
 CHEMBL507733

311314  0  0  0  0  0  0  0  0999 V2000
    2.1732   20.2388    6.5846 C   0  0  0  0  0
    3.1391   21.0074    5.6973 C   0  0  0  0  0
    4.1644   20.0786    5.0471 C   0  0  0  0  0
    5.1412   20.8602    4.1670 C   0  0  0  0  0
    6.1487   19.9307    3.4884 C   0  0  0  0  0
    7.1336   20.7181    2.6224 C   0  0  0  0  0
    8.1231   19.7888    1.9178 C   0  0  0  0  0
    9.1174   20.5785    1.0644 C   0  0  0  0  0
   10.0899   19.6460    0.3411 C   0  0  0  0  0
   11.1082   20.4311   -0.4867 C   0  0  0  0  0
   12.0601   19.4904   -1.2199 C   0  0  0  0  0
   13.1664   20.2574   -1.9125 C   0  0  0  0  0
   13.0737   20.5973   -3.0912 O   0  0  0  0  0
   14.2770   20.6118   -1.2028 N   0  0  0  0  0
   14.6403   20.2341    0.1490 C   0  0  0  0  0
   15.3224   18.8675    0.1868 C   0  0  0  0  0
   15.5614   18.4083    1.6269 C   0  0  0  0  0
   16.1078   16.9760    1.6695 C   0  0  0  0  0
   16.4392   16.4518    3.0804 C   0  0  0  0  0
   15.3475   16.8637    4.1017 C   0  0  0  0  0
   15.5179   17.8914    4.7755 O   0  0  0  0  0
   14.1141   16.3071    4.2128 N   0  0  0  0  0
   13.4772   15.0479    3.7938 C   0  0  0  0  0
   13.5358   14.7458    2.2965 C   0  0  0  0  0
   12.5318   13.6798    1.8416 C   0  0  0  0  0
   12.6090   13.4685    0.3265 C   0  0  0  0  0
   11.6604   12.3613   -0.1298 C   0  0  0  0  0
   11.7466   12.1933   -1.5737 N   0  0  0  0  0
   13.9929   13.9027    4.6834 C   0  0  0  0  0
   15.1542   13.8402    5.0794 O   0  0  0  0  0
   13.1040   12.9179    4.9927 N   0  0  0  0  0
   16.7203   15.0138    3.1055 N   0  0  0  0  0
   17.7401   14.2367    2.6627 C   0  0  0  0  0
   17.6241   13.0180    2.8443 O   0  0  0  0  0
   18.9467   14.7444    1.8422 C   0  0  0  0  0
   18.6400   14.6226    0.3414 C   0  0  0  0  0
   19.8787   14.8586   -0.5301 C   0  0  0  0  0
   19.5486   14.6934   -2.0154 C   0  0  0  0  0
   20.7836   14.9174   -2.8864 C   0  0  0  0  0
   20.4430   14.7431   -4.2922 N   0  0  0  0  0
   19.4098   16.0779    2.2017 N   0  0  0  0  0
   20.2226   16.4877    3.2120 C   0  0  0  0  0
   20.2574   17.7039    3.4277 O   0  0  0  0  0
   21.0849   15.5197    4.0573 C   0  0  0  0  0
   20.2479   14.5200    4.8644 C   0  0  0  0  0
   21.0080   13.9887    6.0840 C   0  0  0  0  0
   20.1626   12.9934    6.8811 C   0  0  0  0  0
   20.9259   12.4792    8.1010 C   0  0  0  0  0
   20.1209   11.5028    8.8249 N   0  0  0  0  0
   22.0921   14.8510    3.2287 N   0  0  0  0  0
   23.4130   15.1117    3.0353 C   0  0  0  0  0
   23.9802   14.4687    2.1436 O   0  0  0  0  0
   24.2223   16.1341    3.8587 C   0  0  0  0  0
   23.8049   17.5835    3.6071 C   0  0  0  0  0
   24.1056   18.2777    4.9283 C   0  0  0  0  0
   23.8080   17.2131    5.9717 C   0  0  0  0  0
   24.1200   15.9536    5.3093 N   0  0  0  0  0
   24.5267   14.8728    6.0612 C   0  0  0  0  0
   24.2795   14.8300    7.2718 O   0  0  0  0  0
   25.1846   13.6457    5.3946 C   0  0  0  0  0
   26.1320   13.8652    4.3115 N   0  0  0  0  0
   27.4720   14.0865    4.3230 C   0  0  0  0  0
   28.0812   13.8850    3.2629 O   0  0  0  0  0
   28.2889   14.4802    5.5764 C   0  0  0  0  0
   27.5703   15.2674    6.6765 C   0  0  0  0  0
   28.5025   15.9571    7.6983 C   0  0  0  0  0
   29.2239   17.1666    7.1025 C   0  0  0  0  0
   27.6857   16.4058    8.9154 C   0  0  0  0  0
   28.9527   13.3003    6.1248 N   0  0  0  0  0
   30.1295   12.6906    5.8274 C   0  0  0  0  0
   30.3578   11.6511    6.4596 O   0  0  0  0  0
   31.1284   13.2040    4.7422 C   0  0  0  0  0
   31.6440   14.6275    5.0373 C   0  0  0  0  0
   32.9309   15.0724    4.3061 C   0  0  0  0  0
   32.7835   15.0216    2.7861 C   0  0  0  0  0
   33.2951   16.4979    4.7360 C   0  0  0  0  0
   32.2773   12.2790    4.7644 N   0  0  0  0  0
   32.5278   11.1088    4.1275 C   0  0  0  0  0
   33.5678   10.5134    4.4369 O   0  0  0  0  0
   31.6583   10.5539    2.9892 C   0  0  0  0  0
   30.2046   10.2727    3.3834 C   0  0  0  0  0
   29.6436    9.1422    2.5445 C   0  0  0  0  0
   29.7785    7.8144    2.9787 C   0  0  0  0  0
   29.3481    6.7613    2.1719 C   0  0  0  0  0
   28.7845    7.0311    0.9316 C   0  0  0  0  0
   28.6349    8.3405    0.4858 C   0  0  0  0  0
   29.0653    9.3962    1.2930 C   0  0  0  0  0
   28.3933    5.9708    0.1694 O   0  0  0  0  0
   31.7827   11.4051    1.8039 N   0  0  0  0  0
   32.7278   11.3116    0.8192 C   0  0  0  0  0
   32.8068   12.2183   -0.0102 O   0  0  0  0  0
   33.6189   10.0611    0.7671 C   0  0  0  0  0
   34.6240   10.1538   -0.2829 N   0  0  0  0  0
   35.9424   10.4820   -0.2380 C   0  0  0  0  0
   36.5371   10.6351   -1.3098 O   0  0  0  0  0
   36.7193   10.6301    1.0862 C   0  0  0  0  0
   36.2132   11.7795    1.9460 C   0  0  0  0  0
   36.7438    9.3624    1.8158 N   0  0  0  0  0
   37.6214    8.3246    1.6856 C   0  0  0  0  0
   37.1967    7.1909    1.9211 O   0  0  0  0  0
   39.0960    8.5463    1.3042 C   0  0  0  0  0
   39.3154    8.8559   -0.1766 C   0  0  0  0  0
   40.5910    8.3356   -0.5686 O   0  0  0  0  0
   39.6801    9.5594    2.2026 N   0  0  0  0  0
   40.5267    9.3186    3.2463 C   0  0  0  0  0
   40.3048    9.9201    4.3027 O   0  0  0  0  0
   41.6645    8.2702    3.1759 C   0  0  0  0  0
   41.1446    6.9119    3.6360 C   0  0  0  0  0
   41.3651    6.7419    5.1214 C   0  0  0  0  0
   42.1129    5.8906    5.5900 O   0  0  0  0  0
   40.6718    7.5799    5.9419 N   0  0  0  0  0
   42.2439    8.2483    1.8276 N   0  0  0  0  0
   43.1540    9.1467    1.3386 C   0  0  0  0  0
   42.9818    9.5584    0.1857 O   0  0  0  0  0
   44.2858    9.7327    2.2163 C   0  0  0  0  0
   43.7940   10.9734    2.9928 C   0  0  0  0  0
   44.8337   11.6736    3.8956 C   0  0  0  0  0
   46.0727   12.1409    3.1355 C   0  0  0  0  0
   44.1823   12.8702    4.5967 C   0  0  0  0  0
   44.9026    8.7226    3.0830 N   0  0  0  0  0
   46.2363    8.4217    3.0887 C   0  0  0  0  0
   46.7950    8.5049    4.1899 O   0  0  0  0  0
   46.9794    7.7882    1.8753 C   0  0  0  0  0
   46.6756    8.2555    0.4408 C   0  0  0  0  0
   47.2391    9.6254    0.0666 C   0  0  0  0  0
   47.2689    7.3209   -0.4846 O   0  0  0  0  0
   48.4296    7.9151    2.1301 N   0  0  0  0  0
   49.3312    7.0298    2.6242 C   0  0  0  0  0
   50.3895    7.5168    3.0417 O   0  0  0  0  0
   49.1318    5.5082    2.6231 C   0  0  0  0  0
   48.1368    5.0185    3.6853 C   0  0  0  0  0
   48.4293    3.6068    4.1146 C   0  0  0  0  0
   47.8870    2.4551    3.5794 C   0  0  0  0  0
   48.4303    1.3795    4.2264 N   0  0  0  0  0
   49.3209    1.8007    5.1855 C   0  0  0  0  0
   50.1039    1.0586    6.0782 C   0  0  0  0  0
   50.9274    1.7648    6.9597 C   0  0  0  0  0
   50.9659    3.1567    6.9452 C   0  0  0  0  0
   50.1795    3.8831    6.0431 C   0  0  0  0  0
   49.3375    3.1953    5.1446 C   0  0  0  0  0
   49.0758    4.9772    1.2806 O   0  0  0  0  0
   47.9442    4.5146    0.6903 C   0  0  0  0  0
   46.8171    4.5429    1.1608 O   0  0  0  0  0
   48.2945    3.9246   -0.6730 C   0  0  0  0  0
   48.8986    2.5902   -0.5088 N   0  0  0  0  0
   49.3186    2.0528   -1.7943 C   0  0  0  0  0
    1.4421   20.9214    7.0290 H   0  0  0  0  0
    2.7048   19.7343    7.3978 H   0  0  0  0  0
    1.6275   19.4838    6.0098 H   0  0  0  0  0
    3.6521   21.7675    6.2980 H   0  0  0  0  0
    2.5719   21.5352    4.9218 H   0  0  0  0  0
    3.6452   19.3252    4.4423 H   0  0  0  0  0
    4.7205   19.5413    5.8250 H   0  0  0  0  0
    5.6749   21.5983    4.7782 H   0  0  0  0  0
    4.5837   21.4157    3.4030 H   0  0  0  0  0
    5.6141   19.2014    2.8677 H   0  0  0  0  0
    6.6998   19.3654    4.2497 H   0  0  0  0  0
    7.6816   21.4329    3.2483 H   0  0  0  0  0
    6.5818   21.3001    1.8742 H   0  0  0  0  0
    7.5744   19.0817    1.2839 H   0  0  0  0  0
    8.6684   19.1982    2.6640 H   0  0  0  0  0
    9.6778   21.2723    1.7028 H   0  0  0  0  0
    8.5735   21.1830    0.3285 H   0  0  0  0  0
    9.5297   18.9663   -0.3125 H   0  0  0  0  0
   10.6176   19.0258    1.0762 H   0  0  0  0  0
   11.6670   21.1114    0.1664 H   0  0  0  0  0
   10.5884   21.0631   -1.2176 H   0  0  0  0  0
   11.5169   18.9194   -1.9826 H   0  0  0  0  0
   12.4865   18.7511   -0.5358 H   0  0  0  0  0
   14.9586   21.1139   -1.7605 H   0  0  0  0  0
   13.7444   20.2358    0.7760 H   0  0  0  0  0
   15.3170   21.0068    0.5288 H   0  0  0  0  0
   16.2750   18.9154   -0.3553 H   0  0  0  0  0
   14.7069   18.1257   -0.3356 H   0  0  0  0  0
   14.6112   18.4612    2.1699 H   0  0  0  0  0
   16.2639   19.0908    2.1196 H   0  0  0  0  0
   17.0107   16.9562    1.0567 H   0  0  0  0  0
   15.4041   16.3095    1.1648 H   0  0  0  0  0
   17.3514   16.9447    3.4321 H   0  0  0  0  0
   13.6229   16.7812    4.9634 H   0  0  0  0  0
   12.4220   15.1991    4.0602 H   0  0  0  0  0
   14.5326   14.4015    2.0118 H   0  0  0  0  0
   13.3307   15.6693    1.7413 H   0  0  0  0  0
   11.5155   13.9814    2.1212 H   0  0  0  0  0
   12.7428   12.7286    2.3414 H   0  0  0  0  0
   13.6386   13.2110    0.0465 H   0  0  0  0  0
   12.3612   14.4070   -0.1855 H   0  0  0  0  0
   10.6296   12.6134    0.1409 H   0  0  0  0  0
   11.9141   11.4164    0.3632 H   0  0  0  0  0
   12.6932   11.9183   -1.8354 H   0  0  0  0  0
   11.1413   11.4259   -1.8647 H   0  0  0  0  0
   12.1172   12.9595    4.7794 H   0  0  0  0  0
   13.4318   12.1684    5.5912 H   0  0  0  0  0
   16.1659   14.4735    3.7722 H   0  0  0  0  0
   19.7597   14.0504    2.0692 H   0  0  0  0  0
   17.8521   15.3197    0.0437 H   0  0  0  0  0
   18.2468   13.6184    0.1354 H   0  0  0  0  0
   20.6666   14.1500   -0.2471 H   0  0  0  0  0
   20.2720   15.8674   -0.3582 H   0  0  0  0  0
   18.7617   15.4057   -2.2948 H   0  0  0  0  0
   19.1490   13.6864   -2.1908 H   0  0  0  0  0
   21.5683   14.2024   -2.6172 H   0  0  0  0  0
   21.1821   15.9257   -2.7298 H   0  0  0  0  0
   19.7517   15.4380   -4.5717 H   0  0  0  0  0
   21.2680   14.9172   -4.8655 H   0  0  0  0  0
   18.9504   16.8645    1.7624 H   0  0  0  0  0
   21.5999   16.1647    4.7663 H   0  0  0  0  0
   19.9619   13.6641    4.2458 H   0  0  0  0  0
   19.3227   15.0016    5.2045 H   0  0  0  0  0
   21.2952   14.8253    6.7320 H   0  0  0  0  0
   21.9292   13.4950    5.7555 H   0  0  0  0  0
   19.8839   12.1519    6.2341 H   0  0  0  0  0
   19.2310   13.4771    7.2008 H   0  0  0  0  0
   21.1774   13.3109    8.7683 H   0  0  0  0  0
   21.8632   12.0067    7.7884 H   0  0  0  0  0
   19.2513   11.9361    9.1334 H   0  0  0  0  0
   20.6142   11.2200    9.6707 H   0  0  0  0  0
   21.7564   14.1648    2.5645 H   0  0  0  0  0
   25.2787   16.0405    3.5887 H   0  0  0  0  0
   22.7477   17.6789    3.3608 H   0  0  0  0  0
   24.3631   18.0280    2.7765 H   0  0  0  0  0
   25.1682   18.5472    4.9659 H   0  0  0  0  0
   23.5190   19.1886    5.0759 H   0  0  0  0  0
   24.4093   17.3483    6.8767 H   0  0  0  0  0
   22.7517   17.2075    6.2558 H   0  0  0  0  0
   24.3772   13.0240    4.9929 H   0  0  0  0  0
   25.6962   13.0638    6.1678 H   0  0  0  0  0
   25.8028   13.6011    3.3835 H   0  0  0  0  0
   29.0403   15.1474    5.1676 H   0  0  0  0  0
   26.9334   14.5791    7.2403 H   0  0  0  0  0
   26.9279   16.0295    6.2216 H   0  0  0  0  0
   29.2547   15.2399    8.0483 H   0  0  0  0  0
   28.5110   17.9022    6.7145 H   0  0  0  0  0
   29.8902   16.8782    6.2866 H   0  0  0  0  0
   29.8382   17.6624    7.8621 H   0  0  0  0  0
   26.9073   17.1219    8.6301 H   0  0  0  0  0
   28.3288   16.8821    9.6630 H   0  0  0  0  0
   27.1988   15.5498    9.3951 H   0  0  0  0  0
   28.4238   12.7548    6.7972 H   0  0  0  0  0
   30.6449   13.1507    3.7654 H   0  0  0  0  0
   31.8022   14.7313    6.1192 H   0  0  0  0  0
   30.8775   15.3547    4.7695 H   0  0  0  0  0
   33.7626   14.4206    4.5984 H   0  0  0  0  0
   31.9316   15.6206    2.4473 H   0  0  0  0  0
   32.6388   13.9978    2.4378 H   0  0  0  0  0
   33.6840   15.4062    2.2951 H   0  0  0  0  0
   32.5129   17.2110    4.4528 H   0  0  0  0  0
   34.2308   16.8190    4.2663 H   0  0  0  0  0
   33.4291   16.5556    5.8212 H   0  0  0  0  0
   32.8929   12.3770    5.5650 H   0  0  0  0  0
   32.1211    9.5888    2.7482 H   0  0  0  0  0
   29.5699   11.1579    3.2636 H   0  0  0  0  0
   30.1401    9.9816    4.4382 H   0  0  0  0  0
   30.2330    7.5888    3.9416 H   0  0  0  0  0
   29.4613    5.7336    2.5060 H   0  0  0  0  0
   28.1966    8.5579   -0.4831 H   0  0  0  0  0
   28.9600   10.4174    0.9319 H   0  0  0  0  0
   28.0376    6.3056   -0.6698 H   0  0  0  0  0
   31.2616   12.2734    1.7753 H   0  0  0  0  0
   32.9858    9.2026    0.5213 H   0  0  0  0  0
   34.0889    9.8987    1.7326 H   0  0  0  0  0
   34.2604   10.1933   -1.2296 H   0  0  0  0  0
   37.7426   10.8828    0.7990 H   0  0  0  0  0
   35.2606   11.5624    2.4321 H   0  0  0  0  0
   36.0852   12.6880    1.3479 H   0  0  0  0  0
   36.9310   11.9963    2.7449 H   0  0  0  0  0
   35.8438    9.0031    2.1119 H   0  0  0  0  0
   39.5810    7.5908    1.5201 H   0  0  0  0  0
   39.2971    9.9260   -0.4008 H   0  0  0  0  0
   38.5635    8.3578   -0.7964 H   0  0  0  0  0
   41.2197    9.0860   -0.6547 H   0  0  0  0  0
   39.0238   10.2832    2.4737 H   0  0  0  0  0
   42.4391    8.6166    3.8627 H   0  0  0  0  0
   41.6817    6.1002    3.1308 H   0  0  0  0  0
   40.0766    6.7665    3.4448 H   0  0  0  0  0
   40.2013    8.4247    5.6263 H   0  0  0  0  0
   40.8423    7.4970    6.9365 H   0  0  0  0  0
   41.6219    7.9452    1.0801 H   0  0  0  0  0
   45.0461   10.0780    1.5189 H   0  0  0  0  0
   42.9431   10.7049    3.6252 H   0  0  0  0  0
   43.3998   11.6989    2.2679 H   0  0  0  0  0
   45.1556   10.9763    4.6785 H   0  0  0  0  0
   45.8027   12.7377    2.2583 H   0  0  0  0  0
   46.6729   11.2910    2.8043 H   0  0  0  0  0
   46.7177   12.7521    3.7763 H   0  0  0  0  0
   43.8531   13.6238    3.8733 H   0  0  0  0  0
   44.8871   13.3478    5.2860 H   0  0  0  0  0
   43.3111   12.5539    5.1800 H   0  0  0  0  0
   44.6196    8.8287    4.0519 H   0  0  0  0  0
   46.7281    6.7326    1.9392 H   0  0  0  0  0
   45.6000    8.2275    0.2537 H   0  0  0  0  0
   46.9810   10.4037    0.7829 H   0  0  0  0  0
   46.8570    9.9244   -0.9161 H   0  0  0  0  0
   48.3303    9.5997   -0.0301 H   0  0  0  0  0
   48.2272    7.3297   -0.3017 H   0  0  0  0  0
   48.7452    8.8578    2.3349 H   0  0  0  0  0
   50.1143    5.1453    2.9618 H   0  0  0  0  0
   47.0952    5.0880    3.3661 H   0  0  0  0  0
   48.2064    5.6656    4.5699 H   0  0  0  0  0
   47.1620    2.3119    2.7878 H   0  0  0  0  0
   48.2108    0.4130    4.0308 H   0  0  0  0  0
   50.0748   -0.0258    6.0923 H   0  0  0  0  0
   51.5454    1.2182    7.6682 H   0  0  0  0  0
   51.6110    3.6878    7.6407 H   0  0  0  0  0
   50.2191    4.9686    6.0425 H   0  0  0  0  0
   48.9751    4.6172   -1.1833 H   0  0  0  0  0
   47.3730    3.8670   -1.2627 H   0  0  0  0  0
   49.7074    2.6669    0.1106 H   0  0  0  0  0
   50.1063    2.6646   -2.2457 H   0  0  0  0  0
   48.4767    1.9825   -2.4908 H   0  0  0  0  0
   49.7152    1.0423   -1.6551 H   0  0  0  0  0
  1  2  1  0  0  0
  1147  1  0  0  0
  1148  1  0  0  0
  1149  1  0  0  0
  2  3  1  0  0  0
  2150  1  0  0  0
  2151  1  0  0  0
  3  4  1  0  0  0
  3152  1  0  0  0
  3153  1  0  0  0
  4  5  1  0  0  0
  4154  1  0  0  0
  4155  1  0  0  0
  5  6  1  0  0  0
  5156  1  0  0  0
  5157  1  0  0  0
  6  7  1  0  0  0
  6158  1  0  0  0
  6159  1  0  0  0
  7  8  1  0  0  0
  7160  1  0  0  0
  7161  1  0  0  0
  8  9  1  0  0  0
  8162  1  0  0  0
  8163  1  0  0  0
  9 10  1  0  0  0
  9164  1  0  0  0
  9165  1  0  0  0
 10 11  1  0  0  0
 10166  1  0  0  0
 10167  1  0  0  0
 11 12  1  0  0  0
 11168  1  0  0  0
 11169  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14170  1  0  0  0
 15 16  1  0  0  0
 15171  1  0  0  0
 15172  1  0  0  0
 16 17  1  0  0  0
 16173  1  0  0  0
 16174  1  0  0  0
 17 18  1  0  0  0
 17175  1  0  0  0
 17176  1  0  0  0
 18 19  1  0  0  0
 18177  1  0  0  0
 18178  1  0  0  0
 19 32  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 29  1  0  0  0
 23 24  1  0  0  0
 23181  1  0  0  0
 24 25  1  0  0  0
 24182  1  0  0  0
 24183  1  0  0  0
 25 26  1  0  0  0
 25184  1  0  0  0
 25185  1  0  0  0
 26 27  1  0  0  0
 26186  1  0  0  0
 26187  1  0  0  0
 27 28  1  0  0  0
 27188  1  0  0  0
 27189  1  0  0  0
 28190  1  0  0  0
 28191  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31192  1  0  0  0
 31193  1  0  0  0
 32 33  1  0  0  0
 32194  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 41  1  0  0  0
 35 36  1  0  0  0
 35195  1  0  0  0
 36 37  1  0  0  0
 36196  1  0  0  0
 36197  1  0  0  0
 37 38  1  0  0  0
 37198  1  0  0  0
 37199  1  0  0  0
 38 39  1  0  0  0
 38200  1  0  0  0
 38201  1  0  0  0
 39 40  1  0  0  0
 39202  1  0  0  0
 39203  1  0  0  0
 40204  1  0  0  0
 40205  1  0  0  0
 41 42  1  0  0  0
 41206  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 50  1  0  0  0
 44 45  1  0  0  0
 44207  1  0  0  0
 45 46  1  0  0  0
 45208  1  0  0  0
 45209  1  0  0  0
 46 47  1  0  0  0
 46210  1  0  0  0
 46211  1  0  0  0
 47 48  1  0  0  0
 47212  1  0  0  0
 47213  1  0  0  0
 48 49  1  0  0  0
 48214  1  0  0  0
 48215  1  0  0  0
 49216  1  0  0  0
 49217  1  0  0  0
 50 51  1  0  0  0
 50218  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53 57  1  0  0  0
 53 54  1  0  0  0
 53219  1  0  0  0
 54 55  1  0  0  0
 54220  1  0  0  0
 54221  1  0  0  0
 55 56  1  0  0  0
 55222  1  0  0  0
 55223  1  0  0  0
 56 57  1  0  0  0
 56224  1  0  0  0
 56225  1  0  0  0
 57 58  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60 61  1  0  0  0
 60226  1  0  0  0
 60227  1  0  0  0
 61 62  1  0  0  0
 61228  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 69  1  0  0  0
 64 65  1  0  0  0
 64229  1  0  0  0
 65 66  1  0  0  0
 65230  1  0  0  0
 65231  1  0  0  0
 66 68  1  0  0  0
 66 67  1  0  0  0
 66232  1  0  0  0
 67233  1  0  0  0
 67234  1  0  0  0
 67235  1  0  0  0
 68236  1  0  0  0
 68237  1  0  0  0
 68238  1  0  0  0
 69 70  1  0  0  0
 69239  1  0  0  0
 70 72  1  0  0  0
 70 71  2  0  0  0
 72 77  1  0  0  0
 72 73  1  0  0  0
 72240  1  0  0  0
 73 74  1  0  0  0
 73241  1  0  0  0
 73242  1  0  0  0
 74 76  1  0  0  0
 74 75  1  0  0  0
 74243  1  0  0  0
 75244  1  0  0  0
 75245  1  0  0  0
 75246  1  0  0  0
 76247  1  0  0  0
 76248  1  0  0  0
 76249  1  0  0  0
 77 78  1  0  0  0
 77250  1  0  0  0
 78 80  1  0  0  0
 78 79  2  0  0  0
 80 89  1  0  0  0
 80 81  1  0  0  0
 80251  1  0  0  0
 81 82  1  0  0  0
 81252  1  0  0  0
 81253  1  0  0  0
 82 83  2  0  0  0
 82 87  1  0  0  0
 83 84  1  0  0  0
 83254  1  0  0  0
 84 85  2  0  0  0
 84255  1  0  0  0
 85 86  1  0  0  0
 85 88  1  0  0  0
 86 87  2  0  0  0
 86256  1  0  0  0
 87257  1  0  0  0
 88258  1  0  0  0
 89 90  1  0  0  0
 89259  1  0  0  0
 90 92  1  0  0  0
 90 91  2  0  0  0
 92 93  1  0  0  0
 92260  1  0  0  0
 92261  1  0  0  0
 93 94  1  0  0  0
 93262  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96 98  1  0  0  0
 96 97  1  0  0  0
 96263  1  0  0  0
 97264  1  0  0  0
 97265  1  0  0  0
 97266  1  0  0  0
 98 99  1  0  0  0
 98267  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101104  1  0  0  0
101102  1  0  0  0
101268  1  0  0  0
102103  1  0  0  0
102269  1  0  0  0
102270  1  0  0  0
103271  1  0  0  0
104105  1  0  0  0
104272  1  0  0  0
105107  1  0  0  0
105106  2  0  0  0
107112  1  0  0  0
107108  1  0  0  0
107273  1  0  0  0
108109  1  0  0  0
108274  1  0  0  0
108275  1  0  0  0
109111  1  0  0  0
109110  2  0  0  0
111276  1  0  0  0
111277  1  0  0  0
112113  1  0  0  0
112278  1  0  0  0
113115  1  0  0  0
113114  2  0  0  0
115120  1  0  0  0
115116  1  0  0  0
115279  1  0  0  0
116117  1  0  0  0
116280  1  0  0  0
116281  1  0  0  0
117119  1  0  0  0
117118  1  0  0  0
117282  1  0  0  0
118283  1  0  0  0
118284  1  0  0  0
118285  1  0  0  0
119286  1  0  0  0
119287  1  0  0  0
119288  1  0  0  0
120121  1  0  0  0
120289  1  0  0  0
121123  1  0  0  0
121122  2  0  0  0
123127  1  0  0  0
123124  1  0  0  0
123290  1  0  0  0
124126  1  0  0  0
124125  1  0  0  0
124291  1  0  0  0
125292  1  0  0  0
125293  1  0  0  0
125294  1  0  0  0
126295  1  0  0  0
127128  1  0  0  0
127296  1  0  0  0
128130  1  0  0  0
128129  2  0  0  0
130141  1  0  0  0
130131  1  0  0  0
130297  1  0  0  0
131132  1  0  0  0
131298  1  0  0  0
131299  1  0  0  0
132140  1  0  0  0
132133  2  0  0  0
133134  1  0  0  0
133300  1  0  0  0
134135  1  0  0  0
134301  1  0  0  0
135140  1  0  0  0
135136  2  0  0  0
136137  1  0  0  0
136302  1  0  0  0
137138  2  0  0  0
137303  1  0  0  0
138139  1  0  0  0
138304  1  0  0  0
139140  2  0  0  0
139305  1  0  0  0
141142  1  0  0  0
142144  1  0  0  0
142143  2  0  0  0
144145  1  0  0  0
144306  1  0  0  0
144307  1  0  0  0
145146  1  0  0  0
145308  1  0  0  0
146309  1  0  0  0
146310  1  0  0  0
146311  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL507733

>  <PubChem CID>
44563954

>  <Formula>
C100H165N23O23

>  <Molecular Weight>
2057.558000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
25

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
CCCCCCCCCCCC(=O)NCCCCC(C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)OC(=O)CNC

>  <Isomeric SMILES>
CCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)OC(=O)CNC

>  <InChI Std. ID>
InChI=1S/C100H165N23O23/c1-11-12-13-14-15-16-17-18-19-38-82(128)107-46-29-25-36-71(90(135)113-69(87(105)132)33-22-26-43-101)115-91(136)70(34-23-27-44-102)114-92(137)72(35-24-28-45-103)116-98(143)79-37-30-47-123(79)84(130)56-110-89(134)73(48-59(2)3)117-93(138)74(49-60(4)5)118-95(140)76(51-64-39-41-66(126)42-40-64)112-83(129)55-109-88(133)62(8)111-97(142)78(58-124)121-96(141)77(53-81(104)127)119-94(139)75(50-61(6)7)120-100(145)86(63(9)125)122-99(144)80(146-85(131)57-106-10)52-65-54-108-68-32-21-20-31-67(65)68/h20-21,31-32,39-42,54,59-63,69-80,86,106,108,124-126H,11-19,22-30,33-38,43-53,55-58,101-103H2,1-10H3,(H2,104,127)(H2,105,132)(H,107,128)(H,109,133)(H,110,134)(H,111,142)(H,112,129)(H,113,135)(H,114,137)(H,115,136)(H,116,143)(H,117,138)(H,118,140)(H,119,139)(H,120,145)(H,121,141)(H,122,144)/t62-,63+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,86-/m0/s1

>  <InChI Key>
MNPLGRICQVXCSX-IUVNOECISA-N

