
 CHEMBL2304248

316322  0  0  0  0  0  0  0  0999 V2000
    0.8745   10.9270    5.3868 C   0  0  0  0  0
    1.3942   11.5155    4.0839 C   0  0  0  0  0
    2.2436   10.4614    3.3564 C   0  0  0  0  0
    3.4190   10.2488    3.6582 O   0  0  0  0  0
    1.5388    9.7049    2.4399 N   0  0  0  0  0
    2.2038    8.6888    1.6122 C   0  0  0  0  0
    2.7635    7.5865    2.5367 C   0  0  0  0  0
    3.8728    7.0820    2.4085 O   0  0  0  0  0
    1.8527    7.1314    3.4665 N   0  0  0  0  0
    2.1738    6.1263    4.4968 C   0  0  0  0  0
    2.4644    6.8419    5.8301 C   0  0  0  0  0
    3.8967    6.2810    6.8469 S   0  0  0  0  0
    5.4287    5.9038    5.5255 S   0  0  0  0  0
    5.6985    7.5058    4.6980 C   0  0  0  0  0
    6.8068    8.4052    5.2388 C   0  0  0  0  0
    6.6173    8.8546    6.6955 C   0  0  0  0  0
    7.4855    8.7345    7.5549 O   0  0  0  0  0
    5.4342    9.5339    6.9186 N   0  0  0  0  0
    5.2810   10.3818    8.0969 C   0  0  0  0  0
    5.7198   11.7855    7.6248 C   0  0  0  0  0
    5.3045   12.2858    6.5747 O   0  0  0  0  0
    6.6232   12.4141    8.4520 N   0  0  0  0  0
    7.2764   13.6792    8.0895 C   0  0  0  0  0
    6.2545   14.8135    8.3221 C   0  0  0  0  0
    6.1002   15.3936    9.3925 O   0  0  0  0  0
    5.4313   15.0095    7.2375 N   0  0  0  0  0
    4.3319   15.9749    7.2126 C   0  0  0  0  0
    3.9795   16.1027    5.7182 C   0  0  0  0  0
    4.1789   17.1182    5.0556 O   0  0  0  0  0
    3.5151   14.9347    5.1411 N   0  0  0  0  0
    3.2100   14.8616    3.7110 C   0  0  0  0  0
    2.1854   13.7459    3.4544 C   0  0  0  0  0
    1.4337   13.7584    2.4826 O   0  0  0  0  0
    2.2419   12.6728    4.3279 N   0  0  0  0  0
    4.4792   14.5955    2.9069 C   0  0  0  0  0
    4.3738   15.1803    1.5212 C   0  0  0  0  0
    4.4012   14.4976    0.5044 O   0  0  0  0  0
    4.2908   16.5388    1.4627 N   0  0  0  0  0
    3.1519   15.5019    8.0742 C   0  0  0  0  0
    1.9717   16.4430    8.0753 C   0  0  0  0  0
    0.9074   16.2616    7.1808 C   0  0  0  0  0
   -0.1878   17.1254    7.2006 C   0  0  0  0  0
   -0.2280   18.1794    8.1107 C   0  0  0  0  0
    0.8279   18.3726    8.9994 C   0  0  0  0  0
    1.9246   17.5102    8.9810 C   0  0  0  0  0
    8.5536   13.9074    8.9096 C   0  0  0  0  0
    9.3784   15.0560    8.3765 C   0  0  0  0  0
    9.2745   16.3317    8.9475 C   0  0  0  0  0
   10.0057   17.4014    8.4294 C   0  0  0  0  0
   10.8473   17.2070    7.3367 C   0  0  0  0  0
   10.9579   15.9428    6.7617 C   0  0  0  0  0
   10.2268   14.8711    7.2765 C   0  0  0  0  0
    3.8258   10.3528    8.5570 C   0  0  0  0  0
    3.5326   11.2820    9.7330 C   0  0  0  0  0
    2.1224   11.0353   10.2793 C   0  0  0  0  0
    1.5699   12.2562   10.8376 N   0  0  0  0  0
    1.0086   13.1981   10.0451 C   0  0  0  0  0
    0.7426   13.0499    8.7991 N   0  0  0  0  0
    0.7709   14.3357   10.7235 N   0  0  0  0  0
    8.1339    7.8397    4.9908 N   0  0  0  0  0
    9.0039    8.0432    3.9595 C   0  0  0  0  0
    9.9608    7.2748    3.8474 O   0  0  0  0  0
    8.8413    9.2262    2.9767 C   0  0  0  0  0
    7.5768    9.1256    2.1085 C   0  0  0  0  0
    7.6015   10.0906    0.9465 C   0  0  0  0  0
    8.1742    9.7204   -0.2776 C   0  0  0  0  0
    8.2175   10.6290   -1.3357 C   0  0  0  0  0
    7.6938   11.9048   -1.1706 C   0  0  0  0  0
    7.1224   12.2893    0.0361 C   0  0  0  0  0
    7.0747   11.3820    1.0936 C   0  0  0  0  0
    7.7589   12.7673   -2.2244 O   0  0  0  0  0
    8.9504   10.4782    3.7454 N   0  0  0  0  0
   10.0786   11.1983    4.0204 C   0  0  0  0  0
   10.0883   11.8652    5.0590 O   0  0  0  0  0
   11.2652   11.2564    3.0322 C   0  0  0  0  0
   12.0313    9.9504    2.8880 C   0  0  0  0  0
   10.7854   11.7971    1.7506 N   0  0  0  0  0
   10.8800   13.1592    1.5448 C   0  0  0  0  0
    9.8713   13.8573    1.6154 O   0  0  0  0  0
   12.2495   13.7246    1.0978 C   0  0  0  0  0
   12.6690   14.9324    1.9609 C   0  0  0  0  0
   13.0064   14.6025    3.4094 C   0  0  0  0  0
   13.8216   15.5508    1.3715 O   0  0  0  0  0
   13.3144   12.7149    1.0024 N   0  0  0  0  0
   13.5310   11.8516   -0.0324 C   0  0  0  0  0
   13.9763   10.7365    0.2557 O   0  0  0  0  0
   13.2016   12.1997   -1.5006 C   0  0  0  0  0
   11.7251   11.9741   -1.8056 C   0  0  0  0  0
   13.6204   13.5467   -1.8828 N   0  0  0  0  0
   14.8115   14.0039   -2.3518 C   0  0  0  0  0
   14.8485   15.1727   -2.7522 O   0  0  0  0  0
   16.0560   13.1110   -2.5186 C   0  0  0  0  0
   16.4526   12.2690   -1.3177 C   0  0  0  0  0
   15.9416   12.2927   -3.7225 N   0  0  0  0  0
   16.3226   12.5705   -5.0018 C   0  0  0  0  0
   16.1226   11.6970   -5.8496 O   0  0  0  0  0
   17.0112   13.9067   -5.3447 C   0  0  0  0  0
   16.0592   14.8055   -6.1400 C   0  0  0  0  0
   16.4010   14.4982   -7.5944 C   0  0  0  0  0
   17.9028   14.2741   -7.5534 C   0  0  0  0  0
   18.1533   13.6951   -6.2461 N   0  0  0  0  0
   19.4237   13.2718   -5.9025 C   0  0  0  0  0
   20.3684   13.3677   -6.6886 O   0  0  0  0  0
   19.5921   12.5915   -4.5244 C   0  0  0  0  0
   21.0382   12.7044   -4.0580 C   0  0  0  0  0
   21.1030   12.4195   -2.5868 C   0  0  0  0  0
   20.9994   13.2738   -1.7198 O   0  0  0  0  0
   21.1981   11.0999   -2.3057 O   0  0  0  0  0
   19.2167   11.1578   -4.6275 N   0  0  0  0  0
    0.8975    5.2801    4.5565 C   0  0  0  0  0
   -0.0834    5.6524    5.2118 O   0  0  0  0  0
    0.6995    4.2189    3.7213 N   0  0  0  0  0
    1.6262    3.4306    2.8905 C   0  0  0  0  0
    2.4602    4.2191    1.8693 C   0  0  0  0  0
    3.0221    3.3920    0.7341 C   0  0  0  0  0
    2.2336    3.0645   -0.3769 C   0  0  0  0  0
    2.7724    2.3243   -1.4328 C   0  0  0  0  0
    4.1000    1.9120   -1.3757 C   0  0  0  0  0
    4.8954    2.2258   -0.2821 C   0  0  0  0  0
    4.3586    2.9648    0.7716 C   0  0  0  0  0
    4.6678    1.1960   -2.3876 O   0  0  0  0  0
    2.5201    2.5901    3.8143 C   0  0  0  0  0
    3.0569    3.0458    4.8238 O   0  0  0  0  0
    2.8226    1.3152    3.4233 N   0  0  0  0  0
    1.8617    0.2122    3.5995 C   0  0  0  0  0
    0.7155    0.2055    2.5942 C   0  0  0  0  0
    2.7083   -1.0595    3.4514 C   0  0  0  0  0
    2.7520   -1.7092    2.4044 O   0  0  0  0  0
    3.5865   -1.4179    4.4405 N   0  0  0  0  0
    3.3847   -1.3930    5.9027 C   0  0  0  0  0
    3.3532    0.0145    6.5173 C   0  0  0  0  0
    3.7207   -0.0057    8.0057 C   0  0  0  0  0
    3.6772    1.4001    8.6101 C   0  0  0  0  0
    4.1414    1.3710    9.9865 N   0  0  0  0  0
    5.4383    1.2699   10.3502 C   0  0  0  0  0
    6.4891    1.4880    9.6524 N   0  0  0  0  0
    5.5685    0.9006   11.6383 N   0  0  0  0  0
    2.1318   -2.2407    6.1926 C   0  0  0  0  0
    1.0360   -1.7011    6.3850 O   0  0  0  0  0
    2.1221   -3.5979    6.0438 N   0  0  0  0  0
    3.1434   -4.6425    6.2810 C   0  0  0  0  0
    4.5308   -4.4093    5.6747 C   0  0  0  0  0
    5.3743   -5.6862    5.5921 C   0  0  0  0  0
    6.7187   -5.4113    4.9124 C   0  0  0  0  0
    7.5376   -6.6930    4.7694 C   0  0  0  0  0
    8.7782   -6.4420    4.0453 N   0  0  0  0  0
    3.1942   -4.8461    7.8020 C   0  0  0  0  0
    3.8132   -4.0561    8.5218 O   0  0  0  0  0
    2.4485   -5.8027    8.4239 N   0  0  0  0  0
    1.6207   -6.9256    7.9424 C   0  0  0  0  0
    0.4546   -6.5196    7.0297 C   0  0  0  0  0
   -0.5611   -7.6397    6.7142 C   0  0  0  0  0
   -1.2759   -8.1620    7.9596 C   0  0  0  0  0
   -1.5954   -7.1235    5.7071 C   0  0  0  0  0
    2.4986   -8.0202    7.3314 C   0  0  0  0  0
    3.3313   -7.8811    6.4507 O   0  0  0  0  0
    2.2911   -9.2310    7.8857 O   0  0  0  0  0
    3.2521    9.2605    0.6435 C   0  0  0  0  0
    3.3827    8.3947   -0.5933 C   0  0  0  0  0
    2.5029    8.5628   -1.6724 C   0  0  0  0  0
    2.5721    7.7165   -2.7809 C   0  0  0  0  0
    3.5168    6.6930   -2.8211 C   0  0  0  0  0
    4.4005    6.5214   -1.7586 C   0  0  0  0  0
    4.3384    7.3717   -0.6540 C   0  0  0  0  0
    1.6951   10.5774    6.0200 H   0  0  0  0  0
    0.3072   11.6728    5.9532 H   0  0  0  0  0
    0.2211   10.0692    5.1950 H   0  0  0  0  0
    0.5415   11.8010    3.4586 H   0  0  0  0  0
    0.7118   10.1359    2.0399 H   0  0  0  0  0
    1.3882    8.2219    1.0436 H   0  0  0  0  0
    0.9620    7.6125    3.5387 H   0  0  0  0  0
    3.0199    5.5309    4.1757 H   0  0  0  0  0
    2.6484    7.9084    5.6536 H   0  0  0  0  0
    1.6018    6.8064    6.5031 H   0  0  0  0  0
    4.7571    8.0567    4.6587 H   0  0  0  0  0
    5.9540    7.2459    3.6663 H   0  0  0  0  0
    6.7447    9.3407    4.6823 H   0  0  0  0  0
    4.8913    9.8191    6.1083 H   0  0  0  0  0
    5.9388   10.0290    8.8985 H   0  0  0  0  0
    6.9424   11.9432    9.2910 H   0  0  0  0  0
    7.5207   13.6323    7.0202 H   0  0  0  0  0
    5.4541   14.2879    6.5181 H   0  0  0  0  0
    4.7102   16.9390    7.5718 H   0  0  0  0  0
    3.2841   14.1496    5.7381 H   0  0  0  0  0
    2.7243   15.8056    3.4376 H   0  0  0  0  0
    3.1467   12.4661    4.7423 H   0  0  0  0  0
    5.3605   15.0470    3.3798 H   0  0  0  0  0
    4.6854   13.5220    2.8192 H   0  0  0  0  0
    4.2542   16.9770    0.5514 H   0  0  0  0  0
    4.3780   17.1348    2.2803 H   0  0  0  0  0
    2.8183   14.5062    7.7590 H   0  0  0  0  0
    3.4802   15.3606    9.1123 H   0  0  0  0  0
    0.9185   15.4444    6.4629 H   0  0  0  0  0
   -1.0071   16.9810    6.5006 H   0  0  0  0  0
   -1.0782   18.8568    8.1213 H   0  0  0  0  0
    0.8009   19.1998    9.7043 H   0  0  0  0  0
    2.7417   17.6722    9.6821 H   0  0  0  0  0
    8.3175   14.0761    9.9684 H   0  0  0  0  0
    9.1732   13.0005    8.8922 H   0  0  0  0  0
    8.6123   16.5050    9.7942 H   0  0  0  0  0
    9.9134   18.3879    8.8760 H   0  0  0  0  0
   11.4143   18.0408    6.9313 H   0  0  0  0  0
   11.6122   15.7926    5.9084 H   0  0  0  0  0
   10.3221   13.8923    6.8090 H   0  0  0  0  0
    3.1688   10.6290    7.7242 H   0  0  0  0  0
    3.5636    9.3219    8.8286 H   0  0  0  0  0
    4.2625   11.1250   10.5364 H   0  0  0  0  0
    3.6472   12.3220    9.4041 H   0  0  0  0  0
    1.4528   10.6375    9.5073 H   0  0  0  0  0
    2.1681   10.2752   11.0675 H   0  0  0  0  0
    2.1124   12.6389   11.6026 H   0  0  0  0  0
    0.3242   13.9171    8.4562 H   0  0  0  0  0
    0.2326   15.0401   10.2320 H   0  0  0  0  0
    0.4093   14.1831   11.6571 H   0  0  0  0  0
    8.4058    7.0741    5.6030 H   0  0  0  0  0
    9.6916    9.1659    2.2987 H   0  0  0  0  0
    6.6607    9.3216    2.6699 H   0  0  0  0  0
    7.4715    8.1033    1.7222 H   0  0  0  0  0
    8.5830    8.7226   -0.4216 H   0  0  0  0  0
    8.6503   10.3402   -2.2891 H   0  0  0  0  0
    6.7160   13.2872    0.1726 H   0  0  0  0  0
    6.6272   11.6962    2.0338 H   0  0  0  0  0
    7.2276   13.5510   -1.9974 H   0  0  0  0  0
    8.3087   10.5840    4.5198 H   0  0  0  0  0
   11.9554   11.9846    3.4717 H   0  0  0  0  0
   13.0964   10.1571    2.7386 H   0  0  0  0  0
   11.7155    9.3646    2.0203 H   0  0  0  0  0
   11.9497    9.3327    3.7876 H   0  0  0  0  0
    9.8056   11.5502    1.6359 H   0  0  0  0  0
   12.0794   14.1039    0.0883 H   0  0  0  0  0
   11.8714   15.6839    1.9552 H   0  0  0  0  0
   13.3504   15.5032    3.9302 H   0  0  0  0  0
   13.8254   13.8792    3.4799 H   0  0  0  0  0
   12.1377   14.2114    3.9449 H   0  0  0  0  0
   14.4943   14.8564    1.2495 H   0  0  0  0  0
   13.5696   12.2688    1.8742 H   0  0  0  0  0
   13.7746   11.5003   -2.1174 H   0  0  0  0  0
   11.0793   12.7141   -1.3256 H   0  0  0  0  0
   11.5425   12.0460   -2.8834 H   0  0  0  0  0
   11.4043   10.9825   -1.4704 H   0  0  0  0  0
   12.9184   14.2791   -1.8753 H   0  0  0  0  0
   16.8834   13.8141   -2.6494 H   0  0  0  0  0
   15.9171   11.3176   -1.2864 H   0  0  0  0  0
   16.2939   12.8058   -0.3779 H   0  0  0  0  0
   17.5156   12.0077   -1.3813 H   0  0  0  0  0
   15.4376   11.4155   -3.6558 H   0  0  0  0  0
   17.3671   14.4313   -4.4599 H   0  0  0  0  0
   16.2864   15.8583   -5.9312 H   0  0  0  0  0
   15.0018   14.6355   -5.9167 H   0  0  0  0  0
   16.1154   15.3022   -8.2783 H   0  0  0  0  0
   15.8906   13.5819   -7.9134 H   0  0  0  0  0
   18.4482   15.2229   -7.6149 H   0  0  0  0  0
   18.2583   13.6097   -8.3468 H   0  0  0  0  0
   18.9398   13.0804   -3.7969 H   0  0  0  0  0
   21.7181   12.0389   -4.6040 H   0  0  0  0  0
   21.4277   13.7185   -4.2129 H   0  0  0  0  0
   21.1597   10.5522   -3.1198 H   0  0  0  0  0
   18.5002   11.0567   -5.3594 H   0  0  0  0  0
   18.7350   10.8761   -3.7712 H   0  0  0  0  0
   -0.2007    3.7891    3.8978 H   0  0  0  0  0
    0.9671    2.7689    2.3274 H   0  0  0  0  0
    3.3128    4.6930    2.3582 H   0  0  0  0  0
    1.8560    5.0246    1.4338 H   0  0  0  0  0
    1.2007    3.3985   -0.4372 H   0  0  0  0  0
    2.1487    2.0885   -2.2890 H   0  0  0  0  0
    5.9312    1.8999   -0.2506 H   0  0  0  0  0
    4.9963    3.2139    1.6177 H   0  0  0  0  0
    3.9885    1.0132   -3.0564 H   0  0  0  0  0
    3.6878    1.0643    3.8908 H   0  0  0  0  0
    1.4266    0.2707    4.5969 H   0  0  0  0  0
    1.0720    0.3655    1.5713 H   0  0  0  0  0
    0.1797   -0.7499    2.6205 H   0  0  0  0  0
   -0.0181    0.9822    2.8296 H   0  0  0  0  0
    4.1254   -2.2053    4.1073 H   0  0  0  0  0
    4.2544   -1.8915    6.3259 H   0  0  0  0  0
    2.3721    0.4855    6.4149 H   0  0  0  0  0
    4.0805    0.6516    6.0012 H   0  0  0  0  0
    3.0340   -0.6616    8.5549 H   0  0  0  0  0
    4.7246   -0.4316    8.1241 H   0  0  0  0  0
    2.6455    1.7699    8.6012 H   0  0  0  0  0
    4.2669    2.1073    8.0167 H   0  0  0  0  0
    3.5368    0.8237   10.5901 H   0  0  0  0  0
    6.2200    1.7909    8.7161 H   0  0  0  0  0
    6.5513    0.9545   11.8917 H   0  0  0  0  0
    5.0198    1.4793   12.2608 H   0  0  0  0  0
    1.1770   -3.9195    6.2160 H   0  0  0  0  0
    2.7406   -5.5323    5.8003 H   0  0  0  0  0
    5.1035   -3.6783    6.2507 H   0  0  0  0  0
    4.4132   -4.0371    4.6549 H   0  0  0  0  0
    5.5422   -6.0933    6.5958 H   0  0  0  0  0
    4.8335   -6.4400    5.0096 H   0  0  0  0  0
    6.5404   -4.9736    3.9219 H   0  0  0  0  0
    7.2817   -4.6711    5.4948 H   0  0  0  0  0
    7.7761   -7.1013    5.7573 H   0  0  0  0  0
    6.9625   -7.4544    4.2313 H   0  0  0  0  0
    8.5649   -6.0744    3.1183 H   0  0  0  0  0
    9.3107   -5.7121    4.5178 H   0  0  0  0  0
    2.5991   -5.7734    9.4270 H   0  0  0  0  0
    1.2039   -7.3330    8.8715 H   0  0  0  0  0
    0.8354   -6.1666    6.0685 H   0  0  0  0  0
   -0.0735   -5.6705    7.4836 H   0  0  0  0  0
   -0.0344   -8.4778    6.2419 H   0  0  0  0  0
   -2.0488   -8.8888    7.6860 H   0  0  0  0  0
   -1.7581   -7.3484    8.5114 H   0  0  0  0  0
   -0.5818   -8.6706    8.6347 H   0  0  0  0  0
   -1.1080   -6.7843    4.7866 H   0  0  0  0  0
   -2.1657   -6.2833    6.1178 H   0  0  0  0  0
   -2.3034   -7.9135    5.4348 H   0  0  0  0  0
    2.9378   -9.8214    7.4416 H   0  0  0  0  0
    4.2304    9.3704    1.1271 H   0  0  0  0  0
    2.9625   10.2705    0.3244 H   0  0  0  0  0
    1.7562    9.3534   -1.6581 H   0  0  0  0  0
    1.8878    7.8545   -3.6139 H   0  0  0  0  0
    3.5685    6.0298   -3.6803 H   0  0  0  0  0
    5.1346    5.7196   -1.7845 H   0  0  0  0  0
    5.0350    7.2156    0.1670 H   0  0  0  0  0
  1  2  1  0  0  0
  1165  1  0  0  0
  1166  1  0  0  0
  1167  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2168  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5169  1  0  0  0
  6158  1  0  0  0
  6  7  1  0  0  0
  6170  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9171  1  0  0  0
 10110  1  0  0  0
 10 11  1  0  0  0
 10172  1  0  0  0
 11 12  1  0  0  0
 11173  1  0  0  0
 11174  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14175  1  0  0  0
 14176  1  0  0  0
 15 60  1  0  0  0
 15 16  1  0  0  0
 15177  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18178  1  0  0  0
 19 53  1  0  0  0
 19 20  1  0  0  0
 19179  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22180  1  0  0  0
 23 46  1  0  0  0
 23 24  1  0  0  0
 23181  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26182  1  0  0  0
 27 39  1  0  0  0
 27 28  1  0  0  0
 27183  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30184  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 31185  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 34186  1  0  0  0
 35 36  1  0  0  0
 35187  1  0  0  0
 35188  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38189  1  0  0  0
 38190  1  0  0  0
 39 40  1  0  0  0
 39191  1  0  0  0
 39192  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41193  1  0  0  0
 42 43  2  0  0  0
 42194  1  0  0  0
 43 44  1  0  0  0
 43195  1  0  0  0
 44 45  2  0  0  0
 44196  1  0  0  0
 45197  1  0  0  0
 46 47  1  0  0  0
 46198  1  0  0  0
 46199  1  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 48200  1  0  0  0
 49 50  2  0  0  0
 49201  1  0  0  0
 50 51  1  0  0  0
 50202  1  0  0  0
 51 52  2  0  0  0
 51203  1  0  0  0
 52204  1  0  0  0
 53 54  1  0  0  0
 53205  1  0  0  0
 53206  1  0  0  0
 54 55  1  0  0  0
 54207  1  0  0  0
 54208  1  0  0  0
 55 56  1  0  0  0
 55209  1  0  0  0
 55210  1  0  0  0
 56 57  1  0  0  0
 56211  1  0  0  0
 57 59  1  0  0  0
 57 58  2  0  0  0
 58212  1  0  0  0
 59213  1  0  0  0
 59214  1  0  0  0
 60 61  1  0  0  0
 60215  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 72  1  0  0  0
 63 64  1  0  0  0
 63216  1  0  0  0
 64 65  1  0  0  0
 64217  1  0  0  0
 64218  1  0  0  0
 65 66  2  0  0  0
 65 70  1  0  0  0
 66 67  1  0  0  0
 66219  1  0  0  0
 67 68  2  0  0  0
 67220  1  0  0  0
 68 69  1  0  0  0
 68 71  1  0  0  0
 69 70  2  0  0  0
 69221  1  0  0  0
 70222  1  0  0  0
 71223  1  0  0  0
 72 73  1  0  0  0
 72224  1  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75 77  1  0  0  0
 75 76  1  0  0  0
 75225  1  0  0  0
 76226  1  0  0  0
 76227  1  0  0  0
 76228  1  0  0  0
 77 78  1  0  0  0
 77229  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80 84  1  0  0  0
 80 81  1  0  0  0
 80230  1  0  0  0
 81 83  1  0  0  0
 81 82  1  0  0  0
 81231  1  0  0  0
 82232  1  0  0  0
 82233  1  0  0  0
 82234  1  0  0  0
 83235  1  0  0  0
 84 85  1  0  0  0
 84236  1  0  0  0
 85 87  1  0  0  0
 85 86  2  0  0  0
 87 89  1  0  0  0
 87 88  1  0  0  0
 87237  1  0  0  0
 88238  1  0  0  0
 88239  1  0  0  0
 88240  1  0  0  0
 89 90  1  0  0  0
 89241  1  0  0  0
 90 92  1  0  0  0
 90 91  2  0  0  0
 92 94  1  0  0  0
 92 93  1  0  0  0
 92242  1  0  0  0
 93243  1  0  0  0
 93244  1  0  0  0
 93245  1  0  0  0
 94 95  1  0  0  0
 94246  1  0  0  0
 95 97  1  0  0  0
 95 96  2  0  0  0
 97101  1  0  0  0
 97 98  1  0  0  0
 97247  1  0  0  0
 98 99  1  0  0  0
 98248  1  0  0  0
 98249  1  0  0  0
 99100  1  0  0  0
 99250  1  0  0  0
 99251  1  0  0  0
100101  1  0  0  0
100252  1  0  0  0
100253  1  0  0  0
101102  1  0  0  0
102104  1  0  0  0
102103  2  0  0  0
104109  1  0  0  0
104105  1  0  0  0
104254  1  0  0  0
105106  1  0  0  0
105255  1  0  0  0
105256  1  0  0  0
106108  1  0  0  0
106107  2  0  0  0
108257  1  0  0  0
109258  1  0  0  0
109259  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112113  1  0  0  0
112260  1  0  0  0
113122  1  0  0  0
113114  1  0  0  0
113261  1  0  0  0
114115  1  0  0  0
114262  1  0  0  0
114263  1  0  0  0
115116  2  0  0  0
115120  1  0  0  0
116117  1  0  0  0
116264  1  0  0  0
117118  2  0  0  0
117265  1  0  0  0
118119  1  0  0  0
118121  1  0  0  0
119120  2  0  0  0
119266  1  0  0  0
120267  1  0  0  0
121268  1  0  0  0
122124  1  0  0  0
122123  2  0  0  0
124125  1  0  0  0
124269  1  0  0  0
125127  1  0  0  0
125126  1  0  0  0
125270  1  0  0  0
126271  1  0  0  0
126272  1  0  0  0
126273  1  0  0  0
127129  1  0  0  0
127128  2  0  0  0
129130  1  0  0  0
129274  1  0  0  0
130138  1  0  0  0
130131  1  0  0  0
130275  1  0  0  0
131132  1  0  0  0
131276  1  0  0  0
131277  1  0  0  0
132133  1  0  0  0
132278  1  0  0  0
132279  1  0  0  0
133134  1  0  0  0
133280  1  0  0  0
133281  1  0  0  0
134135  1  0  0  0
134282  1  0  0  0
135137  1  0  0  0
135136  2  0  0  0
136283  1  0  0  0
137284  1  0  0  0
137285  1  0  0  0
138140  1  0  0  0
138139  2  0  0  0
140141  1  0  0  0
140286  1  0  0  0
141147  1  0  0  0
141142  1  0  0  0
141287  1  0  0  0
142143  1  0  0  0
142288  1  0  0  0
142289  1  0  0  0
143144  1  0  0  0
143290  1  0  0  0
143291  1  0  0  0
144145  1  0  0  0
144292  1  0  0  0
144293  1  0  0  0
145146  1  0  0  0
145294  1  0  0  0
145295  1  0  0  0
146296  1  0  0  0
146297  1  0  0  0
147149  1  0  0  0
147148  2  0  0  0
149150  1  0  0  0
149298  1  0  0  0
150155  1  0  0  0
150151  1  0  0  0
150299  1  0  0  0
151152  1  0  0  0
151300  1  0  0  0
151301  1  0  0  0
152154  1  0  0  0
152153  1  0  0  0
152302  1  0  0  0
153303  1  0  0  0
153304  1  0  0  0
153305  1  0  0  0
154306  1  0  0  0
154307  1  0  0  0
154308  1  0  0  0
155157  1  0  0  0
155156  2  0  0  0
157309  1  0  0  0
158159  1  0  0  0
158310  1  0  0  0
158311  1  0  0  0
159160  2  0  0  0
159164  1  0  0  0
160161  1  0  0  0
160312  1  0  0  0
161162  2  0  0  0
161313  1  0  0  0
162163  1  0  0  0
162314  1  0  0  0
163164  2  0  0  0
163315  1  0  0  0
164316  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2304248

>  <PubChem CID>
71717865

>  <Formula>
C107H152N28O27S2

>  <Molecular Weight>
2326.682000

>  <IUPAC Name>


>  <XlogP>
-6.4

>  <Hydrogen Bond Donors>
32

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCNC(=N)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C5CCCN5C(=O)C(CC(=O)O)N)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)CC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CCCNC(=N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)CC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C107H152N28O27S2/c1-55(2)45-79(105(161)162)131-93(149)70(29-18-19-41-108)123-91(147)71(30-20-42-115-106(111)112)122-87(143)57(4)118-94(150)73(49-65-33-37-67(137)38-34-65)129-101(157)81-54-164-163-53-80(132-99(155)75(50-66-35-39-68(138)40-36-66)126-89(145)59(6)121-103(159)85(61(8)136)134-90(146)60(7)117-86(142)56(3)120-102(158)82-32-22-44-135(82)104(160)69(109)51-84(140)141)100(156)124-72(31-21-43-116-107(113)114)92(148)127-76(47-63-25-14-10-15-26-63)96(152)128-77(48-64-27-16-11-17-28-64)97(153)130-78(52-83(110)139)95(151)119-58(5)88(144)125-74(98(154)133-81)46-62-23-12-9-13-24-62/h9-17,23-28,33-40,55-61,69-82,85,136-138H,18-22,29-32,41-54,108-109H2,1-8H3,(H2,110,139)(H,117,142)(H,118,150)(H,119,151)(H,120,158)(H,121,159)(H,122,143)(H,123,147)(H,124,156)(H,125,144)(H,126,145)(H,127,148)(H,128,152)(H,129,157)(H,130,153)(H,131,149)(H,132,155)(H,133,154)(H,134,146)(H,140,141)(H,161,162)(H4,111,112,115)(H4,113,114,116)/t56-,57-,58-,59-,60-,61+,69-,70-,71-,72+,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,85-/m0/s1

>  <InChI Key>
CELKUTCQMPOERU-CFQMNPQXSA-N

