  0  0  0  0
   -2.3841   -3.9267    3.7269 O   0  0  0  0  0
   -2.1096   -1.7383    4.0961 N   0  0  0  0  0
   -1.3956   -0.5093    4.4884 C   0  0  0  0  0
   -0.4556   -0.1508    3.3108 C   0  0  0  0  0
   -0.8777   -0.0925    2.1587 O   0  0  0  0  0
    0.8709    0.0023    3.6612 N   0  0  0  0  0
   -2.3843    0.6504    4.7213 C   0  0  0  0  0
   -2.9886    0.6865    6.1145 C   0  0  0  0  0
   -2.9861    1.8859    6.8418 C   0  0  0  0  0
   -3.5389    1.9464    8.1239 C   0  0  0  0  0
   -4.1013    0.8091    8.6981 C   0  0  0  0  0
   -4.1341   -0.3824    7.9795 C   0  0  0  0  0
   -3.5994   -0.4371    6.6897 C   0  0  0  0  0
    5.2827    0.0622    6.9369 N   0  0  0  0  0
    1.4428   -5.7401   12.4170 C   0  0  0  0  0
    0.6003   -6.1336   11.6119 O   0  0  0  0  0
    1.8596   -6.5460   13.4339 N   0  0  0  0  0
    8.1380    0.5068    2.3493 C   0  0  0  0  0
    9.1455   -0.2910    1.5615 C   0  0  0  0  0
   10.3143    0.0569    1.4363 O   0  0  0  0  0
    8.6841   -1.4566    1.0313 N   0  0  0  0  0
    4.9221    3.7369    5.2306 C   0  0  0  0  0
    3.8391    3.0301    6.0225 C   0  0  0  0  0
    2.5328    3.8188    5.9107 C   0  0  0  0  0
    1.5194    3.2322    6.7767 N   0  0  0  0  0
    1.4916    3.5531    8.0117 C   0  0  0  0  0
    2.3057    4.3575    8.7317 N   0  0  0  0  0
    0.5263    3.0320    8.7946 N   0  0  0  0  0
    2.9169    6.7808    2.4173 C   0  0  0  0  0
    2.7935    8.3087    2.4126 C   0  0  0  0  0
    1.3664    8.7354    2.7537 C   0  0  0  0  0
    1.2915   10.1901    2.8515 N   0  0  0  0  0
    1.0236   10.8892    1.8178 C   0  0  0  0  0
    0.8065   10.5222    0.5369 N   0  0  0  0  0
    0.9488   12.2333    1.9275 N   0  0  0  0  0
    5.0422    2.2236    0.0902 C   0  0  0  0  0
    5.5562    2.8518   -1.1773 C   0  0  0  0  0
    6.8113    3.4764   -1.1903 C   0  0  0  0  0
    7.3047    4.0524   -2.3605 C   0  0  0  0  0
    6.5531    3.9985   -3.5318 C   0  0  0  0  0
    5.3101    3.3678   -3.5330 C   0  0  0  0  0
    4.8129    2.7953   -2.3616 C   0  0  0  0  0
    3.3826   -2.3944   -0.2046 H   0  0  0  0  0
    1.6961   -2.9360   -0.1373 H   0  0  0  0  0
    2.9795   -3.9290    0.5746 H   0  0  0  0  0
    3.4387   -2.1623    2.2646 H   0  0  0  0  0
    1.4869   -2.5735    3.6486 H   0  0  0  0  0
    1.7581   -4.0125    2.6777 H   0  0  0  0  0
    0.4644   -2.8935    2.2276 H   0  0  0  0  0
    1.0674   -0.7155    0.9690 H   0  0  0  0  0
    2.7400   -0.3009    0.7747 H   0  0  0  0  0
    2.8768    0.0340    3.3338 H   0  0  0  0  0
    4.1750    1.5125    2.3353 H   0  0  0  0  0
    2.9093    2.5658   -0.0371 H   0  0  0  0  0
    5.0114    4.2038    2.3774 H   0  0  0  0  0
    4.8220    6.7892    1.3728 H   0  0  0  0  0
    7.7562    8.3092    4.3036 H   0  0  0  0  0
    6.1760    8.8786    3.7126 H   0  0  0  0  0
    7.6954   10.6932    2.6635 H   0  0  0  0  0
    8.8183   11.3568    0.5701 H   0  0  0  0  0
    9.4252    9.6500   -1.1194 H   0  0  0  0  0
    8.9134    7.2687   -0.7242 H   0  0  0  0  0
    6.8376    5.8634    0.8697 H   0  0  0  0  0
    8.5561    5.5240    1.0852 H   0  0  0  0  0
    8.4875    6.0907    3.4434 H   0  0  0  0  0
    7.4143    4.9812    5.2826 H   0  0  0  0  0
    6.6418    3.0472    6.3289 H   0  0  0  0  0
    8.5112    2.0183    4.9140 H   0  0  0  0  0
    9.3710    0.1199    4.0744 H   0  0  0  0  0
    8.1846   -0.8145    6.1973 H   0  0  0  0  0
    8.2176   -3.5133    5.5825 H   0  0  0  0  0
    6.5002   -3.1071    5.5785 H   0  0  0  0  0
    7.1163   -2.0341    7.9899 H   0  0  0  0  0
    8.4640   -3.1461    7.9091 H   0  0  0  0  0
    6.9735   -5.0797    7.7015 H   0  0  0  0  0
    5.5798   -4.0407    7.4156 H   0  0  0  0  0
    7.1174   -4.3023   10.0466 H   0  0  0  0  0
    5.8918   -3.0789    9.7570 H   0  0  0  0  0
    5.5342   -6.0976    9.9497 H   0  0  0  0  0
    4.3686   -5.1481    9.0295 H   0  0  0  0  0
    2.5960   -5.1379   10.2754 H   0  0  0  0  0
    2.8568   -4.2378   13.1000 H   0  0  0  0  0
    0.3598   -3.5886   11.4314 H   0  0  0  0  0
    1.7393   -2.4875   11.4210 H   0  0  0  0  0
   -1.0685   -0.9253   13.6840 H   0  0  0  0  0
   -0.8653   -1.4799   12.0230 H   0  0  0  0  0
   -1.3987    1.3034   12.6298 H   0  0  0  0  0
   -0.2910    3.4370   12.1072 H   0  0  0  0  0
    2.1392    3.5213   11.6890 H   0  0  0  0  0
    2.4242   -0.6822   12.4788 H   0  0  0  0  0
    4.4579    1.4746   12.6116 H   0  0  0  0  0
    4.1697    2.3635   11.1171 H   0  0  0  0  0
    4.3131    1.4672    8.8023 H   0  0  0  0  0
    2.8396    0.5055    9.0348 H   0  0  0  0  0
    5.1062   -1.2936    8.4818 H   0  0  0  0  0
    3.4782   -2.7553    8.8177 H   0  0  0  0  0
    2.3575   -4.4591    7.6285 H   0  0  0  0  0
    1.9018   -3.3113    6.3627 H   0  0  0  0  0
    0.3788   -2.1410    8.0540 H   0  0  0  0  0
    0.8907   -3.3139    9.2440 H   0  0  0  0  0
   -0.0150   -5.1099    7.4481 H   0  0  0  0  0
   -1.0145   -4.3615    8.6822 H   0  0  0  0  0
   -1.7946   -2.6352    7.1002 H   0  0  0  0  0
   -2.2346   -4.2677    6.6401 H   0  0  0  0  0
   -0.2380   -4.2941    5.0432 H   0  0  0  0  0
    0.0226   -2.6014    5.4093 H   0  0  0  0  0
   -2.7176   -1.6450    3.2874 H   0  0  0  0  0
   -0.8072   -0.6928    5.3914 H   0  0  0  0  0
    1.1240   -0.0056    4.6454 H   0  0  0  0  0
   -3.2076    0.6137    3.9952 H   0  0  0  0  0
   -1.8627    1.5998    4.5435 H   0  0  0  0  0
   -2.5605    2.7905    6.4101 H   0  0  0  0  0
   -3.5374    2.8870    8.6686 H   0  0  0  0  0
   -4.5310    0.8559    9.6949 H   0  0  0  0  0
   -4.5881   -1.2693    8.4149 H   0  0  0  0  0
   -3.6746   -1.3728    6.1414 H   0  0  0  0  0
    5.7465   -0.6859    6.4116 H   0  0  0  0  0
    4.6264    0.4202    6.2328 H   0  0  0  0  0
    2.6382   -6.3112   14.0366 H   0  0  0  0  0
    1.4147   -7.4480   13.5431 H   0  0  0  0  0
    7.1243    0.2943    1.9915 H   0  0  0  0  0
    8.3387    1.5627    2.1352 H   0  0  0  0  0
    7.8994   -1.9221    1.4883 H   0  0  0  0  0
    9.3705   -2.0614    0.5997 H   0  0  0  0  0
    4.5773    3.7854    4.2022 H   0  0  0  0  0
    4.9761    4.7633    5.6088 H   0  0  0  0  0
    4.1511    2.9365    7.0659 H   0  0  0  0  0
    3.6625    2.0288    5.6251 H   0  0  0  0  0
    2.6807    4.8853    6.1193 H   0  0  0  0  0
    2.1675    3.7709    4.8775 H   0  0  0  0  0
    2.8780    4.9746    8.1671 H   0  0  0  0  0
    1.7838    4.8977    9.4131 H   0  0  0  0  0
   -0.0275    2.3716    8.2557 H   0  0  0  0  0
    0.9092    2.5560    9.6003 H   0  0  0  0  0
    2.5043    6.3738    3.3505 H   0  0  0  0  0
    2.2659    6.3978    1.6237 H   0  0  0  0  0
    3.0761    8.6946    1.4259 H   0  0  0  0  0
    3.4822    8.7623    3.1332 H   0  0  0  0  0
    1.0865    8.3246    3.7311 H   0  0  0  0  0
    0.6441    8.3216    2.0412 H   0  0  0  0  0
    0.6566    9.5310    0.3962 H   0  0  0  0  0
    0.0696   11.0640    0.1008 H   0  0  0  0  0
    1.4713   12.7038    1.1995 H   0  0  0  0  0
    1.2750   12.5149    2.8468 H   0  0  0  0  0
    4.9136    1.1488   -0.1047 H   0  0  0  0  0
    5.8224    2.2642    0.8553 H   0  0  0  0  0
    7.4140    3.5148   -0.2863 H   0  0  0  0  0
    8.2757    4.5391   -2.3597 H   0  0  0  0  0
    6.9347    4.4462   -4.4451 H   0  0  0  0  0
    4.7235    3.3237   -4.4467 H   0  0  0  0  0
    3.8403    2.3085   -2.3830 H   0  0  0  0  0
  1  2  1  0  0  0
  1110  1  0  0  0
  1111  1  0  0  0
  1112  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2113  1  0  0  0
  3114  1  0  0  0
  3115  1  0  0  0
  3116  1  0  0  0
  4  5  1  0  0  0
  4117  1  0  0  0
  4118  1  0  0  0
  5  6  1  0  0  0
  5 73  1  0  0  0
  5119  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8120  1  0  0  0
  9103  1  0  0  0
  9 10  1  0  0  0
  9121  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12122  1  0  0  0
 13 96  1  0  0  0
 13 14  1  0  0  0
 13123  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17124  1  0  0  0
 17125  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19126  1  0  0  0
 20 21  2  0  0  0
 20127  1  0  0  0
 21 22  1  0  0  0
 21128  1  0  0  0
 22 23  2  0  0  0
 22129  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24130  1  0  0  0
 24131  1  0  0  0
 25 26  1  0  0  0
 25132  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28133  1  0  0  0
 29 89  1  0  0  0
 29 30  1  0  0  0
 29134  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32135  1  0  0  0
 33 85  1  0  0  0
 33 34  1  0  0  0
 33136  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 36137  1  0  0  0
 37 38  1  0  0  0
 37138  1  0  0  0
 37139  1  0  0  0
 38 39  1  0  0  0
 38140  1  0  0  0
 38141  1  0  0  0
 39 40  1  0  0  0
 39142  1  0  0  0
 39143  1  0  0  0
 40 41  1  0  0  0
 40144  1  0  0  0
 40145  1  0  0  0
 41 42  1  0  0  0
 41146  1  0  0  0
 41147  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44148  1  0  0  0
 45 82  1  0  0  0
 45 46  1  0  0  0
 45149  1  0  0  0
 46 47  1  0  0  0
 46150  1  0  0  0
 46151  1  0  0  0
 47 48  1  0  0  0
 48 49  1  0  0  0
 48152  1  0  0  0
 48153  1  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50154  1  0  0  0
 51 52  2  0  0  0
 51155  1  0  0  0
 52 53  1  0  0  0
 52156  1  0  0  0
 53 54  2  0  0  0
 53 55  1  0  0  0
 54157  1  0  0  0
 55 56  1  0  0  0
 55158  1  0  0  0
 55159  1  0  0  0
 56 57  1  0  0  0
 57 58  1  0  0  0
 57160  1  0  0  0
 57161  1  0  0  0
 58 81  1  0  0  0
 58 59  1  0  0  0
 58162  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 62  1  0  0  0
 61163  1  0  0  0
 62 63  1  0  0  0
 62164  1  0  0  0
 62165  1  0  0  0
 63 64  1  0  0  0
 63166  1  0  0  0
 63167  1  0  0  0
 64 65  1  0  0  0
 64168  1  0  0  0
 64169  1  0  0  0
 65 66  1  0  0  0
 65170  1  0  0  0
 65171  1  0  0  0
 66 67  1  0  0  0
 66172  1  0  0  0
 66173  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 70  1  0  0  0
 69174  1  0  0  0
 70 74  1  0  0  0
 70 71  1  0  0  0
 70175  1  0  0  0
 71 72  2  0  0  0
 71 73  1  0  0  0
 73176  1  0  0  0
 74 75  1  0  0  0
 74177  1  0  0  0
 74178  1  0  0  0
 75 76  2  0  0  0
 75 80  1  0  0  0
 76 77  1  0  0  0
 76179  1  0  0  0
 77 78  2  0  0  0
 77180  1  0  0  0
 78 79  1  0  0  0
 78181  1  0  0  0
 79 80  2  0  0  0
 79182  1  0  0  0
 80183  1  0  0  0
 81184  1  0  0  0
 81185  1  0  0  0
 82 84  1  0  0  0
 82 83  2  0  0  0
 84186  1  0  0  0
 84187  1  0  0  0
 85 86  1  0  0  0
 85188  1  0  0  0
 85189  1  0  0  0
 86 88  1  0  0  0
 86 87  2  0  0  0
 88190  1  0  0  0
 88191  1  0  0  0
 89 90  1  0  0  0
 89192  1  0  0  0
 89193  1  0  0  0
 90 91  1  0  0  0
 90194  1  0  0  0
 90195  1  0  0  0
 91 92  1  0  0  0
 91196  1  0  0  0
 91197  1  0  0  0
 92 93  2  0  0  0
 93 95  1  0  0  0
 93 94  1  0  0  0
 94198  1  0  0  0
 94199  1  0  0  0
 95200  1  0  0  0
 95201  1  0  0  0
 96 97  1  0  0  0
 96202  1  0  0  0
 96203  1  0  0  0
 97 98  1  0  0  0
 97204  1  0  0  0
 97205  1  0  0  0
 98 99  1  0  0  0
 98206  1  0  0  0
 98207  1  0  0  0
 99100  2  0  0  0
100102  1  0  0  0
100101  1  0  0  0
101208  1  0  0  0
101209  1  0  0  0
102210  1  0  0  0
102211  1  0  0  0
103104  1  0  0  0
103212  1  0  0  0
103213  1  0  0  0
104105  2  0  0  0
104109  1  0  0  0
105106  1  0  0  0
105214  1  0  0  0
106107  2  0  0  0
106215  1  0  0  0
107108  1  0  0  0
107216  1  0  0  0
108109  2  0  0  0
108217  1  0  0  0
109218  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3759514

>  <PubChem CID>
127026068

>  <Formula>
C76H109N19O12S2

>  <Molecular Weight>
1544.949000

>  <IUPAC Name>


>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(C(=O)NC(C(=O)NCCCCCC(=O)NC(CSCC4=CC=CC(=C4)CSCC(C(=O)NCCCCCC(=O)NC(C(=O)N1)CC5=CC=CC=C5)N)C(=O)N)CC(=O)N)CCCN=C(N)N)CCCN=C(N)N)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCCCC(=O)N[C@@H](CSCC4=CC=CC(=C4)CSC[C@@H](C(=O)NCCCCCC(=O)N[C@H](C(=O)N1)CC5=CC=CC=C5)N)C(=O)N)CC(=O)N)CCCN=C(N)N)CCCN=C(N)N)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C76H109N19O12S2/c1-47(2)36-57-70(103)93-59(39-49-22-9-4-10-23-49)72(105)91-56(29-19-35-87-76(82)83)74(107)95-42-53-27-14-13-26-52(53)40-62(95)73(106)90-55(28-18-34-86-75(80)81)69(102)94-60(41-63(78)96)68(101)85-33-16-6-12-31-65(98)89-61(66(79)99)46-109-44-51-25-17-24-50(37-51)43-108-45-54(77)67(100)84-32-15-5-11-30-64(97)88-58(71(104)92-57)38-48-20-7-3-8-21-48/h3-4,7-10,13-14,17,20-27,37,47,54-62H,5-6,11-12,15-16,18-19,28-36,38-46,77H2,1-2H3,(H2,78,96)(H2,79,99)(H,84,100)(H,85,101)(H,88,97)(H,89,98)(H,90,106)(H,91,105)(H,92,104)(H,93,103)(H,94,102)(H4,80,81,86)(H4,82,83,87)/t54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1

>  <InChI Key>
GJJAUFREILCHNA-CRYQQEPOSA-N

