
 CHEMBL398849

301301  0  0  0  0  0  0  0  0999 V2000
   -3.9175    1.4830    0.9720 C   0  0  0  0  0
   -4.0054    1.2141    2.4771 C   0  0  0  0  0
   -4.6379   -0.1696    2.6957 C   0  0  0  0  0
   -2.6223    1.3022    3.1436 C   0  0  0  0  0
   -1.7826    2.5878    2.9697 C   0  0  0  0  0
   -0.5716    2.4852    2.7336 O   0  0  0  0  0
   -2.2527    3.8372    3.2206 N   0  0  0  0  0
   -3.6140    4.3523    3.2918 C   0  0  0  0  0
   -4.3457    4.0448    4.6006 C   0  0  0  0  0
   -3.8389    3.3451    5.4827 O   0  0  0  0  0
   -5.6025    4.5124    4.8254 N   0  0  0  0  0
   -6.5747    5.2238    3.9726 C   0  0  0  0  0
   -6.0845    6.5679    3.3721 C   0  0  0  0  0
   -5.9303    6.6268    1.8558 C   0  0  0  0  0
   -6.9714    7.6311    3.7604 O   0  0  0  0  0
   -7.1855    4.2425    2.9461 C   0  0  0  0  0
   -6.4810    3.5838    2.1776 O   0  0  0  0  0
   -8.5367    4.0788    2.8632 N   0  0  0  0  0
   -9.5522    4.5408    3.7983 C   0  0  0  0  0
   -9.8492    6.0320    3.6326 C   0  0  0  0  0
   -9.3092    6.7104    2.7535 O   0  0  0  0  0
  -10.7119    6.6695    4.4660 N   0  0  0  0  0
  -11.2897    6.2817    5.7583 C   0  0  0  0  0
  -11.9835    4.9130    5.7790 C   0  0  0  0  0
  -12.9372    4.7962    6.9704 C   0  0  0  0  0
  -13.7694    3.1753    7.0163 S   0  0  0  0  0
  -12.4271    2.1654    7.6935 C   0  0  0  0  0
  -10.1930    6.3739    6.8403 C   0  0  0  0  0
   -9.2395    5.5879    6.8431 O   0  0  0  0  0
  -10.2149    7.3327    7.8053 N   0  0  0  0  0
  -11.0382    8.5423    7.9583 C   0  0  0  0  0
  -10.8526    9.5224    6.7898 C   0  0  0  0  0
  -11.2831   10.9433    7.1760 C   0  0  0  0  0
  -11.0117   11.9371    6.0451 C   0  0  0  0  0
  -11.4168   13.3539    6.4497 C   0  0  0  0  0
  -11.1378   14.2876    5.3655 N   0  0  0  0  0
  -12.5031    8.1550    8.2236 C   0  0  0  0  0
  -13.3692    8.2754    7.3526 O   0  0  0  0  0
  -12.8698    7.5340    9.3844 N   0  0  0  0  0
  -12.4003    7.8058   10.7510 C   0  0  0  0  0
  -10.9217    7.5290   11.0438 C   0  0  0  0  0
  -10.6918    7.3380   12.5507 C   0  0  0  0  0
   -9.2280    7.0339   12.8728 C   0  0  0  0  0
   -9.0336    6.8305   14.3762 C   0  0  0  0  0
   -7.6415    6.5345   14.6920 N   0  0  0  0  0
  -12.8446    9.2470   11.0366 C   0  0  0  0  0
  -12.1106   10.2041   10.7677 O   0  0  0  0  0
  -14.1292    9.5287   11.3992 N   0  0  0  0  0
  -15.1490    8.7179   12.1037 C   0  0  0  0  0
  -15.5352    7.3402   11.5064 C   0  0  0  0  0
  -16.9156    6.8864   11.9802 C   0  0  0  0  0
  -15.5347    7.3977   10.0733 O   0  0  0  0  0
  -14.6183    8.5849   13.5393 C   0  0  0  0  0
  -13.7331    7.7682   13.8139 O   0  0  0  0  0
  -14.9750    9.4630   14.5191 N   0  0  0  0  0
  -16.1290   10.3761   14.6257 C   0  0  0  0  0
  -16.1435   11.5070   13.5838 C   0  0  0  0  0
  -16.5838   12.7231   14.1887 O   0  0  0  0  0
  -17.3891    9.4999   14.5907 C   0  0  0  0  0
  -18.0588    9.3782   13.5600 O   0  0  0  0  0
  -17.7146    8.6631   15.6205 N   0  0  0  0  0
  -17.5002    8.7930   17.0754 C   0  0  0  0  0
  -16.0514    8.9231   17.5592 C   0  0  0  0  0
  -15.9069    8.6290   19.0373 C   0  0  0  0  0
  -15.6821    7.3194   19.4822 C   0  0  0  0  0
  -15.5590    7.0471   20.8455 C   0  0  0  0  0
  -15.6615    8.0788   21.7764 C   0  0  0  0  0
  -15.8897    9.3840   21.3449 C   0  0  0  0  0
  -16.0134    9.6591   19.9820 C   0  0  0  0  0
  -18.3843    9.9630   17.5253 C   0  0  0  0  0
  -18.0124   11.1319   17.3886 O   0  0  0  0  0
  -19.6631    9.7619   17.9488 N   0  0  0  0  0
  -20.3828    8.5438   18.3425 C   0  0  0  0  0
  -20.6234    7.5613   17.1912 C   0  0  0  0  0
  -21.7384    6.5692   17.5335 C   0  0  0  0  0
  -21.6981    5.3848   16.6011 C   0  0  0  0  0
  -22.4372    5.2617   15.6331 O   0  0  0  0  0
  -20.7326    4.4655   16.8844 N   0  0  0  0  0
  -19.6602    7.8979   19.5428 C   0  0  0  0  0
  -19.0614    6.8242   19.4226 O   0  0  0  0  0
  -19.6089    8.5194   20.7592 N   0  0  0  0  0
  -20.6539    9.3235   21.4184 C   0  0  0  0  0
  -20.9232   10.6809   20.7561 C   0  0  0  0  0
  -21.6157   11.6698   21.7024 C   0  0  0  0  0
  -21.9565   12.9684   20.9685 C   0  0  0  0  0
  -22.5750   13.9248   21.8629 N   0  0  0  0  0
  -21.9162   14.7026   22.7468 C   0  0  0  0  0
  -20.6587   14.9156   22.8508 N   0  0  0  0  0
  -22.7635   15.3286   23.5848 N   0  0  0  0  0
  -21.8956    8.4156   21.5033 C   0  0  0  0  0
  -22.7928    8.4845   20.6561 O   0  0  0  0  0
  -21.9690    7.3791   22.3872 N   0  0  0  0  0
  -21.3956    7.2219   23.7308 C   0  0  0  0  0
  -19.8804    7.2704   23.8515 C   0  0  0  0  0
  -22.0947    8.2525   24.6261 C   0  0  0  0  0
  -21.7979    9.4503   24.5591 O   0  0  0  0  0
  -23.1616    7.9262   25.4053 N   0  0  0  0  0
  -23.7688    6.6392   25.7781 C   0  0  0  0  0
  -24.2960    5.8170   24.5913 C   0  0  0  0  0
  -25.2338    4.6904   25.0464 C   0  0  0  0  0
  -25.7339    3.8670   23.8567 C   0  0  0  0  0
  -26.6325    2.7197   24.3165 C   0  0  0  0  0
  -27.1268    1.9762   23.1650 N   0  0  0  0  0
  -22.7743    5.8609   26.6625 C   0  0  0  0  0
  -21.9046    5.1407   26.1633 O   0  0  0  0  0
  -22.7277    6.0321   28.0116 N   0  0  0  0  0
  -23.6044    6.7369   28.9607 C   0  0  0  0  0
  -23.8168    8.2267   28.6778 C   0  0  0  0  0
  -24.0766    8.9254   29.8936 O   0  0  0  0  0
  -24.9352    5.9998   29.0853 C   0  0  0  0  0
  -25.7783    5.8787   28.2091 O   0  0  0  0  0
  -25.0752    5.3463   30.2557 O   0  0  0  0  0
   -2.6895    1.0368    4.5842 N   0  0  0  0  0
   -1.8988    0.2041    5.3216 C   0  0  0  0  0
   -2.0194    0.1825    6.5482 O   0  0  0  0  0
   -0.9403   -0.7294    4.5806 C   0  0  0  0  0
   -0.3832   -1.7832    5.4285 N   0  0  0  0  0
   -0.8248   -3.0680    5.2410 C   0  0  0  0  0
   -0.1265   -3.8142    4.5527 O   0  0  0  0  0
   -2.0710   -3.5674    6.0230 C   0  0  0  0  0
   -3.3825   -2.8869    5.6421 C   0  0  0  0  0
   -4.2019   -2.5859    6.8754 C   0  0  0  0  0
   -5.2395   -3.1803    7.1452 O   0  0  0  0  0
   -3.7146   -1.6247    7.7058 N   0  0  0  0  0
   -2.1717   -5.0131    5.7493 N   0  0  0  0  0
   -1.4540   -6.0469    6.2628 C   0  0  0  0  0
   -1.3183   -7.0235    5.5146 O   0  0  0  0  0
   -1.0471   -6.1808    7.7483 C   0  0  0  0  0
   -0.4700   -4.9450    8.4360 C   0  0  0  0  0
    0.4566   -5.3072    9.6014 C   0  0  0  0  0
    1.0290   -4.0495   10.2569 C   0  0  0  0  0
    2.0413   -4.3974   11.2394 N   0  0  0  0  0
    3.3095   -4.6916   10.8716 C   0  0  0  0  0
    3.7787   -4.5789    9.6840 N   0  0  0  0  0
    4.0415   -5.1108   11.9207 N   0  0  0  0  0
   -2.2271   -6.6971    8.4477 N   0  0  0  0  0
   -2.6346   -7.9914    8.6061 C   0  0  0  0  0
   -3.8381   -8.1843    8.8063 O   0  0  0  0  0
   -1.6545   -9.1855    8.6112 C   0  0  0  0  0
   -1.0542   -9.5000    7.2500 C   0  0  0  0  0
   -0.7558  -10.9649    7.1613 C   0  0  0  0  0
    0.2818  -11.5097    7.5000 O   0  0  0  0  0
   -1.8051  -11.6918    6.7391 O   0  0  0  0  0
   -0.6476   -8.9708    9.6545 N   0  0  0  0  0
   -0.6832   -9.3307   10.9730 C   0  0  0  0  0
    0.0375   -8.6882   11.7432 O   0  0  0  0  0
   -1.5273  -10.5189   11.4825 C   0  0  0  0  0
   -3.0338  -10.2200   11.5030 C   0  0  0  0  0
   -3.7151  -11.1160   12.3851 O   0  0  0  0  0
   -1.1628  -11.7659   10.7617 N   0  0  0  0  0
   -3.5047    2.4733    0.7600 H   0  0  0  0  0
   -4.9112    1.4363    0.5132 H   0  0  0  0  0
   -3.2834    0.7411    0.4744 H   0  0  0  0  0
   -4.6889    1.9323    2.9303 H   0  0  0  0  0
   -3.9953   -0.9682    2.3099 H   0  0  0  0  0
   -5.6058   -0.2382    2.1873 H   0  0  0  0  0
   -4.8170   -0.3599    3.7589 H   0  0  0  0  0
   -2.0127    0.5219    2.6743 H   0  0  0  0  0
   -1.5187    4.5294    3.1289 H   0  0  0  0  0
   -4.1631    3.9828    2.4318 H   0  0  0  0  0
   -3.5130    5.4369    3.2087 H   0  0  0  0  0
   -5.9585    4.2073    5.7252 H   0  0  0  0  0
   -7.3535    5.4770    4.6974 H   0  0  0  0  0
   -5.1272    6.8366    3.8298 H   0  0  0  0  0
   -6.8893    6.4789    1.3484 H   0  0  0  0  0
   -5.2173    5.8893    1.4819 H   0  0  0  0  0
   -5.5785    7.6201    1.5547 H   0  0  0  0  0
   -7.7916    7.5393    3.2257 H   0  0  0  0  0
   -8.8223    3.4291    2.1402 H   0  0  0  0  0
   -9.2099    4.3105    4.8057 H   0  0  0  0  0
  -10.4625    3.9778    3.5745 H   0  0  0  0  0
  -10.7730    7.6570    4.2415 H   0  0  0  0  0
  -12.0515    7.0365    5.9204 H   0  0  0  0  0
  -11.2420    4.1106    5.8323 H   0  0  0  0  0
  -12.5469    4.7782    4.8470 H   0  0  0  0  0
  -13.7223    5.5546    6.8903 H   0  0  0  0  0
  -12.4189    4.9561    7.9207 H   0  0  0  0  0
  -12.7957    1.1496    7.8597 H   0  0  0  0  0
  -12.0898    2.5710    8.6508 H   0  0  0  0  0
  -11.5880    2.1156    6.9960 H   0  0  0  0  0
   -9.3909    7.2876    8.3937 H   0  0  0  0  0
  -10.6543    9.0454    8.8458 H   0  0  0  0  0
  -11.4164    9.2060    5.9067 H   0  0  0  0  0
   -9.7944    9.5412    6.4986 H   0  0  0  0  0
  -10.7375   11.2608    8.0732 H   0  0  0  0  0
  -12.3503   10.9545    7.4269 H   0  0  0  0  0
  -11.5655   11.6321    5.1484 H   0  0  0  0  0
   -9.9447   11.9149    5.7894 H   0  0  0  0  0
  -10.8681   13.6645    7.3457 H   0  0  0  0  0
  -12.4859   13.3872    6.6850 H   0  0  0  0  0
  -10.1385   14.2926    5.1644 H   0  0  0  0  0
  -11.3717   15.2331    5.6660 H   0  0  0  0  0
  -13.8849    7.4043    9.3622 H   0  0  0  0  0
  -12.9622    7.1195   11.3787 H   0  0  0  0  0
  -10.2753    8.3441   10.7095 H   0  0  0  0  0
  -10.6082    6.6173   10.5219 H   0  0  0  0  0
  -11.3177    6.5140   12.9147 H   0  0  0  0  0
  -11.0013    8.2430   13.0873 H   0  0  0  0  0
   -8.5965    7.8599   12.5229 H   0  0  0  0  0
   -8.9138    6.1329   12.3313 H   0  0  0  0  0
   -9.6607    6.0054   14.7314 H   0  0  0  0  0
   -9.3387    7.7293   14.9231 H   0  0  0  0  0
   -7.3426    5.7017   14.1860 H   0  0  0  0  0
   -7.0451    7.2930   14.3638 H   0  0  0  0  0
  -14.2609   10.5301   11.4513 H   0  0  0  0  0
  -16.0389    9.3439   12.0715 H   0  0  0  0  0
  -14.8316    6.5574   11.8005 H   0  0  0  0  0
  -17.6966    7.5628   11.6176 H   0  0  0  0  0
  -16.9659    6.8246   13.0707 H   0  0  0  0  0
  -17.1516    5.8968   11.5729 H   0  0  0  0  0
  -16.1439    6.7143    9.7357 H   0  0  0  0  0
  -14.4534    9.3033   15.3722 H   0  0  0  0  0
  -16.0625   10.8450   15.6080 H   0  0  0  0  0
  -16.8002   11.3054   12.7337 H   0  0  0  0  0
  -15.1333   11.6976   13.2091 H   0  0  0  0  0
  -16.6635   13.3898   13.4840 H   0  0  0  0  0
  -18.5548    8.1535   15.3715 H   0  0  0  0  0
  -17.8832    7.8599   17.4840 H   0  0  0  0  0
  -15.6363    9.9186   17.3806 H   0  0  0  0  0
  -15.4156    8.2182   17.0097 H   0  0  0  0  0
  -15.6022    6.4994   18.7717 H   0  0  0  0  0
  -15.3789    6.0284   21.1796 H   0  0  0  0  0
  -15.5537    7.8663   22.8367 H   0  0  0  0  0
  -15.9617   10.1913   22.0694 H   0  0  0  0  0
  -16.1861   10.6860   19.6634 H   0  0  0  0  0
  -20.1359   10.6414   18.1161 H   0  0  0  0  0
  -21.3671    8.8824   18.6670 H   0  0  0  0  0
  -19.7141    7.0090   16.9400 H   0  0  0  0  0
  -20.9070    8.1094   16.2836 H   0  0  0  0  0
  -22.7207    7.0486   17.4579 H   0  0  0  0  0
  -21.6462    6.1958   18.5603 H   0  0  0  0  0
  -20.1515    4.5164   17.7122 H   0  0  0  0  0
  -20.6824    3.6383   16.3038 H   0  0  0  0  0
  -19.0210    7.9859   21.3889 H   0  0  0  0  0
  -20.2834    9.5317   22.4212 H   0  0  0  0  0
  -21.5542   10.5765   19.8701 H   0  0  0  0  0
  -19.9723   11.1226   20.4331 H   0  0  0  0  0
  -20.9617   11.8792   22.5575 H   0  0  0  0  0
  -22.5344   11.2268   22.1058 H   0  0  0  0  0
  -22.6633   12.7534   20.1585 H   0  0  0  0  0
  -21.0666   13.3987   20.4953 H   0  0  0  0  0
  -23.4800   13.6252   22.2101 H   0  0  0  0  0
  -20.1601   14.3885   22.1349 H   0  0  0  0  0
  -23.5148   15.7951   23.0927 H   0  0  0  0  0
  -22.2383   16.0028   24.1346 H   0  0  0  0  0
  -22.8396    6.8793   22.2464 H   0  0  0  0  0
  -21.6711    6.2142   24.0259 H   0  0  0  0  0
  -19.4646    8.2766   23.7805 H   0  0  0  0  0
  -19.4049    6.6354   23.0978 H   0  0  0  0  0
  -19.5796    6.8964   24.8374 H   0  0  0  0  0
  -23.5538    8.7527   25.8395 H   0  0  0  0  0
  -24.6375    6.9176   26.3736 H   0  0  0  0  0
  -23.4854    5.3587   24.0207 H   0  0  0  0  0
  -24.8354    6.4782   23.9018 H   0  0  0  0  0
  -26.0916    5.1176   25.5784 H   0  0  0  0  0
  -24.7097    4.0309   25.7484 H   0  0  0  0  0
  -24.8763    3.4653   23.3021 H   0  0  0  0  0
  -26.2855    4.5205   23.1692 H   0  0  0  0  0
  -27.4846    3.1110   24.8822 H   0  0  0  0  0
  -26.0767    2.0432   24.9751 H   0  0  0  0  0
  -27.6955    1.1928   23.4846 H   0  0  0  0  0
  -26.3454    1.5690   22.6525 H   0  0  0  0  0
  -22.0126    5.4500   28.4347 H   0  0  0  0  0
  -23.0954    6.6477   29.9296 H   0  0  0  0  0
  -24.6594    8.4114   28.0060 H   0  0  0  0  0
  -22.9127    8.6645   28.2419 H   0  0  0  0  0
  -24.1263    9.8757   29.6824 H   0  0  0  0  0
  -25.9309    4.8733   30.1803 H   0  0  0  0  0
   -3.1876    1.7270    5.1542 H   0  0  0  0  0
   -0.1032   -0.1282    4.2105 H   0  0  0  0  0
   -1.4485   -1.2046    3.7359 H   0  0  0  0  0
    0.6148   -1.8059    5.2450 H   0  0  0  0  0
   -1.8538   -3.4176    7.0763 H   0  0  0  0  0
   -3.9921   -3.5229    4.9876 H   0  0  0  0  0
   -3.2473   -1.9551    5.0969 H   0  0  0  0  0
   -3.0346   -0.9250    7.3968 H   0  0  0  0  0
   -4.3030   -1.3472    8.4810 H   0  0  0  0  0
   -2.3192   -5.2179    4.7651 H   0  0  0  0  0
   -0.2659   -6.9436    7.7518 H   0  0  0  0  0
   -1.2740   -4.3105    8.8281 H   0  0  0  0  0
    0.1115   -4.3600    7.7143 H   0  0  0  0  0
    1.2691   -5.9449    9.2329 H   0  0  0  0  0
   -0.0896   -5.8929   10.3512 H   0  0  0  0  0
    0.2250   -3.5041   10.7640 H   0  0  0  0  0
    1.4429   -3.3664    9.5053 H   0  0  0  0  0
    1.6916   -4.9976   11.9785 H   0  0  0  0  0
    4.7523   -4.8836    9.6720 H   0  0  0  0  0
    3.7989   -4.6373   12.7829 H   0  0  0  0  0
    5.0418   -5.1093   11.7733 H   0  0  0  0  0
   -3.0349   -6.0800    8.4373 H   0  0  0  0  0
   -2.2648  -10.0405    8.9042 H   0  0  0  0  0
   -0.1219   -8.9633    7.0509 H   0  0  0  0  0
   -1.7533   -9.2609    6.4418 H   0  0  0  0  0
   -1.4857  -12.6196    6.7441 H   0  0  0  0  0
   -0.0240   -8.1832    9.5274 H   0  0  0  0  0
   -1.2182  -10.6880   12.5226 H   0  0  0  0  0
   -3.4927  -10.3219   10.5180 H   0  0  0  0  0
   -3.2187   -9.2018   11.8612 H   0  0  0  0  0
   -4.6539  -11.0966   12.1325 H   0  0  0  0  0
   -0.1850  -11.9749   10.9706 H   0  0  0  0  0
   -1.1882  -11.6180    9.7583 H   0  0  0  0  0
  1  2  1  0  0  0
  1151  1  0  0  0
  1152  1  0  0  0
  1153  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2154  1  0  0  0
  3155  1  0  0  0
  3156  1  0  0  0
  3157  1  0  0  0
  4113  1  0  0  0
  4  5  1  0  0  0
  4158  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7159  1  0  0  0
  8  9  1  0  0  0
  8160  1  0  0  0
  8161  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11162  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12163  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13164  1  0  0  0
 14165  1  0  0  0
 14166  1  0  0  0
 14167  1  0  0  0
 15168  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18169  1  0  0  0
 19 20  1  0  0  0
 19170  1  0  0  0
 19171  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22172  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23173  1  0  0  0
 24 25  1  0  0  0
 24174  1  0  0  0
 24175  1  0  0  0
 25 26  1  0  0  0
 25176  1  0  0  0
 25177  1  0  0  0
 26 27  1  0  0  0
 27178  1  0  0  0
 27179  1  0  0  0
 27180  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30181  1  0  0  0
 31 37  1  0  0  0
 31 32  1  0  0  0
 31182  1  0  0  0
 32 33  1  0  0  0
 32183  1  0  0  0
 32184  1  0  0  0
 33 34  1  0  0  0
 33185  1  0  0  0
 33186  1  0  0  0
 34 35  1  0  0  0
 34187  1  0  0  0
 34188  1  0  0  0
 35 36  1  0  0  0
 35189  1  0  0  0
 35190  1  0  0  0
 36191  1  0  0  0
 36192  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39193  1  0  0  0
 40 46  1  0  0  0
 40 41  1  0  0  0
 40194  1  0  0  0
 41 42  1  0  0  0
 41195  1  0  0  0
 41196  1  0  0  0
 42 43  1  0  0  0
 42197  1  0  0  0
 42198  1  0  0  0
 43 44  1  0  0  0
 43199  1  0  0  0
 43200  1  0  0  0
 44 45  1  0  0  0
 44201  1  0  0  0
 44202  1  0  0  0
 45203  1  0  0  0
 45204  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 49  1  0  0  0
 48205  1  0  0  0
 49 53  1  0  0  0
 49 50  1  0  0  0
 49206  1  0  0  0
 50 52  1  0  0  0
 50 51  1  0  0  0
 50207  1  0  0  0
 51208  1  0  0  0
 51209  1  0  0  0
 51210  1  0  0  0
 52211  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 56  1  0  0  0
 55212  1  0  0  0
 56 59  1  0  0  0
 56 57  1  0  0  0
 56213  1  0  0  0
 57 58  1  0  0  0
 57214  1  0  0  0
 57215  1  0  0  0
 58216  1  0  0  0
 59 61  1  0  0  0
 59 60  2  0  0  0
 61 62  1  0  0  0
 61217  1  0  0  0
 62 70  1  0  0  0
 62 63  1  0  0  0
 62218  1  0  0  0
 63 64  1  0  0  0
 63219  1  0  0  0
 63220  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65221  1  0  0  0
 66 67  2  0  0  0
 66222  1  0  0  0
 67 68  1  0  0  0
 67223  1  0  0  0
 68 69  2  0  0  0
 68224  1  0  0  0
 69225  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 73  1  0  0  0
 72226  1  0  0  0
 73 79  1  0  0  0
 73 74  1  0  0  0
 73227  1  0  0  0
 74 75  1  0  0  0
 74228  1  0  0  0
 74229  1  0  0  0
 75 76  1  0  0  0
 75230  1  0  0  0
 75231  1  0  0  0
 76 78  1  0  0  0
 76 77  2  0  0  0
 78232  1  0  0  0
 78233  1  0  0  0
 79 81  1  0  0  0
 79 80  2  0  0  0
 81 82  1  0  0  0
 81234  1  0  0  0
 82 90  1  0  0  0
 82 83  1  0  0  0
 82235  1  0  0  0
 83 84  1  0  0  0
 83236  1  0  0  0
 83237  1  0  0  0
 84 85  1  0  0  0
 84238  1  0  0  0
 84239  1  0  0  0
 85 86  1  0  0  0
 85240  1  0  0  0
 85241  1  0  0  0
 86 87  1  0  0  0
 86242  1  0  0  0
 87 89  1  0  0  0
 87 88  2  0  0  0
 88243  1  0  0  0
 89244  1  0  0  0
 89245  1  0  0  0
 90 92  1  0  0  0
 90 91  2  0  0  0
 92 93  1  0  0  0
 92246  1  0  0  0
 93 95  1  0  0  0
 93 94  1  0  0  0
 93247  1  0  0  0
 94248  1  0  0  0
 94249  1  0  0  0
 94250  1  0  0  0
 95 97  1  0  0  0
 95 96  2  0  0  0
 97 98  1  0  0  0
 97251  1  0  0  0
 98104  1  0  0  0
 98 99  1  0  0  0
 98252  1  0  0  0
 99100  1  0  0  0
 99253  1  0  0  0
 99254  1  0  0  0
100101  1  0  0  0
100255  1  0  0  0
100256  1  0  0  0
101102  1  0  0  0
101257  1  0  0  0
101258  1  0  0  0
102103  1  0  0  0
102259  1  0  0  0
102260  1  0  0  0
103261  1  0  0  0
103262  1  0  0  0
104106  1  0  0  0
104105  2  0  0  0
106107  1  0  0  0
106263  1  0  0  0
107110  1  0  0  0
107108  1  0  0  0
107264  1  0  0  0
108109  1  0  0  0
108265  1  0  0  0
108266  1  0  0  0
109267  1  0  0  0
110112  1  0  0  0
110111  2  0  0  0
112268  1  0  0  0
113114  1  0  0  0
113269  1  0  0  0
114116  1  0  0  0
114115  2  0  0  0
116117  1  0  0  0
116270  1  0  0  0
116271  1  0  0  0
117118  1  0  0  0
117272  1  0  0  0
118120  1  0  0  0
118119  2  0  0  0
120125  1  0  0  0
120121  1  0  0  0
120273  1  0  0  0
121122  1  0  0  0
121274  1  0  0  0
121275  1  0  0  0
122124  1  0  0  0
122123  2  0  0  0
124276  1  0  0  0
124277  1  0  0  0
125126  1  0  0  0
125278  1  0  0  0
126128  1  0  0  0
126127  2  0  0  0
128136  1  0  0  0
128129  1  0  0  0
128279  1  0  0  0
129130  1  0  0  0
129280  1  0  0  0
129281  1  0  0  0
130131  1  0  0  0
130282  1  0  0  0
130283  1  0  0  0
131132  1  0  0  0
131284  1  0  0  0
131285  1  0  0  0
132133  1  0  0  0
132286  1  0  0  0
133135  1  0  0  0
133134  2  0  0  0
134287  1  0  0  0
135288  1  0  0  0
135289  1  0  0  0
136137  1  0  0  0
136290  1  0  0  0
137139  1  0  0  0
137138  2  0  0  0
139144  1  0  0  0
139140  1  0  0  0
139291  1  0  0  0
140141  1  0  0  0
140292  1  0  0  0
140293  1  0  0  0
141143  1  0  0  0
141142  2  0  0  0
143294  1  0  0  0
144145  1  0  0  0
144295  1  0  0  0
145147  1  0  0  0
145146  2  0  0  0
147150  1  0  0  0
147148  1  0  0  0
147296  1  0  0  0
148149  1  0  0  0
148297  1  0  0  0
148298  1  0  0  0
149299  1  0  0  0
150300  1  0  0  0
150301  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL398849

>  <PubChem CID>
24778074

>  <Formula>
C88H151N31O30S

>  <Molecular Weight>
2155.423000

>  <IUPAC Name>


>  <XlogP>
-18.4

>  <Hydrogen Bond Donors>
38

>  <Hydrogen Bond Acceptors>
37

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=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(CC(=O)O)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=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](CC(=O)O)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C88H151N31O30S/c1-43(2)67(117-64(128)38-101-72(134)57(35-62(94)126)114-75(137)53(24-17-32-100-88(97)98)110-81(143)58(36-66(130)131)112-71(133)48(92)40-120)83(145)102-39-65(129)118-68(45(4)123)84(146)103-37-63(127)105-55(27-33-150-6)78(140)107-50(21-11-14-29-90)74(136)108-51(22-12-15-30-91)79(141)119-69(46(5)124)85(147)115-59(41-121)82(144)113-56(34-47-18-8-7-9-19-47)80(142)111-54(25-26-61(93)125)77(139)109-52(23-16-31-99-87(95)96)73(135)104-44(3)70(132)106-49(20-10-13-28-89)76(138)116-60(42-122)86(148)149/h7-9,18-19,43-46,48-60,67-69,120-124H,10-17,20-42,89-92H2,1-6H3,(H2,93,125)(H2,94,126)(H,101,134)(H,102,145)(H,103,146)(H,104,135)(H,105,127)(H,106,132)(H,107,140)(H,108,136)(H,109,139)(H,110,143)(H,111,142)(H,112,133)(H,113,144)(H,114,137)(H,115,147)(H,116,138)(H,117,128)(H,118,129)(H,119,141)(H,130,131)(H,148,149)(H4,95,96,99)(H4,97,98,100)/t44-,45+,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-,69-/m0/s1

>  <InChI Key>
DQSFKJKRLYYZBX-QHPAOQFDSA-N

