
 CHEMBL230108

311312  0  0  0  0  0  0  0  0999 V2000
   -8.8563   16.7832   -2.4103 C   0  0  0  0  0
   -8.6542   15.7263   -1.3181 C   0  0  0  0  0
   -9.0529   14.3546   -1.8823 C   0  0  0  0  0
   -7.1944   15.7114   -0.8028 C   0  0  0  0  0
   -6.7126   17.1039   -0.3330 C   0  0  0  0  0
   -5.9727   17.7788   -1.0556 O   0  0  0  0  0
   -7.1393   17.6679    0.8284 N   0  0  0  0  0
   -7.9148   17.0878    1.9129 C   0  0  0  0  0
   -7.0285   16.3628    2.9323 C   0  0  0  0  0
   -5.8025   16.5112    2.9489 O   0  0  0  0  0
   -7.5754   15.5539    3.8824 N   0  0  0  0  0
   -8.9559   15.0739    4.1094 C   0  0  0  0  0
  -10.0160   16.2014    4.2452 C   0  0  0  0  0
  -11.2858   16.0355    3.4174 C   0  0  0  0  0
  -10.4002   16.3560    5.6208 O   0  0  0  0  0
   -9.2953   13.9774    3.0782 C   0  0  0  0  0
   -9.1356   14.1646    1.8655 O   0  0  0  0  0
   -9.8101   12.7700    3.4277 N   0  0  0  0  0
   -9.9085   12.0422    4.7004 C   0  0  0  0  0
   -8.5696   11.8407    5.3999 C   0  0  0  0  0
  -10.9709   12.6208    5.6526 C   0  0  0  0  0
  -11.0575   13.8351    5.8599 O   0  0  0  0  0
  -11.8139   11.8245    6.3621 N   0  0  0  0  0
  -12.2541   10.4379    6.1470 C   0  0  0  0  0
  -12.8481   10.2081    4.7471 C   0  0  0  0  0
  -13.7057    8.9402    4.7193 C   0  0  0  0  0
  -14.3761    8.6267    3.0533 S   0  0  0  0  0
  -12.9173    7.8805    2.2834 C   0  0  0  0  0
  -11.1335    9.4389    6.4950 C   0  0  0  0  0
  -10.3491    9.0327    5.6316 O   0  0  0  0  0
  -10.8945    9.0441    7.7766 N   0  0  0  0  0
  -11.7398    9.0938    8.9820 C   0  0  0  0  0
  -12.1191   10.5116    9.4291 C   0  0  0  0  0
  -12.4845   10.5492   10.9189 C   0  0  0  0  0
  -12.8335   11.9671   11.3753 C   0  0  0  0  0
  -13.1819   11.9958   12.8629 C   0  0  0  0  0
  -13.5051   13.3555   13.2785 N   0  0  0  0  0
  -12.9493    8.1799    8.7156 C   0  0  0  0  0
  -13.9414    8.5943    8.1061 O   0  0  0  0  0
  -12.9159    6.8425    8.9560 N   0  0  0  0  0
  -12.0702    6.0155    9.8327 C   0  0  0  0  0
  -10.5861    6.0192    9.4378 C   0  0  0  0  0
   -9.8441    4.7958    9.9876 C   0  0  0  0  0
   -8.3798    4.7795    9.5448 C   0  0  0  0  0
   -7.6526    3.5570   10.1032 C   0  0  0  0  0
   -6.2615    3.5560    9.6679 N   0  0  0  0  0
  -12.3340    6.4435   11.2897 C   0  0  0  0  0
  -11.7263    7.3978   11.7870 O   0  0  0  0  0
  -13.3489    5.9073   12.0249 N   0  0  0  0  0
  -14.1289    4.6557   11.8928 C   0  0  0  0  0
  -14.9753    4.5158   10.6040 C   0  0  0  0  0
  -14.7427    3.2674    9.7596 C   0  0  0  0  0
  -16.3759    4.5921   10.9114 O   0  0  0  0  0
  -13.1898    3.4801   12.2151 C   0  0  0  0  0
  -12.1002    3.3640   11.6426 O   0  0  0  0  0
  -13.4905    2.5198   13.1286 N   0  0  0  0  0
  -14.6868    2.2510   13.9454 C   0  0  0  0  0
  -15.2056    3.4163   14.8031 C   0  0  0  0  0
  -14.1445    4.2590   15.2532 O   0  0  0  0  0
  -15.7609    1.6972   13.0057 C   0  0  0  0  0
  -16.5525    2.4506   12.4300 O   0  0  0  0  0
  -15.7728    0.3891   12.6166 N   0  0  0  0  0
  -15.2922   -0.8158   13.3206 C   0  0  0  0  0
  -13.7747   -0.8829   13.5414 C   0  0  0  0  0
  -13.2949   -2.3020   13.7482 C   0  0  0  0  0
  -12.9110   -3.0872   12.6526 C   0  0  0  0  0
  -12.4877   -4.4033   12.8414 C   0  0  0  0  0
  -12.4468   -4.9468   14.1238 C   0  0  0  0  0
  -12.8307   -4.1756   15.2191 C   0  0  0  0  0
  -13.2550   -2.8592   15.0337 C   0  0  0  0  0
  -16.1108   -0.8771   14.6173 C   0  0  0  0  0
  -15.7323   -0.2898   15.6373 O   0  0  0  0  0
  -17.3718   -1.3909   14.6414 N   0  0  0  0  0
  -18.0668   -2.3347   13.7533 C   0  0  0  0  0
  -18.2587   -1.8668   12.3075 C   0  0  0  0  0
  -19.3385   -2.6882   11.5973 C   0  0  0  0  0
  -19.3606   -2.3642   10.1242 C   0  0  0  0  0
  -20.1333   -1.5577    9.6235 O   0  0  0  0  0
  -18.4054   -2.9917    9.3817 N   0  0  0  0  0
  -17.3462   -3.6904   13.8531 C   0  0  0  0  0
  -16.4952   -4.0159   13.0204 O   0  0  0  0  0
  -17.5402   -4.5257   14.9149 N   0  0  0  0  0
  -18.7016   -4.6723   15.8108 C   0  0  0  0  0
  -18.9727   -3.4507   16.6991 C   0  0  0  0  0
  -19.8095   -3.7991   17.9367 C   0  0  0  0  0
  -20.1600   -2.5332   18.7209 C   0  0  0  0  0
  -20.8690   -2.8647   19.9417 N   0  0  0  0  0
  -20.2626   -3.0963   21.1265 C   0  0  0  0  0
  -19.0337   -3.3646   21.3611 N   0  0  0  0  0
  -21.1318   -3.0240   22.1513 N   0  0  0  0  0
  -19.8914   -5.0643   14.9149 C   0  0  0  0  0
  -20.6568   -4.2073   14.4609 O   0  0  0  0  0
  -20.0454   -6.3312   14.4380 N   0  0  0  0  0
  -19.6251   -7.6238   14.9956 C   0  0  0  0  0
  -18.1224   -7.8378   15.1100 C   0  0  0  0  0
  -20.3663   -7.7983   16.3291 C   0  0  0  0  0
  -19.9086   -7.3291   17.3765 O   0  0  0  0  0
  -21.6272   -8.3085   16.3927 N   0  0  0  0  0
  -22.4380   -9.0785   15.4357 C   0  0  0  0  0
  -22.7110   -8.3621   14.1057 C   0  0  0  0  0
  -23.8841   -8.9872   13.3399 C   0  0  0  0  0
  -24.1204   -8.2664   12.0099 C   0  0  0  0  0
  -25.2687   -8.9025   11.2285 C   0  0  0  0  0
  -25.4659   -8.1989    9.9678 N   0  0  0  0  0
  -21.7788  -10.4590   15.2549 C   0  0  0  0  0
  -20.8616  -10.6250   14.4454 O   0  0  0  0  0
  -22.0765  -11.5081   16.0689 N   0  0  0  0  0
  -23.1165  -11.7199   17.0888 C   0  0  0  0  0
  -23.1366  -10.7007   18.2316 C   0  0  0  0  0
  -23.6582  -11.2986   19.4164 O   0  0  0  0  0
  -24.4843  -11.8300   16.4206 C   0  0  0  0  0
  -25.0589  -10.9466   15.8019 O   0  0  0  0  0
  -24.9987  -13.0749   16.4633 O   0  0  0  0  0
   -6.9913   14.7139    0.2506 N   0  0  0  0  0
   -5.8088   14.1326    0.6122 C   0  0  0  0  0
   -5.8203   13.1387    1.3487 O   0  0  0  0  0
   -4.4950   14.7821    0.1538 C   0  0  0  0  0
   -3.4333   13.7930    0.2149 N   0  0  0  0  0
   -3.2196   12.9628   -0.8606 C   0  0  0  0  0
   -3.8110   13.0813   -1.9334 O   0  0  0  0  0
   -2.2186   11.8227   -0.6091 C   0  0  0  0  0
   -2.9769   10.6215   -0.0556 C   0  0  0  0  0
   -2.8639   10.6393    1.4454 C   0  0  0  0  0
   -1.8927   10.1812    2.0374 O   0  0  0  0  0
   -3.8450   11.2998    2.1154 N   0  0  0  0  0
   -1.6062   11.5252   -1.9106 N   0  0  0  0  0
   -0.3991   11.9713   -2.3704 C   0  0  0  0  0
   -0.3404   12.3162   -3.5550 O   0  0  0  0  0
    0.9132   11.7789   -1.5650 C   0  0  0  0  0
    0.9331   12.2792   -0.1224 C   0  0  0  0  0
    2.3569   12.5226    0.3879 C   0  0  0  0  0
    2.3499   13.0201    1.8337 C   0  0  0  0  0
    3.6873   13.3985    2.2293 N   0  0  0  0  0
    4.2637   14.5977    2.0102 C   0  0  0  0  0
    3.8221   15.5871    1.3281 N   0  0  0  0  0
    5.4690   14.6835    2.6025 N   0  0  0  0  0
    1.2161   10.3486   -1.6425 N   0  0  0  0  0
    1.8859    9.6850   -2.6303 C   0  0  0  0  0
    1.5335    8.5245   -2.8651 O   0  0  0  0  0
    3.0380   10.3223   -3.4372 C   0  0  0  0  0
    2.5421   11.2573   -4.5494 C   0  0  0  0  0
    3.6326   11.5758   -5.5502 C   0  0  0  0  0
    3.9675   10.6582   -6.5552 C   0  0  0  0  0
    4.9971   10.9412   -7.4539 C   0  0  0  0  0
    5.6966   12.1430   -7.3606 C   0  0  0  0  0
    5.3685   13.0635   -6.3678 C   0  0  0  0  0
    4.3433   12.7811   -5.4647 C   0  0  0  0  0
    3.9977   10.9656   -2.5323 N   0  0  0  0  0
    5.1094   10.4623   -1.9233 C   0  0  0  0  0
    5.6093   11.1473   -1.0253 O   0  0  0  0  0
    5.7677    9.1408   -2.3662 C   0  0  0  0  0
    4.8839    7.9108   -2.1181 C   0  0  0  0  0
    5.6851    6.7344   -1.9777 O   0  0  0  0  0
    6.2668    9.2526   -3.7608 N   0  0  0  0  0
   -8.7029   17.7942   -2.0204 H   0  0  0  0  0
   -9.8764   16.7418   -2.8075 H   0  0  0  0  0
   -8.1633   16.6288   -3.2445 H   0  0  0  0  0
   -9.3426   15.9593   -0.4987 H   0  0  0  0  0
   -8.3879   14.0543   -2.6995 H   0  0  0  0  0
  -10.0764   14.3777   -2.2719 H   0  0  0  0  0
   -9.0174   13.5767   -1.1135 H   0  0  0  0  0
   -6.5429   15.4216   -1.6370 H   0  0  0  0  0
   -6.6478   18.5297    1.0359 H   0  0  0  0  0
   -8.6835   16.4387    1.5097 H   0  0  0  0  0
   -8.3883   17.9347    2.4158 H   0  0  0  0  0
   -6.8606   15.1366    4.4667 H   0  0  0  0  0
   -8.8666   14.5967    5.0854 H   0  0  0  0  0
   -9.5758   17.1663    3.9912 H   0  0  0  0  0
  -11.8195   15.1151    3.6737 H   0  0  0  0  0
  -11.0719   16.0351    2.3449 H   0  0  0  0  0
  -11.9798   16.8580    3.6242 H   0  0  0  0  0
  -10.8158   15.5082    5.8989 H   0  0  0  0  0
   -9.9455   12.1944    2.6038 H   0  0  0  0  0
  -10.2416   11.0588    4.3786 H   0  0  0  0  0
   -8.1431   12.7743    5.7727 H   0  0  0  0  0
   -7.8397   11.3916    4.7179 H   0  0  0  0  0
   -8.6784   11.1800    6.2662 H   0  0  0  0  0
  -12.4411   12.3837    6.9306 H   0  0  0  0  0
  -13.0743   10.3143    6.8486 H   0  0  0  0  0
  -12.0598   10.1389    3.9933 H   0  0  0  0  0
  -13.4706   11.0706    4.4746 H   0  0  0  0  0
  -14.5607    9.0602    5.3930 H   0  0  0  0  0
  -13.1467    8.0609    5.0543 H   0  0  0  0  0
  -13.1716    7.5705    1.2663 H   0  0  0  0  0
  -12.5998    6.9975    2.8440 H   0  0  0  0  0
  -12.0961    8.5987    2.2281 H   0  0  0  0  0
  -10.1162    8.3969    7.8204 H   0  0  0  0  0
  -11.1209    8.6695    9.7693 H   0  0  0  0  0
  -12.9689   10.9035    8.8636 H   0  0  0  0  0
  -11.2730   11.1883    9.2564 H   0  0  0  0  0
  -11.6401   10.1789   11.5127 H   0  0  0  0  0
  -13.3342    9.8823   11.1084 H   0  0  0  0  0
  -13.6802   12.3433   10.7875 H   0  0  0  0  0
  -11.9830   12.6324   11.1794 H   0  0  0  0  0
  -12.3403   11.6245   13.4581 H   0  0  0  0  0
  -14.0422   11.3474   13.0605 H   0  0  0  0  0
  -12.6941   13.9580   13.1432 H   0  0  0  0  0
  -13.7006   13.3638   14.2789 H   0  0  0  0  0
  -13.7778    6.4176    8.6372 H   0  0  0  0  0
  -12.4395    5.0005    9.6883 H   0  0  0  0  0
  -10.0710    6.9121    9.8013 H   0  0  0  0  0
  -10.5019    6.0193    8.3439 H   0  0  0  0  0
  -10.3353    3.8802    9.6371 H   0  0  0  0  0
   -9.8915    4.7989   11.0828 H   0  0  0  0  0
   -7.8831    5.6961    9.8870 H   0  0  0  0  0
   -8.3304    4.7748    8.4486 H   0  0  0  0  0
   -8.1402    2.6364    9.7640 H   0  0  0  0  0
   -7.6848    3.5675   11.1980 H   0  0  0  0  0
   -6.2178    3.4948    8.6515 H   0  0  0  0  0
   -5.7969    2.7211   10.0232 H   0  0  0  0  0
  -13.3730    6.3137   12.9547 H   0  0  0  0  0
  -14.8352    4.7574   12.7121 H   0  0  0  0  0
  -14.8161    5.3866    9.9730 H   0  0  0  0  0
  -14.9790    2.3531   10.3100 H   0  0  0  0  0
  -13.7140    3.1981    9.3983 H   0  0  0  0  0
  -15.4070    3.2765    8.8878 H   0  0  0  0  0
  -16.6292    3.7806   11.4050 H   0  0  0  0  0
  -12.7370    1.8470   13.2045 H   0  0  0  0  0
  -14.3699    1.4896   14.6534 H   0  0  0  0  0
  -15.7319    3.0253   15.6819 H   0  0  0  0  0
  -15.9340    4.0420   14.2806 H   0  0  0  0  0
  -13.5448    3.7170   15.7962 H   0  0  0  0  0
  -16.5208    0.2277   11.9514 H   0  0  0  0  0
  -15.5619   -1.6521   12.6774 H   0  0  0  0  0
  -13.4428   -0.2963   14.4026 H   0  0  0  0  0
  -13.2533   -0.4633   12.6714 H   0  0  0  0  0
  -12.9408   -2.6829   11.6433 H   0  0  0  0  0
  -12.1916   -5.0062   11.9868 H   0  0  0  0  0
  -12.1150   -5.9715   14.2686 H   0  0  0  0  0
  -12.7968   -4.5995   16.2195 H   0  0  0  0  0
  -13.5500   -2.2725   15.9017 H   0  0  0  0  0
  -17.7777   -1.2813   15.5619 H   0  0  0  0  0
  -19.0667   -2.4207   14.1719 H   0  0  0  0  0
  -17.3344   -1.9384   11.7296 H   0  0  0  0  0
  -18.5555   -0.8106   12.2948 H   0  0  0  0  0
  -20.3288   -2.4779   12.0164 H   0  0  0  0  0
  -19.1626   -3.7640   11.7134 H   0  0  0  0  0
  -17.8297   -3.7398    9.7455 H   0  0  0  0  0
  -18.4126   -2.8318    8.3821 H   0  0  0  0  0
  -16.9523   -5.3468   14.8268 H   0  0  0  0  0
  -18.4527   -5.4965   16.4770 H   0  0  0  0  0
  -19.5027   -2.6654   16.1548 H   0  0  0  0  0
  -18.0184   -3.0275   17.0365 H   0  0  0  0  0
  -19.2526   -4.4999   18.5698 H   0  0  0  0  0
  -20.7338   -4.3089   17.6381 H   0  0  0  0  0
  -20.8078   -1.8989   18.1039 H   0  0  0  0  0
  -19.2637   -1.9415   18.9418 H   0  0  0  0  0
  -21.7113   -2.3109   20.0639 H   0  0  0  0  0
  -18.5154   -3.3967   20.4842 H   0  0  0  0  0
  -21.9596   -3.5858   22.0017 H   0  0  0  0  0
  -20.6610   -3.3141   23.0040 H   0  0  0  0  0
  -20.8477   -6.3730   13.8211 H   0  0  0  0  0
  -19.9684   -8.3688   14.2814 H   0  0  0  0  0
  -17.6653   -7.3144   15.9513 H   0  0  0  0  0
  -17.6112   -7.5343   14.1907 H   0  0  0  0  0
  -17.9145   -8.9017   15.2734 H   0  0  0  0  0
  -21.9794   -8.2583   17.3402 H   0  0  0  0  0
  -23.3997   -9.1954   15.9336 H   0  0  0  0  0
  -21.8395   -8.3905   13.4471 H   0  0  0  0  0
  -22.9381   -7.3068   14.3007 H   0  0  0  0  0
  -24.7935   -8.9320   13.9492 H   0  0  0  0  0
  -23.6808  -10.0477   13.1492 H   0  0  0  0  0
  -23.2027   -8.2983   11.4085 H   0  0  0  0  0
  -24.3414   -7.2091   12.2039 H   0  0  0  0  0
  -26.1934   -8.8687   11.8146 H   0  0  0  0  0
  -25.0437   -9.9537   11.0189 H   0  0  0  0  0
  -25.7204   -7.2282   10.1482 H   0  0  0  0  0
  -26.2543   -8.6098    9.4687 H   0  0  0  0  0
  -21.5440  -12.3340   15.8163 H   0  0  0  0  0
  -22.8869  -12.7038   17.5189 H   0  0  0  0  0
  -23.7545   -9.8277   18.0053 H   0  0  0  0  0
  -22.1195  -10.3662   18.4611 H   0  0  0  0  0
  -23.5793  -10.6465   20.1364 H   0  0  0  0  0
  -25.8358  -13.0234   15.9555 H   0  0  0  0  0
   -7.8165   14.2786    0.6671 H   0  0  0  0  0
   -4.2387   15.5873    0.8468 H   0  0  0  0  0
   -4.5614   15.1747   -0.8614 H   0  0  0  0  0
   -3.1709   13.4782    1.1430 H   0  0  0  0  0
   -1.4757   12.1964    0.0872 H   0  0  0  0  0
   -2.5395    9.6764   -0.3999 H   0  0  0  0  0
   -4.0325   10.6126   -0.3515 H   0  0  0  0  0
   -4.6942   11.6812    1.6907 H   0  0  0  0  0
   -3.8148   11.2977    3.1275 H   0  0  0  0  0
   -2.2867   11.6306   -2.6647 H   0  0  0  0  0
    1.6672   12.3449   -2.1147 H   0  0  0  0  0
    0.4510   11.5541    0.5436 H   0  0  0  0  0
    0.3865   13.2277   -0.0582 H   0  0  0  0  0
    2.8538   13.2547   -0.2603 H   0  0  0  0  0
    2.9431   11.5978    0.3269 H   0  0  0  0  0
    1.9965   12.2171    2.4910 H   0  0  0  0  0
    1.6578   13.8600    1.9637 H   0  0  0  0  0
    4.0214   12.9406    3.0704 H   0  0  0  0  0
    2.9077   15.3561    0.9442 H   0  0  0  0  0
    6.0544   13.8847    2.3889 H   0  0  0  0  0
    5.9256   15.5380    2.2973 H   0  0  0  0  0
    0.4919    9.7476   -1.2603 H   0  0  0  0  0
    3.5421    9.4814   -3.9165 H   0  0  0  0  0
    2.1675   12.2015   -4.1455 H   0  0  0  0  0
    1.6975   10.8004   -5.0810 H   0  0  0  0  0
    3.4308    9.7160   -6.6453 H   0  0  0  0  0
    5.2535   10.2238   -8.2293 H   0  0  0  0  0
    6.4956   12.3636   -8.0636 H   0  0  0  0  0
    5.9108   14.0031   -6.2966 H   0  0  0  0  0
    4.1037   13.5112   -4.6946 H   0  0  0  0  0
    3.7287   11.8467   -2.1160 H   0  0  0  0  0
    6.6633    9.0239   -1.7412 H   0  0  0  0  0
    4.1782    7.7373   -2.9339 H   0  0  0  0  0
    4.3100    8.0241   -1.1925 H   0  0  0  0  0
    5.2434    6.0317   -2.4850 H   0  0  0  0  0
    5.5664    9.6983   -4.3515 H   0  0  0  0  0
    7.0473    9.9119   -3.7575 H   0  0  0  0  0
  1  2  1  0  0  0
  1155  1  0  0  0
  1156  1  0  0  0
  1157  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2158  1  0  0  0
  3159  1  0  0  0
  3160  1  0  0  0
  3161  1  0  0  0
  4114  1  0  0  0
  4  5  1  0  0  0
  4162  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  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 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11166  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12167  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13168  1  0  0  0
 14169  1  0  0  0
 14170  1  0  0  0
 14171  1  0  0  0
 15172  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18173  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19174  1  0  0  0
 20175  1  0  0  0
 20176  1  0  0  0
 20177  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23178  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24179  1  0  0  0
 25 26  1  0  0  0
 25180  1  0  0  0
 25181  1  0  0  0
 26 27  1  0  0  0
 26182  1  0  0  0
 26183  1  0  0  0
 27 28  1  0  0  0
 28184  1  0  0  0
 28185  1  0  0  0
 28186  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31187  1  0  0  0
 32 38  1  0  0  0
 32 33  1  0  0  0
 32188  1  0  0  0
 33 34  1  0  0  0
 33189  1  0  0  0
 33190  1  0  0  0
 34 35  1  0  0  0
 34191  1  0  0  0
 34192  1  0  0  0
 35 36  1  0  0  0
 35193  1  0  0  0
 35194  1  0  0  0
 36 37  1  0  0  0
 36195  1  0  0  0
 36196  1  0  0  0
 37197  1  0  0  0
 37198  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40199  1  0  0  0
 41 47  1  0  0  0
 41 42  1  0  0  0
 41200  1  0  0  0
 42 43  1  0  0  0
 42201  1  0  0  0
 42202  1  0  0  0
 43 44  1  0  0  0
 43203  1  0  0  0
 43204  1  0  0  0
 44 45  1  0  0  0
 44205  1  0  0  0
 44206  1  0  0  0
 45 46  1  0  0  0
 45207  1  0  0  0
 45208  1  0  0  0
 46209  1  0  0  0
 46210  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 50  1  0  0  0
 49211  1  0  0  0
 50 54  1  0  0  0
 50 51  1  0  0  0
 50212  1  0  0  0
 51 53  1  0  0  0
 51 52  1  0  0  0
 51213  1  0  0  0
 52214  1  0  0  0
 52215  1  0  0  0
 52216  1  0  0  0
 53217  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 57  1  0  0  0
 56218  1  0  0  0
 57 60  1  0  0  0
 57 58  1  0  0  0
 57219  1  0  0  0
 58 59  1  0  0  0
 58220  1  0  0  0
 58221  1  0  0  0
 59222  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 63  1  0  0  0
 62223  1  0  0  0
 63 71  1  0  0  0
 63 64  1  0  0  0
 63224  1  0  0  0
 64 65  1  0  0  0
 64225  1  0  0  0
 64226  1  0  0  0
 65 66  2  0  0  0
 65 70  1  0  0  0
 66 67  1  0  0  0
 66227  1  0  0  0
 67 68  2  0  0  0
 67228  1  0  0  0
 68 69  1  0  0  0
 68229  1  0  0  0
 69 70  2  0  0  0
 69230  1  0  0  0
 70231  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 74  1  0  0  0
 73232  1  0  0  0
 74 80  1  0  0  0
 74 75  1  0  0  0
 74233  1  0  0  0
 75 76  1  0  0  0
 75234  1  0  0  0
 75235  1  0  0  0
 76 77  1  0  0  0
 76236  1  0  0  0
 76237  1  0  0  0
 77 79  1  0  0  0
 77 78  2  0  0  0
 79238  1  0  0  0
 79239  1  0  0  0
 80 82  1  0  0  0
 80 81  2  0  0  0
 82 83  1  0  0  0
 82240  1  0  0  0
 83 91  1  0  0  0
 83 84  1  0  0  0
 83241  1  0  0  0
 84 85  1  0  0  0
 84242  1  0  0  0
 84243  1  0  0  0
 85 86  1  0  0  0
 85244  1  0  0  0
 85245  1  0  0  0
 86 87  1  0  0  0
 86246  1  0  0  0
 86247  1  0  0  0
 87 88  1  0  0  0
 87248  1  0  0  0
 88 90  1  0  0  0
 88 89  2  0  0  0
 89249  1  0  0  0
 90250  1  0  0  0
 90251  1  0  0  0
 91 93  1  0  0  0
 91 92  2  0  0  0
 93 94  1  0  0  0
 93252  1  0  0  0
 94 96  1  0  0  0
 94 95  1  0  0  0
 94253  1  0  0  0
 95254  1  0  0  0
 95255  1  0  0  0
 95256  1  0  0  0
 96 98  1  0  0  0
 96 97  2  0  0  0
 98 99  1  0  0  0
 98257  1  0  0  0
 99105  1  0  0  0
 99100  1  0  0  0
 99258  1  0  0  0
100101  1  0  0  0
100259  1  0  0  0
100260  1  0  0  0
101102  1  0  0  0
101261  1  0  0  0
101262  1  0  0  0
102103  1  0  0  0
102263  1  0  0  0
102264  1  0  0  0
103104  1  0  0  0
103265  1  0  0  0
103266  1  0  0  0
104267  1  0  0  0
104268  1  0  0  0
105107  1  0  0  0
105106  2  0  0  0
107108  1  0  0  0
107269  1  0  0  0
108111  1  0  0  0
108109  1  0  0  0
108270  1  0  0  0
109110  1  0  0  0
109271  1  0  0  0
109272  1  0  0  0
110273  1  0  0  0
111113  1  0  0  0
111112  2  0  0  0
113274  1  0  0  0
114115  1  0  0  0
114275  1  0  0  0
115117  1  0  0  0
115116  2  0  0  0
117118  1  0  0  0
117276  1  0  0  0
117277  1  0  0  0
118119  1  0  0  0
118278  1  0  0  0
119121  1  0  0  0
119120  2  0  0  0
121126  1  0  0  0
121122  1  0  0  0
121279  1  0  0  0
122123  1  0  0  0
122280  1  0  0  0
122281  1  0  0  0
123125  1  0  0  0
123124  2  0  0  0
125282  1  0  0  0
125283  1  0  0  0
126127  1  0  0  0
126284  1  0  0  0
127129  1  0  0  0
127128  2  0  0  0
129137  1  0  0  0
129130  1  0  0  0
129285  1  0  0  0
130131  1  0  0  0
130286  1  0  0  0
130287  1  0  0  0
131132  1  0  0  0
131288  1  0  0  0
131289  1  0  0  0
132133  1  0  0  0
132290  1  0  0  0
132291  1  0  0  0
133134  1  0  0  0
133292  1  0  0  0
134136  1  0  0  0
134135  2  0  0  0
135293  1  0  0  0
136294  1  0  0  0
136295  1  0  0  0
137138  1  0  0  0
137296  1  0  0  0
138140  1  0  0  0
138139  2  0  0  0
140148  1  0  0  0
140141  1  0  0  0
140297  1  0  0  0
141142  1  0  0  0
141298  1  0  0  0
141299  1  0  0  0
142143  2  0  0  0
142147  1  0  0  0
143144  1  0  0  0
143300  1  0  0  0
144145  2  0  0  0
144301  1  0  0  0
145146  1  0  0  0
145302  1  0  0  0
146147  2  0  0  0
146303  1  0  0  0
147304  1  0  0  0
148149  1  0  0  0
148305  1  0  0  0
149151  1  0  0  0
149150  2  0  0  0
151154  1  0  0  0
151152  1  0  0  0
151306  1  0  0  0
152153  1  0  0  0
152307  1  0  0  0
152308  1  0  0  0
153309  1  0  0  0
154310  1  0  0  0
154311  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL230108

>  <PubChem CID>
44427707

>  <Formula>
C94H157N31O28S

>  <Molecular Weight>
2201.539000

>  <IUPAC Name>


>  <XlogP>
-13.2

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C94H157N31O28S/c1-48(2)72(123-70(133)43-107-78(138)65(42-69(100)132)120-81(141)60(30-21-38-106-94(103)104)116-86(146)63(118-77(137)55(98)45-126)40-53-22-10-8-11-23-53)89(149)108-44-71(134)124-73(51(5)129)90(150)110-50(4)76(136)112-62(33-39-154-7)84(144)113-57(27-15-18-35-96)80(140)114-58(28-16-19-36-97)85(145)125-74(52(6)130)91(151)121-66(46-127)88(148)119-64(41-54-24-12-9-13-25-54)87(147)117-61(31-32-68(99)131)83(143)115-59(29-20-37-105-93(101)102)79(139)109-49(3)75(135)111-56(26-14-17-34-95)82(142)122-67(47-128)92(152)153/h8-13,22-25,48-52,55-67,72-74,126-130H,14-21,26-47,95-98H2,1-7H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,139)(H,110,150)(H,111,135)(H,112,136)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,141)(H,121,151)(H,122,142)(H,123,133)(H,124,134)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1

>  <InChI Key>
QYMCVZZLNAVKMF-UYOCUADFSA-N

