CHEMBL3402747_3400
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.9427   30.5071   57.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4075   30.2888   56.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1337   29.0678   56.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3791   27.8921   57.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8990   28.1272   58.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2164   29.5007   58.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6953   29.6685   59.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5594   28.8138   54.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4194   29.8949   54.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8756   29.6889   52.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7523   30.7246   51.9281 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4597   28.4292   52.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   27.3671   53.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1798   26.1477   52.8722 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1298   27.5422   54.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2827   31.8859   58.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5060   32.8795   56.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4272   32.8004   57.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0182   32.4325   58.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6798   32.1329   58.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7391   32.1903   57.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1607   32.5734   56.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0706   33.8149   51.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2942   33.7121   53.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4177   34.1471   53.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2043   33.8575   54.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9683   33.2766   55.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3700   33.1665   53.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1439   26.8716   56.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0947   27.2836   59.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7380   30.9020   54.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0359   28.2752   51.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2187   26.6882   55.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0769   32.0570   59.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6733   32.5472   57.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4864   33.0315   57.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7524   32.3792   59.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3597   31.8495   59.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4241   32.6344   55.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0859   34.2676   51.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8547   34.4429   51.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1043   32.8109   51.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 21 22  2  0
 27 28  2  0
 28 24  1  0
 22 17  1  0
  6  1  1  0
 15  8  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
M  END
> <name>
CHEMBL3402747_3400

> <smiles>
Cc1noc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)n1

> <IC50[nM]>
3400.0

> <minimizedAffinity>
-11.30952

> <delta_g>
-20.08

$$$$
CHEMBL3402752_30000
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.9904   30.4548   57.8555 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4293   30.2523   56.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187   29.0395   56.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3083   27.8618   57.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8482   28.0820   58.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2291   29.4432   58.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7184   29.5964   59.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5092   28.8042   54.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1440   27.4968   54.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5622   27.2494   53.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2231   25.9966   53.0196 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3280   28.2777   52.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6793   29.5715   52.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4477   30.5764   51.9509 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2640   29.8502   54.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2766   31.8374   58.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3256   32.8976   56.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3069   32.9380   57.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9958   32.6209   58.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6936   32.2655   58.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6880   32.2379   57.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0159   32.5499   56.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8542   32.8986   51.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4315   33.1932   52.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9130   32.7880   53.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6933   33.2190   54.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7940   33.9705   54.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8685   34.1229   52.7073 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0176   26.8516   56.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0127   27.2351   59.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3165   26.6697   55.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8725   28.0713   51.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5306   30.8835   54.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1440   31.9533   59.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5842   32.4862   57.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3365   33.2236   56.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7794   32.6518   59.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4543   32.0054   59.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2312   32.5208   55.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8804   32.4017   51.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7194   33.8381   50.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5359   32.2381   50.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5186   34.4083   55.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 21 22  2  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 22 17  1  0
  6  1  1  0
 15  8  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 27 43  1  0
M  END
> <name>
CHEMBL3402752_30000

> <smiles>
Cc1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)cs1

> <IC50[nM]>
30000.0

> <minimizedAffinity>
-10.28967

> <delta_g>
-18.097

$$$$
CHEMBL3402755_4200
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.0602   30.4288   58.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5084   30.2745   56.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1696   29.0809   56.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207   27.8748   57.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8534   28.0483   58.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2632   29.3872   58.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7444   29.4959   60.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5657   28.9000   55.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1934   27.6395   54.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6409   27.5280   53.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2845   26.3193   52.8168 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4558   28.6408   52.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8412   29.8846   52.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6702   30.9660   52.1709 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3983   30.0275   54.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3717   31.7943   58.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3453   32.9117   56.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3436   32.9902   57.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0673   32.6978   58.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7855   32.3109   58.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7714   32.1982   58.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0614   32.5058   56.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7450   34.2239   50.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3093   33.8685   52.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0116   33.4625   52.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6591   33.1406   53.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6118   33.2361   54.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8709   33.6315   54.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2224   33.9506   53.2471 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085   26.8815   56.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9901   27.1788   59.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3359   26.7443   55.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0119   28.5389   51.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7057   31.0204   54.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2815   31.8688   59.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6641   32.4693   57.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3629   33.2878   56.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8649   32.7737   59.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5702   32.0934   60.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   32.4270   55.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5965   34.9185   50.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0473   33.3114   50.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9119   34.7034   50.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2719   33.3953   51.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6353   32.8135   54.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 21 22  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 22 17  1  0
  6  1  1  0
 15  8  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
CHEMBL3402755_4200

> <smiles>
Cc1ccc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nn1

> <IC50[nM]>
4200.0

> <minimizedAffinity>
-11.74118

> <delta_g>
-21.802

$$$$
CHEMBL3402748_5300
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.9274   30.5854   57.7719 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3689   30.3499   56.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1013   29.1235   56.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3767   27.9581   57.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9219   28.2088   58.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2383   29.5889   58.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516   29.7686   59.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5015   28.8522   54.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0993   27.5685   54.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5320   27.3768   53.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1497   26.1457   52.8667 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3505   28.4341   52.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7395   29.7056   52.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5651   30.7366   51.9088 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083   29.9281   53.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2578   31.9722   58.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4681   32.9408   56.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3892   32.9075   57.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9853   32.5825   58.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6504   32.2786   58.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7121   32.2810   57.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1312   32.6164   56.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4636   33.4792   51.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9336   33.5654   52.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0721   34.0888   53.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0548   33.9361   54.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9258   33.3136   54.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2137   33.0816   53.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428   26.9326   56.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1397   27.3732   58.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2299   26.7179   55.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9066   28.2673   51.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6050   30.9443   54.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0495   32.1597   59.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449   32.6190   57.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4462   33.1409   57.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7214   32.5664   59.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3327   32.0359   59.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3961   32.6245   55.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3817   33.2808   51.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6675   34.4297   50.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9915   32.6629   50.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8869   34.5658   52.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2939   32.6215   53.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 21 22  2  0
 27 28  1  0
 28 24  1  0
 22 17  1  0
  6  1  1  0
 15  8  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
 28 44  1  0
M  END
> <name>
CHEMBL3402748_5300

> <smiles>
Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)[nH]1

> <IC50[nM]>
5300.0

> <minimizedAffinity>
-11.06936

> <delta_g>
-21.302

$$$$
CHEMBL3402751_2100
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.0846   30.5172   58.3684 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6116   30.4013   57.0757 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3068   29.2179   56.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4457   27.9818   57.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9079   28.1179   58.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2677   29.4444   59.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6978   29.5180   60.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8108   29.0752   55.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3257   27.8592   54.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8630   27.7890   53.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4003   26.6225   52.9752 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8672   28.9019   52.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3379   30.1065   53.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3430   31.1901   52.3291 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8055   30.2077   54.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4900   31.8523   58.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9743   32.8989   56.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1389   33.0452   56.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1319   32.8079   58.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9536   32.4246   58.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7703   32.2908   58.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7936   32.5248   56.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0795   33.9774   51.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9353   33.6140   52.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6294   33.4037   52.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6690   33.0033   53.5832 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0496   33.1423   54.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1637   33.4579   53.9737 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1805   26.9968   57.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0232   27.2264   59.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3098   26.9667   55.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042   28.8303   51.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1694   31.1724   54.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6449   31.8484   59.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948   32.5575   58.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0750   33.3528   56.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0578   32.9239   58.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9531   32.2265   59.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8652   32.4121   56.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9433   34.2518   52.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3435   33.1189   51.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7997   34.8309   51.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2598   33.4822   51.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 21 22  2  0
 27 28  2  0
 28 24  1  0
 22 17  1  0
  6  1  1  0
 15  8  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
M  END
> <name>
CHEMBL3402751_2100

> <smiles>
Cc1csc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)n1

> <IC50[nM]>
2100.0

> <minimizedAffinity>
-10.64763

> <delta_g>
-20.767

$$$$
MCULE-4721994824
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.2924   31.8989   57.9734 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8588   31.2441   56.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4899   31.8629   55.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9455   31.0794   54.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7422   29.6965   54.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0839   29.0696   55.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9198   27.7041   56.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3055   27.2055   57.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8680   28.0487   58.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0208   29.3797   58.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6369   29.8846   56.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7423   30.6535   59.0804 S   0  0  0  0  0  6  0  0  0  0  0  0
   22.1769   30.4849   59.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9897   30.8476   60.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2200   33.0489   57.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2005   31.9825   57.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3159   32.8100   56.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2058   33.6250   55.7593 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0479   33.6872   54.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4128   33.9767   54.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1662   34.0168   53.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5547   33.7687   52.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2855   33.8087   51.1612 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2013   33.4802   52.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4613   33.4427   53.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1512   33.1575   53.3118 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   32.9472   55.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6731   31.5543   53.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3138   29.1032   53.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4865   27.0209   55.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1620   26.1392   57.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1755   27.6674   59.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6826   33.1987   58.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6480   33.9394   57.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4034   34.2708   55.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8958   34.1732   55.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2416   34.2444   53.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7229   33.2850   51.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 12  1  1  0
 25 19  1  0
 11  2  1  0
 11  6  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
M  END
> <name>
MCULE-4721994824

> <smiles>
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(F)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.25262

> <delta_g>
-10.071

$$$$
MCULE-2386526176
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.3935   31.8665   57.8129 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8808   31.1937   56.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4930   31.7812   55.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9047   30.9758   54.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6786   29.6032   54.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0397   29.0098   55.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8594   27.6591   56.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2669   27.1967   57.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655   28.0621   58.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0346   29.3775   58.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6337   29.8459   56.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7818   30.6751   58.9793 S   0  0  0  0  0  6  0  0  0  0  0  0
   22.2166   30.4759   58.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0357   30.9356   60.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2675   33.0426   57.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1594   33.5414   55.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4096   32.9232   56.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4318   32.3111   57.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0727   33.0361   50.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5064   33.4113   51.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8215   33.8184   52.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2252   34.1365   53.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3194   34.0390   54.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0028   33.6179   54.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6064   33.3020   53.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6430   32.8576   55.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6153   31.4244   53.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2171   28.9918   53.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3962   26.9590   55.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118   26.1412   57.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1876   27.7093   59.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7038   33.2277   58.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6310   33.8631   57.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2432   34.0033   55.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2419   32.3174   50.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7415   33.9372   50.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9167   32.5787   50.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5389   33.8876   51.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2580   34.4646   53.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6433   34.2957   55.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5767   32.9633   52.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 16  1  0
 16 17  1  0
 17 18  2  0
 17 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  2  0
 24 25  2  0
 25 20  1  0
 12  1  1  0
 11  2  1  0
 11  6  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-2386526176

> <smiles>
Cc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.67666

> <delta_g>
-8.62

$$$$
MCULE-6678878892
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.3432   31.9047   57.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8970   31.2932   56.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455   31.9514   55.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9942   31.2061   54.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7680   29.8221   54.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0912   29.1563   55.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9032   27.7855   56.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2711   27.2471   57.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8377   28.0552   58.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0141   29.3921   58.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6504   29.9346   56.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7384   30.6309   59.0751 S   0  0  0  0  0  6  0  0  0  0  0  0
   22.1691   30.4322   59.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9524   30.8218   60.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2865   33.0423   57.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1968   33.5823   55.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3660   32.8010   56.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2808   32.0104   57.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4822   33.7097   52.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1290   33.3799   52.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3972   33.3465   53.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0060   33.6407   54.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3590   33.9723   54.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0893   34.0045   53.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6944   33.7824   49.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3109   33.7792   51.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6955   33.0366   55.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7345   31.7120   53.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3363   29.2588   53.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4652   27.1296   55.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1102   26.1772   57.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1302   27.6428   59.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7589   33.1558   58.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7329   33.9562   57.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3723   34.1997   55.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6343   33.1454   51.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3290   33.0854   53.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8551   34.2096   55.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1575   34.2660   53.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6009   33.7881   49.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0073   34.6789   49.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9980   32.8827   49.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 16 17  1  0
 17 18  2  0
 17 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 12  1  1  0
 11  2  1  0
 11  6  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 20 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-6678878892

> <smiles>
COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.92588

> <delta_g>
-9.418

$$$$
MCULE-6565961720
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.7074   31.4124   52.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5638   31.9629   53.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4549   32.8473   54.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6951   33.2875   53.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8087   33.5746   54.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0117   33.9920   54.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1082   34.1390   52.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9919   33.8796   52.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7968   33.4326   52.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1090   34.0308   50.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4772   35.1167   50.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8047   32.9445   49.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0619   31.7509   50.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1935   31.2077   49.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9440   30.8677   47.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0937   31.6992   47.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0044   33.0744   48.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2817   31.7406   54.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2949   30.5163   55.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8909   29.2970   55.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9083   28.1203   55.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382   28.1407   57.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7566   29.3346   57.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1989   29.3231   59.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6298   30.4911   59.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6211   31.6881   58.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   31.7171   57.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386   30.5483   56.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1777   33.2311   55.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7396   33.4717   55.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8836   34.2046   54.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0557   34.4567   52.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9346   33.1946   51.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7766   30.9739   50.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4058   32.0274   51.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6747   30.3054   49.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4914   32.0059   48.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9781   31.1794   48.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1565   31.8740   46.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9379   33.6258   48.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1466   33.6156   47.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1133   32.6259   55.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4827   31.5751   53.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5571   29.2755   53.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5831   27.1755   55.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3500   27.2064   57.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2051   28.3763   59.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9753   30.4646   60.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9603   32.6140   59.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1787   32.6744   57.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  9  2  0
 28 19  1  0
  9  4  1  0
 28 23  1  0
 17 12  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-6565961720

> <smiles>
O=C(Cc1cccc2ccccc12)Nc1cccc(C(=O)N2CCOCC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.03503

> <delta_g>
-14.482

$$$$
MCULE-3932321497
     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   23.0146   33.1768   54.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4713   33.0221   56.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5807   32.7318   57.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2175   32.5936   56.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7566   32.7424   55.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6446   33.0335   54.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8316   33.7991   51.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7837   34.1344   52.8222 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2054   33.9889   54.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9489   33.4825   53.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7066   33.2667   52.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1428   33.5990   50.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5035   35.5672   49.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1617   34.3892   49.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0629   33.8038   49.4732 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.2450   32.3143   57.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5218   31.2766   58.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020   29.9659   58.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1380   28.7826   58.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7305   27.5740   58.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2757   27.5360   57.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2231   28.7081   56.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6282   29.9212   56.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6988   28.6716   54.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8716   29.7168   54.5778 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6934   28.7183   53.9382 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9791   27.5479   54.5886 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.5441   33.1301   56.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9577   32.6126   58.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6838   32.6295   55.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2637   33.1508   53.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0618   32.5305   50.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1693   33.9342   50.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5981   31.2550   59.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9721   31.4491   59.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4906   28.8071   59.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7678   26.6497   58.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9558   26.5798   56.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5731   30.8493   56.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 14 15  1  0
 14 12  1  0
 12  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 23  2  0
  4  5  1  0
  5  6  2  0
 10 11  2  0
 11  7  1  0
  6  1  1  0
 23 18  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-3932321497

> <smiles>
O=C([O-])Cn1nnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.36852

> <delta_g>
-9.375

$$$$
MCULE-1726061910
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   20.5738   32.5419   54.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7890   33.0543   55.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0837   33.2446   56.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7756   33.3408   54.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0817   33.7262   54.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0542   34.0101   53.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6879   33.9081   52.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4143   33.5465   51.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4318   33.2599   52.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2597   33.5178   50.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5809   33.9044   50.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4934   34.1479   51.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6001   32.1339   55.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8789   28.4127   52.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4417   28.8981   54.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7393   30.2405   54.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2594   30.6740   55.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4863   29.7209   56.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0282   30.0334   57.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2268   29.0464   58.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8893   27.7324   58.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3571   27.4142   57.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1503   28.3768   56.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6420   27.9790   55.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3584   32.4493   53.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3364   33.8038   55.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0742   34.3041   53.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4163   32.9783   52.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9922   33.0985   49.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4775   34.8489   49.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6860   32.7325   55.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0264   32.2921   56.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0592   27.7057   53.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4957   29.2682   52.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6689   27.9080   52.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5688   30.9581   53.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2975   31.0748   58.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6484   29.3085   59.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   26.9455   59.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0935   26.3685   57.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
  9  4  1  0
 23 18  1  0
 12  7  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END
> <name>
MCULE-1726061910

> <smiles>
Cc1cc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.51314

> <delta_g>
-13.624

$$$$
MCULE-2959955203
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.1334   33.6321   53.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0399   32.8967   54.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8394   31.7236   54.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4550   33.2918   54.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3864   33.4501   55.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7004   33.8170   54.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0943   34.0180   53.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1745   33.8440   52.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8546   33.4783   52.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5924   34.0380   51.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9020   34.5521   50.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6793   34.5575   48.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8750   34.0348   49.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8353   33.7152   50.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5075   31.2306   55.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   30.2415   56.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1997   30.6625   57.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3560   29.7719   58.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9497   28.4464   58.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3911   28.0088   57.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2350   28.8972   56.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7705   30.6702   54.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4258   31.0303   53.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7067   30.5299   52.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3186   29.6611   51.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6484   29.2919   52.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3694   29.7907   53.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6582   31.1753   55.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0826   33.2853   56.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4284   33.9483   55.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1296   34.3139   53.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1289   33.3368   51.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8603   34.9046   50.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8731   32.0710   55.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5298   31.7058   57.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8004   30.1171   59.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0699   27.7458   59.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0723   26.9615   57.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021   28.5412   55.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9340   31.7161   54.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6563   30.8222   52.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7527   29.2668   51.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1324   28.6058   51.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4186   29.4913   53.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 21 16  1  0
 27 22  1  0
  9  4  1  0
 14 10  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-2959955203

> <smiles>
O=C(NC(c1ccccc1)c1ccccc1)c1cccc(-n2cnnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.71531

> <delta_g>
-10.224

$$$$
MCULE-1379220537
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   16.4235   25.7477   52.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0315   27.1120   52.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9312   28.0446   51.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4779   29.3227   51.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1061   29.7057   53.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1987   28.7809   54.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6615   27.4874   53.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8003   29.1080   55.3664 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2219   30.3726   55.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6744   30.2931   56.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1913   31.3076   57.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868   30.8732   58.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4789   29.5236   59.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9677   28.4928   58.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5662   28.9079   57.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0673   28.1775   56.3244 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7284   30.9212   53.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5004   31.3430   52.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0106   31.4756   52.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7493   30.5031   52.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3841   32.7450   52.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6830   33.1948   53.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5224   33.5398   51.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8043   33.9844   52.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2968   34.1091   53.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4667   33.7701   54.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1694   33.3146   54.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2351   25.3249   53.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4745   25.8246   52.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1152   25.0934   52.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4176   27.7714   50.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4141   30.0366   51.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7386   26.7614   54.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2796   32.3540   57.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9994   31.6148   59.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8109   29.2718   60.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8890   27.4497   58.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3478   30.6129   51.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1485   32.3586   51.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6277   33.4392   52.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   33.4604   50.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4576   34.2509   51.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8423   33.8607   55.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5391   33.0539   55.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6  7  2  0
  7  2  1  0
 27 22  1  0
 16  8  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-1379220537

> <smiles>
Cc1ccc(OCC(=O)Nc2ccncc2)c(-n2nc3ccccc3n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.66619

> <delta_g>
-15.22

$$$$
MCULE-7452099688
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.7612   28.8255   52.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2071   29.8796   52.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1466   29.9633   53.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6773   31.2296   52.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4178   32.3467   53.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3383   32.6812   54.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1173   32.5554   55.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1170   32.9011   56.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457   33.3712   55.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5966   33.5032   54.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8395   33.9744   54.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0996   34.1087   52.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1199   33.7745   51.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8798   33.3051   52.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5879   33.1572   53.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6177   28.8231   54.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1005   28.8162   55.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1480   27.6092   56.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5716   27.5961   57.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9321   28.7972   58.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8808   29.9773   57.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4682   30.0222   56.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2716   31.0440   58.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5796   30.3988   59.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3631   28.9723   59.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7100   30.8831   53.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7635   31.1713   52.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1040   31.4003   51.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1500   32.1819   55.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9347   32.8022   57.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1278   33.6419   56.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6185   34.2412   54.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0779   34.4783   52.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3205   33.8794   50.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1117   33.0442   51.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5187   28.8687   54.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9635   27.9049   53.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8476   26.6676   56.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6154   26.6585   58.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4279   30.9753   55.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6368   30.5874   60.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9003   30.8192   60.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 15  6  1  0
 22 17  1  0
 15 10  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-7452099688

> <smiles>
O=C(COc1cccc2ccccc12)NCc1ccc2c(c1)OCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.69065

> <delta_g>
-13.751

$$$$
MCULE-4121258535
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   20.6838   28.7973   52.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160   29.3601   53.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6542   30.7340   53.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4578   28.6305   53.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154   27.8093   54.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0770   28.4102   55.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261   27.5611   56.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6937   28.0519   58.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0124   29.4082   58.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8235   30.2786   57.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3645   29.7676   55.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1475   31.7497   57.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2626   32.2442   58.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1245   31.2946   59.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4791   29.9119   59.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6980   31.5963   52.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1714   32.6105   53.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5604   33.1161   53.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4201   33.4860   54.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6993   33.9707   54.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1290   34.0941   52.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2799   33.7342   51.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0005   33.2489   52.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8618   31.1470   53.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6996   29.3919   53.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1773   27.9469   52.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9730   26.4951   56.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8130   27.3685   58.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2309   30.4461   55.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1051   31.9327   56.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3172   32.2994   56.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7206   33.2443   58.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2568   32.2863   59.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1167   31.2095   59.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2203   31.6928   60.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2157   29.2013   60.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5910   29.9964   60.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5522   30.9753   52.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2857   32.1495   51.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4770   33.4636   53.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1933   32.1080   54.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0847   33.3938   55.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3692   34.2557   55.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1377   34.4753   52.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6183   33.8327   50.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3331   32.9688   51.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 11  6  1  0
 23 18  1  0
 15  9  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  END
> <name>
MCULE-4121258535

> <smiles>
O=C(COc1ccc2c(c1)CCCC2)NCCc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.86736

> <delta_g>
-11.493

$$$$
MCULE-7765351095
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.5802   30.0121   52.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7821   30.8473   53.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8382   31.7592   53.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9486   32.9635   54.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4060   33.2881   54.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2522   33.3143   53.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4521   34.0385   53.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2548   34.0413   51.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8709   33.3140   50.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6854   32.5790   50.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8682   32.5649   51.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5905   31.7567   51.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9036   30.9290   54.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6067   29.6344   55.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1294   29.2742   56.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0785   27.8824   56.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5543   27.3009   57.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0863   28.1124   58.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1436   29.5056   58.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6844   30.3060   59.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7468   31.6821   59.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2625   32.2151   58.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7344   31.4760   57.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6639   30.1240   57.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   33.8099   53.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4178   32.7866   54.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4542   34.2740   54.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7959   32.5035   55.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7623   34.6079   53.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1914   34.6181   51.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5023   33.3190   49.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3880   32.0047   49.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9420   32.1651   51.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8891   30.7131   51.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4360   31.5012   55.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587   31.4249   54.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6553   27.2447   55.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5105   26.2103   57.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4664   27.6605   59.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0607   29.8402   60.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1681   32.3250   60.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3080   33.3064   58.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 24 15  1  0
 12  3  1  0
 24 19  1  0
 11  6  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END
> <name>
MCULE-7765351095

> <smiles>
O=C(COc1cccc2cccnc12)N1CCc2ccccc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.16094

> <delta_g>
-11.116

$$$$
MCULE-5644591924
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.4078   32.5051   58.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0686   32.7712   57.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2214   33.0178   56.3435 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.0137   33.2685   55.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9141   33.5434   54.1111 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1670   33.6914   52.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8465   33.5279   53.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7619   33.2584   54.4497 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5705   32.9938   55.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4889   32.9503   54.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7797   32.7494   56.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7929   34.0322   51.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3569   33.0647   50.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6163   33.7720   49.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3965   33.2693   48.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7026   33.9331   47.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2192   35.1066   47.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4290   35.6184   47.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1241   34.9558   48.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5236   32.4467   57.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2070   30.9685   57.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5200   30.2493   58.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2224   28.8884   58.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6037   28.2321   57.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2767   28.9379   56.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5745   30.2984   56.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7074   33.0546   59.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3266   31.4273   58.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4353   32.8406   58.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4966   35.0530   51.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8848   33.9598   51.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2495   32.5787   50.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6763   32.3249   51.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9830   32.3456   49.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7472   33.5299   47.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6727   35.6284   46.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8361   36.5453   47.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0764   35.3655   49.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6354   32.8502   58.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6928   32.9116   56.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0046   30.7618   59.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4767   28.3337   59.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3739   27.1589   57.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7835   28.4226   55.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3103   30.8502   55.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  2  2  0
 26 21  1  0
  8  4  1  0
 19 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-5644591924

> <smiles>
Cc1[n-]c2nc(CCc3ccccc3)nn2c(=O)c1Cc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.54723

> <delta_g>
-13.828

$$$$
MCULE-9518955388
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.3241   30.3652   53.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599   29.1221   54.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8613   28.1287   53.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1336   28.9771   55.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0376   27.7160   56.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3887   27.5733   57.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8392   28.6946   58.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9504   29.9186   57.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119   30.0966   56.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4185   30.8835   58.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087   30.1257   59.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2249   28.7404   59.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3339   30.4964   52.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8525   30.4694   52.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3905   31.6045   54.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7457   32.2129   54.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5771   32.3451   53.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6500   32.9955   54.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4912   33.2440   55.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2339   32.7242   55.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8336   33.3708   53.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0278   33.6932   54.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1640   34.0590   53.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1210   34.1025   51.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9458   33.7704   51.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8875   33.8483   49.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8042   33.4180   52.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6864   26.8448   55.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3088   26.6018   58.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7131   31.0748   55.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6728   30.1695   60.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9618   30.5746   60.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9133   30.5039   53.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0110   31.4004   51.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791   29.6044   51.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2232   29.6040   51.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2327   31.4124   52.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6567   32.3210   54.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1681   31.3622   55.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0699   33.6576   55.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0943   34.3132   53.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0164   34.3997   51.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2532   34.6959   49.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9024   33.9912   49.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4642   32.9149   49.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8717   33.1749   51.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 18 19  2  0
 19 20  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 20 16  1  0
  9  4  1  0
 27 21  1  0
 12  7  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-9518955388

> <smiles>
CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc2c(c1)OCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.55742

> <delta_g>
-16.434

$$$$
MCULE-6784179263
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.2708   32.2155   56.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3506   32.4489   57.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2973   32.1968   58.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5892   32.9007   56.9520 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.7391   33.1396   55.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8395   33.5698   55.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5321   33.6767   53.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3465   34.0916   52.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8118   34.1229   51.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4877   33.7474   51.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6603   33.3312   52.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2153   33.3076   53.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7166   32.9614   54.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4362   32.5222   55.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5502   32.4316   54.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8959   31.7488   56.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7311   29.9335   54.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1948   29.4030   56.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0754   28.0249   56.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981   27.4780   57.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0473   28.3011   58.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1735   29.6696   58.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7614   30.2430   57.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4958   33.1358   59.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3000   31.8217   59.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0574   31.4501   59.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3906   34.3880   52.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4410   34.4463   50.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0871   33.7790   50.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6162   33.0344   51.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1888   32.0598   56.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6867   32.2034   57.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0151   30.7527   54.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5958   30.3089   54.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2434   29.1268   54.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6417   27.3682   55.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3970   26.3980   57.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3821   27.8743   59.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036   30.3142   59.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 23 18  1  0
 14  1  1  0
 13  5  1  0
 12  7  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
M  CHG  1   4  -1
M  END
> <name>
MCULE-6784179263

> <smiles>
Cc1ccccc1Cc1c(C)[n-]c2nc3ccccc3n2c1=O

> <IC50[nM]>


> <minimizedAffinity>
-10.68075

> <delta_g>
-12.408

$$$$
MCULE-2877548184
     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   22.1125   32.6457   57.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0111   33.4891   58.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2637   32.7874   59.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9048   31.5964   59.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309   31.4919   58.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8392   33.1827   55.5999 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2356   32.8949   56.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4094   32.8418   57.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1241   33.9178   51.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6463   33.7622   52.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4560   33.3811   53.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   33.4539   54.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9368   33.8522   54.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5376   34.0454   53.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5103   30.5063   60.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7713   29.2416   59.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1527   28.9479   58.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7983   27.5999   58.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1522   27.1484   57.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8553   28.0500   56.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2339   27.6010   54.9246 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1969   29.3940   56.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8230   30.5133   54.8993 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8457   29.8481   57.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8028   34.4944   57.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377   33.1188   59.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8273   33.1958   55.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1700   34.2584   51.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0577   32.9516   50.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5015   34.6596   50.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5298   33.0850   52.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0802   30.5766   61.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4322   30.5865   60.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0320   26.8893   58.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8803   26.0876   56.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1131   30.9103   57.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  0
  6  7  1  0
  7  8  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  4  5  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  5  1  2  0
 24 17  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 24 36  1  0
M  END
> <name>
MCULE-2877548184

> <smiles>
Cc1cc(NC(=O)c2ccn(COc3ccc(F)c(Cl)c3)n2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.31624

> <delta_g>
-12.646

$$$$
MCULE-3389759296
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   18.0731   28.1364   54.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3783   29.4705   53.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9943   30.1577   54.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3214   29.5078   56.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9537   30.1225   57.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2295   29.4014   58.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8768   28.0616   58.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2517   27.4532   57.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   28.1490   56.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3584   27.4901   55.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3706   25.7002   52.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8612   26.0883   53.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4231   27.3380   53.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2176   27.6041   51.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6142   28.8047   50.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5747   26.5997   51.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6897   24.1517   50.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6917   24.4551   51.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3066   31.5877   54.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5138   32.4583   55.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5393   31.8214   54.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1298   33.1391   54.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2572   33.1214   55.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1977   32.8501   56.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4725   32.9341   56.9397 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9144   32.7411   58.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3729   33.2212   55.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6388   33.3555   54.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2935   33.6974   53.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1427   29.9785   52.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2310   31.1855   57.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7227   29.8904   59.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0883   27.4812   59.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9765   26.3904   57.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8181   25.5189   54.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8828   29.6179   51.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4795   28.5609   50.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7739   29.1243   50.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6825   23.0623   50.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7944   24.5924   49.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5907   24.5806   49.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6509   24.5249   52.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2306   23.6432   52.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0523   31.0380   53.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5021   33.3796   53.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3872   33.9012   54.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2967   32.6128   57.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1310   33.0832   58.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1151   31.6734   58.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8341   33.3195   58.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2526   34.1983   53.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4723   32.7775   53.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6408   34.3698   53.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 11  1  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 11  1  0
 10  1  1  0
 28 23  1  0
  9  4  1  0
  2 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END
> <name>
MCULE-3389759296

> <smiles>
CCn1cc(-c2cc(C(=O)NCc3cn(C)nc3C)c3ccccc3n2)c(C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.83905

> <delta_g>
-13.619

$$$$
MCULE-1932544625
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.2413   30.7515   57.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5932   29.9546   56.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1395   30.5791   55.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212   29.8319   54.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3384   28.4477   54.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7845   27.8247   55.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4038   28.5737   56.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6729   27.7140   53.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2938   26.4630   53.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7351   26.1480   52.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1673   25.0251   51.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7774   25.2649   50.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1019   26.5869   50.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6668   27.0653   51.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3543   28.5347   51.9583 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5337   31.6638   57.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9480   30.8466   58.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2304   31.6591   57.2296 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3882   32.7790   57.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6742   33.4773   56.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7972   33.8568   50.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2575   33.7902   52.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1015   33.9777   53.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6053   33.8845   54.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2578   33.5914   54.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4020   33.3868   53.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9480   33.0625   53.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9115   33.4825   52.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7289   30.0617   58.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4658   31.3381   58.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2699   31.6641   55.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   30.3353   53.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6475   26.7410   55.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7465   28.0720   57.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0502   24.0702   52.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9598   32.3162   56.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2928   32.3366   56.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6547   33.4901   57.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8884   33.9915   50.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5595   32.9225   50.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3395   34.7053   50.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1662   34.2007   53.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2805   34.0430   55.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7361   33.0152   55.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3270   33.8442   53.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7180   32.0910   53.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2428   33.3131   51.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 19  1  0
 19 16  1  0
 16 17  2  0
 16 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5  6  1  0
  6  7  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
  7  2  1  0
 15  8  1  0
 14 10  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-1932544625

> <smiles>
Cc1ccc(OCC(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)c(C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.61505

> <delta_g>
-15.033

$$$$
MCULE-5773466283
     RDKit          3D

 32 35  0  0  0  0  0  0  0  0999 V2000
   21.3986   32.2253   56.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6540   32.5308   57.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7059   32.9527   56.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4955   33.1288   55.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5424   33.5862   54.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3369   33.7656   53.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1254   33.5029   52.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0555   33.0465   53.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2393   32.8573   54.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986   32.3897   55.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1322   33.7425   51.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4857   34.2045   51.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2629   34.2052   52.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5987   32.3935   58.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3164   31.6291   57.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9875   30.1730   57.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4286   29.7180   56.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0927   28.3809   56.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3071   27.4995   57.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8437   27.9650   58.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2006   29.3108   58.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6545   29.6719   60.0349 O   0  0  0  0  0  1  0  0  0  0  0  0
   22.8126   32.4263   58.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5237   33.8028   55.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0873   32.8362   52.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2211   32.1513   55.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9816   33.5482   50.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4275   35.2466   50.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   30.4302   55.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6638   28.0279   55.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0565   26.4348   57.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9957   27.2388   59.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 10  1  1  0
 21 16  1  0
  9  4  1  0
 13  6  1  0
  2 23  1  0
  5 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-5773466283

> <smiles>
O=C(c1cnc2cc3c(cc2c1)OCO3)c1ccccc1[O-]

> <IC50[nM]>


> <minimizedAffinity>
-10.24258

> <delta_g>
-12.506

$$$$
MCULE-4763389893
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   20.7931   30.0661   59.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1942   29.3907   58.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8614   28.0396   58.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2534   27.4368   57.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9601   28.1439   56.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3546   27.4915   55.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0105   28.1519   54.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3203   29.4901   53.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9846   30.1568   55.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2990   29.5054   56.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8959   30.1204   57.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3209   27.3440   53.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6832   26.1357   53.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0394   25.3800   52.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0432   25.8531   51.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6319   27.0080   50.7909 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2438   27.7209   51.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3384   31.5678   54.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623   32.4234   54.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6640   31.7923   54.4204 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1544   33.0856   54.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4484   33.5977   54.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3649   33.2241   53.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3900   29.6115   60.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8863   29.9452   59.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5423   31.1369   59.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0773   27.4456   59.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9993   26.3677   57.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0489   30.0181   53.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1288   31.1950   57.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6915   25.7801   54.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5418   24.4325   52.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5389   25.2553   50.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7168   28.6719   51.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3216   30.9998   54.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1192   33.4561   54.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5409   34.6544   54.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0955   33.3089   55.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3966   34.0071   52.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9259   32.5481   52.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  1  0
  8  9  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
 17 12  1  0
 23 21  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
M  END
> <name>
MCULE-4763389893

> <smiles>
Cc1ccc2nc(-c3cccnc3)cc(C(=O)NC3CC3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.14838

> <delta_g>
-10.929

$$$$
MCULE-9227998278
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   24.4428   33.9980   51.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2366   34.2050   53.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7547   33.8997   54.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4653   33.3798   54.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6736   33.1739   53.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1578   33.4803   52.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9672   33.0631   55.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7577   32.8235   56.9273 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8608   32.5732   57.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6131   32.6844   57.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6186   32.9801   56.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4708   32.4498   58.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6404   31.1329   59.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1187   29.9647   58.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6677   30.1473   56.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2061   29.0615   56.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945   27.7849   56.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6452   27.5923   58.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1073   28.6765   58.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0348   34.3385   50.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6593   33.5811   49.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8516   34.0266   48.6164 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5018   33.9809   48.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0161   34.2834   47.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2518   34.6125   52.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3938   34.0694   55.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6581   32.7661   53.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5222   33.3119   51.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4114   33.2758   59.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5488   32.3971   57.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7091   30.9751   59.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0646   31.1954   60.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6776   31.1525   56.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8510   29.2134   55.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8298   26.9299   56.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6367   26.5846   58.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4648   28.5189   59.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5979   33.7651   49.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8258   32.5142   49.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2436   33.7696   49.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4776   34.3181   47.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 23 21  1  0
 21 20  1  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 11  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
 11  7  1  0
 19 14  1  0
  2 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
M  END
> <name>
MCULE-9227998278

> <smiles>
NC(=O)COc1ccc(-c2noc(CCc3ccccc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.56812

> <delta_g>
-10.169

$$$$
MCULE-5898812552
     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
   19.4394   27.1251   57.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4572   28.2577   56.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1461   28.5430   55.6973 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.2066   29.8003   55.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5533   30.8011   55.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8929   30.6567   57.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   31.7175   58.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   31.4677   59.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5052   30.1648   60.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1535   29.1127   59.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8442   29.3621   57.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814   32.1748   55.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9817   32.6262   54.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8996   32.8744   55.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1796   33.2926   55.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5165   33.4628   54.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7998   33.8823   53.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1047   34.0433   52.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1310   33.7865   51.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8566   33.3688   51.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5248   33.1990   53.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2846   32.7933   53.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2715   32.7456   57.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8193   32.2998   60.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7494   29.9667   61.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1188   28.0843   59.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9896   32.1406   54.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1626   32.8925   56.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6171   32.7419   57.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9246   33.4889   56.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5670   34.0844   54.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1092   34.3714   52.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3624   33.9115   50.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0958   33.1692   51.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 22 13  1  0
 11  6  1  0
 21 16  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-5898812552

> <smiles>
O=c1[n-]nc(Cc2ccc3ccccc3n2)c2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.59691

> <delta_g>
-9.905

$$$$
MCULE-8211271807
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.4995   31.7451   52.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4261   31.9697   53.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4158   32.6052   54.4023 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6518   33.1152   53.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5819   33.4649   54.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8323   33.9794   54.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1715   34.1551   53.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2513   33.8146   52.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9915   33.2955   52.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5742   33.9884   50.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7620   34.3453   49.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4678   34.3903   48.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7445   34.0557   49.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8215   33.8104   50.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1899   31.5972   54.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2235   30.6087   53.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6544   29.3035   53.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7988   28.3909   52.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5024   28.7690   52.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   30.0597   52.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9158   30.9743   53.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5617   31.1766   55.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9347   32.1513   56.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2805   31.7870   58.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2511   30.4477   58.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8692   29.4715   57.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5216   29.8320   56.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2194   32.7156   55.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3237   33.3324   56.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5522   34.2470   55.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1577   34.5595   52.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2690   33.0298   51.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6859   34.5603   49.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6272   32.5400   54.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6783   28.9974   53.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1495   27.3720   52.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282   28.0497   52.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0373   30.3596   52.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5601   31.9937   53.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9544   33.2115   56.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5766   32.5586   58.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5293   30.1612   59.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8415   28.4144   57.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2135   29.0563   55.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9  4  1  0
 21 16  1  0
 27 22  1  0
 14 10  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-8211271807

> <smiles>
O=C(Nc1cccc(-n2cnnn2)c1)C(c1ccccc1)c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.70478

> <delta_g>
-13.444

$$$$
MCULE-6654294592
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.6658   30.8577   55.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5082   29.8062   56.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1153   28.6850   55.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8529   29.9986   57.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0365   31.2684   58.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4010   31.3781   59.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5897   30.2124   60.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4523   28.9682   59.6942 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0943   28.8898   58.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0139   32.2432   55.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3276   34.0512   49.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1329   33.8493   51.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1660   34.1182   52.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9676   33.9581   53.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7368   33.5375   54.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6076   33.4032   55.4065 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.4359   33.0289   55.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2419   32.9218   57.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2872   32.7062   55.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4240   32.8455   53.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7040   33.2846   53.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8945   33.4420   51.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6906   30.5289   53.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3097   30.2911   53.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9810   29.0994   52.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6879   28.9046   52.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7601   29.9137   52.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0323   31.0794   52.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2999   31.2367   53.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8954   32.1687   57.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5361   32.3642   59.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8681   30.3061   61.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9900   27.8922   57.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1342   32.2888   56.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2021   32.9028   55.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0824   34.8340   49.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6682   33.1106   49.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3752   34.3575   49.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1425   34.4582   51.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7994   34.1678   54.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5818   32.6310   53.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0620   33.2432   51.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1522   31.3634   53.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2689   29.6014   53.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7426   28.3177   52.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4095   27.9734   51.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7392   29.7568   51.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5466   32.1732   53.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 10  1  0
 10  1  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 21 15  1  0
 29 24  1  0
  9  4  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  CHG  1  16  -1
M  END
> <name>
MCULE-6654294592

> <smiles>
Cc1ccc2[n-]c(=O)c(CN(Cc3cccnc3)C(=O)c3cccnc3)cc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.57592

> <delta_g>
-12.211

$$$$
MCULE-1663796634
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   24.3264   32.9281   56.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3596   33.1400   56.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0631   33.2053   56.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5523   33.3536   54.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5600   33.0473   53.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7964   33.2563   52.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0245   33.7639   51.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0149   34.0514   52.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7849   33.8448   54.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2684   33.9778   50.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5213   33.6984   49.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7533   33.8996   48.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7353   34.3855   47.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4863   34.6700   48.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2554   34.4672   49.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7530   33.1182   57.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3452   32.5856   58.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3440   31.1937   58.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6777   30.8420   59.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5404   29.4784   60.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1208   29.0201   58.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8042   27.7128   58.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3469   27.5430   57.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1692   28.6709   56.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4773   29.9063   56.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9599   30.0735   58.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2930   33.3188   55.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5937   32.6421   53.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0061   33.0188   51.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9870   34.4453   52.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5774   34.0698   54.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3327   33.3151   50.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7409   33.6739   48.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9174   34.5442   46.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6806   35.0547   47.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2648   34.6944   49.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4812   32.4456   58.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8043   34.1375   58.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8605   33.2403   58.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8035   32.5768   57.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9317   26.8456   59.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1025   26.5295   56.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7885   28.5147   55.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3505   30.7750   56.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 26 18  1  0
  9  4  1  0
 26 21  1  0
 15 10  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-1663796634

> <smiles>
O=C(NCCc1nnc2ccccn12)c1ccc(-c2ccccc2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.91405

> <delta_g>
-15.791

$$$$
MCULE-2300200318
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.6380   30.9146   53.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9568   31.3492   54.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2167   32.5838   54.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   33.4461   54.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6423   33.1866   55.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7754   33.5615   54.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9387   34.0442   54.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7283   34.2328   53.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0342   33.8662   52.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3355   33.8409   51.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4120   33.3905   50.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1084   32.9256   50.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8206   32.9523   51.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7791   33.4233   52.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7722   30.5882   54.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2139   29.7067   56.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9794   28.3227   56.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3835   27.5346   57.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0247   28.1178   58.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2656   29.4895   58.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8649   30.2792   57.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9017   29.8473   53.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7451   30.4109   53.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9857   29.7020   52.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3741   28.4242   52.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264   27.8546   52.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2865   28.5612   53.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6271   32.9049   55.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4076   33.2953   53.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0024   34.4756   54.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7025   33.7799   56.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7174   32.1110   55.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3155   34.1866   50.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6490   33.3740   49.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3682   32.5572   49.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8411   32.6069   52.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1126   31.3603   55.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4714   27.8537   55.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1951   26.4509   57.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3403   27.4962   59.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7722   29.9515   59.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0610   31.3615   57.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4331   31.4225   53.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0779   30.1547   52.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717   27.8662   51.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8383   26.8475   52.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1990   28.1059   53.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 14  6  1  0
 21 16  1  0
 27 22  1  0
 14  9  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-2300200318

> <smiles>
O=C(NCCc1nnc2ccccn12)C(c1ccccc1)c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.92307

> <delta_g>
-12.958

$$$$
MCULE-4896210140
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.8201   30.8543   54.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8572   29.5247   55.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4926   28.5898   54.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3898   29.1656   56.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3805   27.8198   57.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8372   27.4901   58.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2810   28.3957   59.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2675   29.6937   58.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8190   30.1293   57.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3693   31.9878   55.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5499   33.8768   50.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156   33.6755   51.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9673   33.9959   53.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5434   33.8360   54.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2601   33.3643   54.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9099   33.2308   55.9621 N   0  0  0  0  0  2  0  0  0  0  0  0
   21.6929   32.7794   56.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3131   32.6155   57.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7090   32.4478   55.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0724   32.5837   53.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4106   33.0604   53.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8272   33.2179   52.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3189   31.1503   53.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2431   30.6788   52.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2551   31.2840   51.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1317   30.8267   50.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9707   29.7708   50.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9915   29.1565   51.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1338   29.6306   52.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0215   27.0461   56.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8395   26.4289   58.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6350   30.4469   59.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8021   31.1993   57.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4825   31.6793   56.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6684   32.8289   55.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5478   34.3393   50.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5882   32.9046   50.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8328   34.5344   50.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9782   34.3765   52.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2354   34.0870   55.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3665   32.3375   53.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1337   32.9791   51.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3449   30.6551   53.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2383   32.2439   53.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5733   32.1195   51.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1575   31.2918   49.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6615   29.4111   49.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1422   29.1561   53.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 10  1  0
 10  1  1  0
  1 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 12  1  0
 21 15  1  0
 29 24  1  0
  9  4  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  CHG  1  16  -1
M  END
> <name>
MCULE-4896210140

> <smiles>
Cc1ccc2[n-]c(=O)c(CN(Cc3cccnc3)C(=O)c3ccncc3)cc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.63984

> <delta_g>
-11.992

$$$$
MCULE-7953426780
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   24.6834   33.9154   52.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6695   34.1313   53.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1816   33.9259   54.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9333   33.5967   54.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6242   33.1888   55.6290 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6774   33.0085   54.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2675   33.2345   53.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5573   33.5667   53.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7987   34.7402   47.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3936   34.4154   48.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8034   34.4467   50.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8299   34.0517   51.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9547   33.8014   50.3589 N   0  0  0  0  0  2  0  0  0  0  0  0
   25.6806   34.0296   49.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2304   32.6338   54.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9730   31.9363   55.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1398   30.6601   55.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145   29.6357   56.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0930   28.2869   56.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3346   27.3426   57.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9000   27.7368   58.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2250   29.0750   58.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9841   30.0207   57.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8422   35.2624   47.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4861   35.3882   47.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6253   33.8116   47.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7713   34.7188   50.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6130   33.5421   54.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9699   31.9493   53.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9413   31.6740   56.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4025   32.6331   56.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0750   30.9328   55.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4147   30.2021   54.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6470   27.9702   55.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0785   26.2862   57.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0896   26.9923   59.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6719   29.3865   59.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2433   31.0756   57.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  6  7  2  0
  7  8  1  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  8  1  1  0
  8  4  1  0
 23 18  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  CHG  1  13  -1
M  END
> <name>
MCULE-7953426780

> <smiles>
Cc1cc(-c2nnc3sc(CCCc4ccccc4)nn23)[n-]n1

> <IC50[nM]>


> <minimizedAffinity>
-11.08941

> <delta_g>
-14.935

$$$$
MCULE-9981301816
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   22.3140   32.7875   55.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5054   33.0264   56.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6241   32.8269   57.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8538   33.0878   58.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6513   32.4371   58.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4917   32.2064   57.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   32.3747   56.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7267   33.1924   54.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1248   33.0060   54.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1189   33.3473   53.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3904   33.8085   53.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3647   34.1497   52.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0883   34.0389   51.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8400   33.5855   51.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   33.2445   52.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3135   31.7940   58.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0431   30.3783   58.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3384   29.4605   59.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7718   29.7103   60.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0688   28.1545   59.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6501   28.3537   57.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2951   27.3591   57.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9193   27.7527   55.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9128   29.1153   55.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4525   29.5643   53.7665 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.2743   30.1085   56.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6349   29.6874   57.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9933   32.9468   59.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6320   33.4235   57.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1036   33.2755   54.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6313   34.1112   53.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3939   32.3307   53.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6252   33.9035   54.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3509   34.5062   53.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8522   34.3082   50.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6139   33.4948   50.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8888   32.8863   51.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5277   32.0555   59.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4264   32.3246   58.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3069   26.2992   57.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6266   26.9925   54.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2713   31.1738   56.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  6  7  2  0
 15 10  1  0
  7  1  1  0
 27 17  1  0
 27 21  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-9981301816

> <smiles>
CN(c1ccccc1)c1nc(N)nc(Cn2c(=O)oc3ccc(Cl)cc32)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.68826

> <delta_g>
-17.942

$$$$
MCULE-8396007285
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   21.9811   32.9031   56.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4054   32.9989   56.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6501   32.8007   58.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4641   33.2291   56.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2759   33.4037   54.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1679   33.6629   53.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4213   33.7605   52.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1141   33.5352   52.8569 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0081   33.3287   54.1961 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8576   33.0795   54.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5681   33.0244   54.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8445   32.6779   57.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2959   27.1046   58.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6693   28.5446   57.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3287   29.2147   56.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7037   30.5467   56.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4477   31.2293   57.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7836   30.5539   58.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4081   29.2220   58.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0449   34.0947   51.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449   33.3839   50.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7477   32.3088   49.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2774   34.0699   49.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3748   33.4368   48.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6396   34.4723   47.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2809   35.6584   47.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6133   36.6045   46.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3023   36.3705   46.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6598   35.1878   46.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3258   34.2406   47.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9210   33.3912   58.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5382   31.7356   58.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6688   33.1314   58.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7212   32.9882   54.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4819   33.9197   53.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5586   32.1250   53.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9670   33.2299   56.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1969   33.0296   58.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2379   26.8809   59.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3186   26.9139   57.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0574   26.4630   57.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7606   28.6888   55.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4121   31.0650   55.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3491   31.0786   59.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6960   28.7024   59.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9805   35.1811   51.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0946   33.7667   51.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1223   35.0536   49.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9501   32.7876   48.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6412   32.8427   49.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3182   35.8447   47.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1222   37.5356   46.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7749   37.1187   45.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6269   35.0006   46.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8165   33.3059   47.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 12  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 10  1  2  0
  9  5  1  0
 30 25  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END
> <name>
MCULE-8396007285

> <smiles>
Cc1ccc(Cc2c(C)nc3nc(CC(=O)NCc4ccccc4)nn3c2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.86634

> <delta_g>
-14.631

$$$$
MCULE-9888177120
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   23.7558   32.8157   58.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4500   32.9943   56.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4807   33.1724   56.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2366   33.3487   54.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0896   33.5632   53.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2922   33.6927   52.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9901   33.4753   52.8199 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9406   33.3162   54.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8186   33.1233   54.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4909   33.1351   54.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9983   32.9627   56.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8572   33.9415   51.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4543   32.8695   50.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7759   31.6863   50.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7177   33.2960   49.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2284   32.3052   48.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9234   32.7737   47.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0277   34.0385   46.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0815   34.8766   47.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3691   34.6876   48.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9078   32.7117   57.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5079   31.2590   57.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7091   30.6462   56.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3106   29.3140   56.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6978   28.5867   57.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2056   26.9472   57.9375 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.4755   29.1822   58.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8737   30.5150   58.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9591   33.2810   58.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8122   31.7426   58.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7181   33.2938   58.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6794   33.1423   55.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4194   34.0339   53.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4034   32.2377   53.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4962   34.9160   50.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9537   33.9266   51.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9874   32.1567   47.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0371   31.3623   48.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6113   32.0166   46.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1918   32.9030   48.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9984   34.6477   46.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7567   35.9185   47.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2078   35.3380   49.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4626   34.9495   49.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2574   33.0761   58.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0163   33.2416   56.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3939   31.2209   55.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6925   28.8410   55.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7761   28.6048   59.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4794   30.9855   59.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 11  2  1  0
 28 22  1  0
  8  4  1  0
 20 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-9888177120

> <smiles>
Cc1nc2nc(CC(=O)N3CCOCC3)nn2c(C)c1Cc1ccc(Cl)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.25171

> <delta_g>
-11.529

$$$$
MCULE-3516363481
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.7174   32.2120   56.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7741   32.9770   56.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4595   33.6758   55.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1541   33.6645   54.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4404   33.2580   53.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0526   33.2175   52.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3946   33.5864   51.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1070   33.9915   53.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4915   34.0307   54.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0653   33.5477   50.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2640   34.1974   49.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2520   33.6580   48.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8130   34.5452   47.9031 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6028   35.6315   48.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5161   35.4649   49.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7824   33.2610   57.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4588   32.5530   57.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4043   31.2683   58.3276 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8005   31.0689   59.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6256   29.7370   59.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1027   29.0999   58.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7296   27.7717   58.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2351   27.4623   57.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1129   28.4568   56.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6382   28.1378   55.0269 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711   29.7793   56.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9682   30.0811   57.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6212   34.2728   55.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3843   32.9666   53.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4755   32.8937   51.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1634   34.2824   52.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0677   34.3531   55.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0359   34.0605   50.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1936   32.4936   50.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8618   32.6358   48.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4944   36.5771   47.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2006   32.9097   58.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5977   34.3448   57.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6379   33.1874   58.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3629   32.3751   56.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1895   31.8382   60.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8504   29.2518   60.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8268   26.9862   59.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9426   26.4292   56.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3681   30.5580   55.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 27 18  1  0
  9  4  1  0
 27 21  1  0
 15 11  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-3516363481

> <smiles>
O=C(CCn1ccc2ccc(F)cc21)Nc1ccc(Cn2cncn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.86345

> <delta_g>
-10.315

$$$$
MCULE-3367254714
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.6166   32.9322   54.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2137   33.2045   53.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4949   33.5398   53.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6235   33.8987   52.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5958   34.1321   53.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0992   33.9052   54.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8595   33.5502   54.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5484   33.0961   55.7991 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.7761   34.0112   51.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7529   34.3778   50.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3602   34.3522   49.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6484   33.9698   49.2684 N   0  0  0  0  0  2  0  0  0  0  0  0
   25.9134   33.7713   50.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7611   34.6482   47.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2548   34.9685   47.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9021   36.2075   47.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3897   33.7795   47.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1751   32.4887   54.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7524   32.1375   55.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7498   29.1050   57.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2466   28.1542   56.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8888   28.5314   55.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0299   29.8567   55.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5409   30.8139   55.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8912   30.4289   57.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4492   30.0181   59.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1356   28.8747   58.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7117   34.6284   50.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2892   35.5143   47.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8722   33.7296   47.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0225   35.1924   48.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6644   37.0424   47.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7580   36.4814   46.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0303   35.9896   46.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0142   33.2634   48.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5401   34.1384   46.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9926   33.0816   46.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0446   31.6123   53.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5605   33.3456   54.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1315   27.1084   57.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4923   27.7785   54.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7375   30.1446   54.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2856   31.1822   57.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787   29.7611   60.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4719   30.3514   59.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7396   30.8265   59.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 19 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 12  1  0
 12 13  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 24 25  2  0
 25 20  1  0
  8  1  1  0
  7  3  1  0
 13  9  2  0
 10 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  CHG  1  12  -1
M  END
> <name>
MCULE-3367254714

> <smiles>
COc1cccc(OCc2nn3c(-c4cc(CC(C)C)[n-]n4)nnc3s2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.64052

> <delta_g>
-15.581

$$$$
MCULE-3596441616
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   24.6439   33.9024   52.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6161   34.1591   53.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1290   33.9349   54.9804 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8951   33.5568   54.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5954   33.0916   55.8244 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6628   32.8907   54.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2519   33.1561   53.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5266   33.5237   53.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3493   34.3534   49.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7546   34.3935   50.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7814   34.0151   51.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9095   33.7608   50.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6359   33.9641   49.2693 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.7430   34.6620   47.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7688   36.0395   47.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2218   34.8864   47.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4907   33.6029   47.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2287   32.4282   54.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7780   32.2142   55.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6380   30.9255   56.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0991   30.7092   57.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0267   29.4417   58.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928   28.3885   57.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4222   27.1713   57.8915 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0311   28.5841   56.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0998   29.8559   55.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199   34.6607   50.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9427   33.8207   47.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1967   35.5979   47.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   36.8828   47.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6077   36.3604   46.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9358   35.7036   46.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9725   35.1545   48.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1808   33.0589   48.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6025   33.8583   46.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1634   32.9692   46.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5875   33.1921   53.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1719   31.4584   53.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5227   31.5468   58.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3892   29.2787   59.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6124   27.7411   55.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7297   30.0140   54.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 14  1  0
 14  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  6  7  2  0
  7  8  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  8  1  1  0
  8  4  1  0
 26 20  1  0
 10 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
M  CHG  1  13  -1
M  END
> <name>
MCULE-3596441616

> <smiles>
CC(C)Cc1cc(-c2nnc3sc(COc4ccc(F)cc4)nn23)n[n-]1

> <IC50[nM]>


> <minimizedAffinity>
-10.57691

> <delta_g>
-14.122

$$$$
MCULE-4407877278
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   19.4120   30.8046   51.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0165   29.3326   52.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2139   29.1127   53.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7362   29.9708   54.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5713   31.4117   54.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5493   31.7514   52.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1383   29.4321   55.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367   27.9969   56.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1956   27.5210   57.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8453   28.3779   58.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2869   28.2140   59.3883 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8291   29.4111   59.7990 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7144   30.2769   58.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0913   29.6650   57.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7547   30.2312   56.5492 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1411   31.7096   58.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9783   32.6270   58.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3139   31.9059   57.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2075   32.3936   52.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9039   31.0813   52.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7120   30.1678   52.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6180   33.8881   52.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9632   34.1023   53.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0732   33.7491   54.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8381   33.1837   54.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4761   32.9641   52.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3749   33.3194   51.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9775   33.6761   49.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3963   34.1891   50.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2187   31.0073   50.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4074   29.0086   51.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9440   28.7471   52.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1580   29.3606   53.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3010   28.0596   53.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6239   31.7373   54.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4257   31.9310   54.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109   31.6913   52.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9644   32.7637   52.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3260   27.3462   55.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9853   26.4763   57.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4667   31.9785   59.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4969   33.0068   59.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3571   33.4721   57.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2445   32.0619   57.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2380   32.0606   58.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4221   31.0134   57.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1255   32.7850   57.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4062   33.0377   52.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9362   34.5492   53.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3454   33.9165   55.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1417   32.9077   54.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1041   33.1509   50.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2891   32.8329   49.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4639   34.4672   49.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8554   33.3312   49.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 13 14  1  0
 14 15  1  0
  4  5  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
  6  1  1  0
 15  7  2  0
 14 10  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
  9 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
M  END
> <name>
MCULE-4407877278

> <smiles>
COc1cccc(NC(=O)C2CCN(c3ccc4nnc(C(C)C)n4n3)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.29574

> <delta_g>
-17.831

$$$$
MCULE-1253706608
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   24.2755   33.6133   52.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3622   34.0604   53.5872 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1774   33.8483   54.8787 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9249   33.3459   55.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2902   33.2388   53.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8911   32.8746   53.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4052   32.2583   49.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3549   33.4265   48.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2644   34.6655   49.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2350   34.7488   50.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3059   33.5871   51.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3740   32.3433   50.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4121   30.8322   47.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4872   30.9853   48.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3338   32.9821   56.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0326   32.9670   57.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1754   32.5820   58.5710 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0066   32.3846   58.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0206   32.6299   56.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7215   31.9649   58.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2700   30.5952   58.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7115   30.4179   56.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2815   29.1568   56.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4027   28.0622   57.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9518   28.2270   58.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3818   29.4872   59.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3280   32.7280   54.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4267   33.6818   52.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8792   31.9434   52.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3864   33.3732   47.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2158   35.5851   48.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1559   35.7307   51.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4033   31.4202   51.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9393   29.8683   47.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8131   31.6504   47.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4258   30.8594   47.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8412   31.9506   59.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9550   32.6857   58.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119   31.2789   56.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8464   29.0267   55.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0651   27.0682   56.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0464   27.3627   59.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8111   29.6123   60.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  1  0
  4  5  2  0
  5  6  1  0
 11 12  2  0
 12  7  1  0
  5  1  1  0
 19 15  1  0
 26 21  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-1253706608

> <smiles>
COc1cccc(-n2nnc(-c3nnc(Cc4ccccc4)o3)c2C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.84218

> <delta_g>
-14.615

$$$$
MCULE-1170914461
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   23.0283   32.3652   57.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501   32.6632   56.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7785   33.1678   55.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7706   33.4157   54.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0812   33.8000   54.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0059   34.0223   53.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6261   33.8597   52.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3116   33.5037   51.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3932   33.2687   53.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8519   33.3575   50.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7546   33.9427   49.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1893   33.5509   50.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5895   34.0729   51.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6803   32.5659   57.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5606   31.3278   58.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9429   31.1917   59.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7079   29.8906   59.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1570   29.2070   58.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7268   27.8803   58.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2195   27.5116   57.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1410   28.4466   56.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6536   28.0728   55.0927 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5578   29.7663   56.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0657   30.1293   57.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8104   33.3886   55.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3890   33.9289   55.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0347   34.3261   53.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3652   32.9658   52.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4966   33.5917   48.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6665   35.0376   49.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2684   32.4539   50.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8476   33.9674   49.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6654   33.4073   58.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8363   32.5901   56.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3636   31.9841   60.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9104   29.4567   60.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7899   27.1418   59.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8823   26.4790   57.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4911   30.4968   55.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 24 15  1  0
  9  4  1  0
 24 18  1  0
 13  7  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
M  END
> <name>
MCULE-1170914461

> <smiles>
O=C(Cn1ccc2ccc(F)cc21)Nc1ccc2c(c1)OCCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.60233

> <delta_g>
-7.614

$$$$
MCULE-5943209457
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   23.0898   32.8990   56.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8494   32.8191   57.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0214   32.4624   58.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8121   32.3461   58.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7734   32.6302   56.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3686   34.2256   50.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0542   33.8568   52.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7963   33.3477   52.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4918   33.0355   53.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4336   33.2336   55.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6877   33.7599   54.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9931   34.0731   53.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5309   32.0200   58.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2239   30.6150   58.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4381   29.6938   59.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8610   29.9389   60.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0982   28.4016   59.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6983   28.6116   57.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2747   27.6335   56.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9193   28.0337   55.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0039   29.3896   55.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5876   29.7919   53.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4251   30.3636   56.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7675   29.9373   57.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0822   35.0627   50.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8106   33.3596   50.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4436   34.5249   50.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0414   33.1918   51.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5003   32.6292   54.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4398   33.9283   55.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9789   34.4926   53.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6075   32.3030   59.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7259   32.5785   58.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2180   26.5789   57.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5678   27.2810   54.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7978   30.5551   53.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4542   30.2034   53.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2059   28.9117   53.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799   31.4262   55.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  1  1  0
 24 14  1  0
 24 18  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
M  END
> <name>
MCULE-5943209457

> <smiles>
Cc1ccc(-c2nnc(Cn3c(=O)oc4ccc(C)cc43)o2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.93315

> <delta_g>
-16.346

$$$$
MCULE-1757377347
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   23.1394   33.1117   56.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9024   33.0022   57.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   32.7500   58.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8426   32.7225   57.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8064   32.9627   56.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4727   34.1440   50.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1439   33.8512   51.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8781   33.3737   52.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5612   33.1329   53.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4982   33.3721   54.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7598   33.8668   54.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0778   34.1087   52.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5582   32.5090   58.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3855   31.1131   58.7494 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6706   30.5686   59.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4583   29.2732   59.9863 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0149   28.9651   58.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6393   27.7248   58.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2137   27.6676   56.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1618   28.8223   56.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5340   30.0694   56.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9590   30.1030   57.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2935   34.8749   50.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7802   33.2152   50.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5856   34.5566   50.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1268   33.1863   51.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5634   32.7507   53.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5083   34.0670   55.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0699   34.5045   52.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5404   33.1160   59.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7404   32.8055   57.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0332   31.1452   60.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6784   26.8137   58.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9168   26.7019   56.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8215   28.7507   55.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4944   30.9810   55.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  4  5  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  1  1  0
 22 14  1  0
 22 17  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
M  END
> <name>
MCULE-1757377347

> <smiles>
Cc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.72116

> <delta_g>
-13.374

$$$$
MCULE-3615300359
     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   21.0670   32.6831   53.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5899   31.4387   52.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2536   30.5004   52.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2927   33.7983   51.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0517   34.0504   52.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4895   33.8485   54.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1721   33.3965   54.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4011   33.1403   53.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9706   33.3444   51.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9130   34.4755   49.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8361   33.9966   50.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0227   33.7660   50.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0916   31.3304   53.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7381   31.2612   54.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8004   29.9086   55.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3027   28.7901   54.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7626   28.7730   53.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4724   27.6431   55.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0601   28.1510   56.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4110   27.4123   57.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9831   28.1015   58.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1831   29.4944   58.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8865   30.3118   59.8084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8210   30.2255   57.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2624   29.5164   56.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3660   33.3525   53.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0884   34.4066   52.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0866   34.0462   55.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7404   33.2418   55.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3728   33.1460   51.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0224   34.9376   49.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4348   35.2166   48.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6076   33.6221   48.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6050   32.2114   52.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7409   30.4073   52.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4472   31.8840   55.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7076   31.6255   54.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2476   26.3252   57.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2791   27.5518   59.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9742   31.3132   57.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  8  9  2  0
  9  4  1  0
 25 15  1  0
 25 19  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-3615300359

> <smiles>
CC(=O)c1cccc(NC(=O)CCn2c(=O)oc3ccc(Cl)cc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.73026

> <delta_g>
-14.153

$$$$
MCULE-4481374295
     RDKit          3D

 34 36  0  0  0  0  0  0  0  0999 V2000
   20.4880   32.2928   58.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2907   30.9129   58.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6173   30.3590   59.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0943   30.9590   60.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3527   28.9825   59.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8894   28.7519   58.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5098   27.5253   57.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0796   27.4823   56.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0439   28.6562   55.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5124   28.5667   54.1275 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4326   29.8903   56.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8488   29.8987   57.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9581   32.6024   57.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5332   33.1517   56.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2016   32.9219   56.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2953   32.9379   55.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5830   33.8345   51.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4739   33.7290   52.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5248   33.2335   53.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0615   33.4530   54.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2599   34.0425   54.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5166   34.2149   53.4059 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1260   32.9389   58.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9295   32.4782   57.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5439   26.6174   58.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7668   26.5247   56.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4076   30.8096   55.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5639   31.7285   58.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2401   33.4801   58.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1877   33.0936   56.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3517   34.5779   50.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8637   32.8566   50.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6150   34.1479   50.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5613   32.7692   53.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 14  1  0
 14 15  1  0
 15 16  2  0
 15 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 12  2  1  0
 12  6  1  0
  1 23  1  0
  1 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
M  END
> <name>
MCULE-4481374295

> <smiles>
Cc1cc(NC(=O)CCn2c(=O)oc3ccc(Cl)cc32)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.27211

> <delta_g>
-14.652

$$$$
MCULE-4032372718
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   21.6214   33.1064   54.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1447   33.2575   52.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4585   33.5676   53.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5446   33.8404   52.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5853   34.0767   53.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1816   33.9525   54.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9190   33.6499   54.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6715   33.3230   55.5777 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5611   33.8655   50.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6885   32.6863   50.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6961   32.7518   48.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5759   33.9878   48.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4529   35.1109   48.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4433   35.0759   50.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1842   32.7366   54.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9981   31.9187   55.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2202   30.6194   55.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9163   27.7887   58.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3199   27.3709   57.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0894   28.2875   56.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502   29.6326   56.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540   30.0416   57.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2836   29.1232   58.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7817   31.7182   50.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7962   31.8350   48.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5784   34.0718   47.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   36.0895   48.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8318   32.1432   53.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6057   33.6664   54.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4489   32.5294   56.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9982   31.6444   56.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5513   30.1705   54.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1472   30.8587   55.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0969   27.0658   59.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0305   26.3175   57.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6215   27.9519   55.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3489   31.0931   57.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7550   29.4532   59.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 17 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8  1  1  0
  7  3  1  0
 14  9  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
M  END
> <name>
MCULE-4032372718

> <smiles>
c1ccc(CCCc2nn3c(-c4ccccn4)nnc3s2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.57328

> <delta_g>
-13.452

$$$$
MCULE-6562974937
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   24.6374   33.8858   52.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6103   34.1423   53.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1209   33.9321   54.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8869   33.5545   54.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5817   33.1226   55.8317 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6556   32.8719   54.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2522   33.1069   53.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5240   33.4922   53.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3308   34.4116   49.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7490   34.4452   50.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7744   34.0335   51.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8919   33.7712   50.5637 N   0  0  0  0  0  2  0  0  0  0  0  0
   25.6133   34.0049   49.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1663   36.1456   47.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7298   34.7540   47.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049   34.6476   47.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103   32.4546   54.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   32.2367   55.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6773   30.9402   56.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1140   29.9160   55.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9950   28.6288   55.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4400   28.3726   57.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3225   27.1383   57.7501 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057   29.3790   58.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1247   30.6632   57.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7225   34.7299   50.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3642   36.7765   48.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0813   36.0619   46.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3674   36.5995   46.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1013   34.0228   47.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8670   34.6240   48.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7629   35.5171   47.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8879   33.7252   47.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5738   33.2473   54.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0675   31.5202   53.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7643   30.1223   54.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5506   27.8216   55.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3565   29.1663   59.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5741   31.4649   58.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
 15  9  1  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6  7  2  0
  7  8  1  0
 11 12  1  0
 12 13  1  0
 13  9  2  0
  8  1  1  0
  8  4  1  0
 25 19  1  0
 10 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
 25 39  1  0
M  CHG  1  12  -1
M  END
> <name>
MCULE-6562974937

> <smiles>
CC(C)c1cc(-c2nnc3sc(COc4ccc(F)cc4)nn23)[n-]n1

> <IC50[nM]>


> <minimizedAffinity>
-10.58496

> <delta_g>
-13.707

$$$$
MCULE-3200957688
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   22.4397   33.0299   54.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0848   32.9112   54.5395 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6211   32.6457   55.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6323   32.5726   56.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7160   32.3290   58.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9424   32.3714   58.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0107   32.6340   57.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0373   32.8671   56.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8053   32.8284   56.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5467   34.1413   50.2193 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8042   33.8760   51.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5166   33.3828   51.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7434   33.1065   52.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2600   33.3245   53.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5638   33.8238   53.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3332   34.0984   52.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5933   32.0759   58.8821 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6011   30.8242   59.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1730   29.6828   58.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6915   29.9535   57.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2726   28.8922   56.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3355   27.5964   57.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8143   27.4110   58.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2270   28.4173   59.2283 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5543   32.4988   55.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9830   32.6608   58.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1075   33.2106   50.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7223   32.7153   52.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9829   34.0001   54.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3555   34.4898   52.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8015   32.7331   58.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6157   30.6300   60.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9012   30.8994   60.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6432   30.9873   57.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8950   29.0777   55.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0132   26.7404   56.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8615   26.3843   58.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  1  0
  9  4  1  0
 24 19  1  0
  3 25  1  0
  7 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END
> <name>
MCULE-3200957688

> <smiles>
Fc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.13743

> <delta_g>
-10.708

$$$$
MCULE-3950761319
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.7370   32.1428   57.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7160   32.7979   56.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3487   33.4931   55.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0530   33.5728   54.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3960   33.9743   54.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1724   34.0756   53.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6121   33.7735   52.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2684   33.3997   52.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4957   33.2852   53.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6410   33.1202   51.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3987   33.5967   49.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8642   33.2250   50.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4354   33.8725   51.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6824   32.9613   58.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   32.2557   57.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2785   30.8968   58.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5491   30.4932   59.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8680   31.2122   60.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3648   29.1089   59.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9125   28.7343   58.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5476   27.4540   58.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0839   27.2628   56.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9934   28.3500   55.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4074   28.0862   54.2893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3669   29.6399   56.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8350   29.7940   57.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4595   34.0107   55.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8432   34.2122   55.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2234   34.3933   53.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4450   32.9675   53.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0048   33.1461   48.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3132   34.6924   49.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9495   32.1351   50.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4067   33.5519   49.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0986   32.5492   58.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4632   34.0365   58.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5504   32.8351   58.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2680   32.2010   56.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6187   26.6169   58.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7881   26.2571   56.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2908   30.4926   55.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 26 16  1  0
  9  4  1  0
 26 20  1  0
 13  7  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-3950761319

> <smiles>
O=C(CCn1c(=O)oc2ccc(Cl)cc21)Nc1ccc2c(c1)OCCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.81505

> <delta_g>
-13.759

$$$$
MCULE-3162676041
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   20.5782   30.1709   59.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0740   29.1893   58.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8089   27.9386   59.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2999   27.2875   57.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2712   28.1398   56.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8054   27.7992   55.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8281   28.7867   54.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3441   30.0545   55.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8537   30.3492   56.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7914   29.3626   57.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4250   31.6815   56.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8122   32.4880   57.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6109   31.9394   55.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1860   33.2667   55.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9836   33.4909   54.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3781   33.3245   53.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1164   33.5048   52.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4606   33.8451   52.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1704   34.0166   51.1529 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0816   34.0067   53.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3455   33.8265   54.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951   28.4723   53.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2481   27.3957   53.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8732   28.8341   53.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3866   29.7979   60.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600   30.3113   59.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0622   31.1320   59.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3501   30.8241   54.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0983   31.1734   55.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3778   34.0110   55.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8561   33.3691   56.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3147   33.0502   53.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6377   33.3784   51.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1471   34.2751   53.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8345   33.9479   55.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2869   28.6776   52.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2947   26.7205   52.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8705   26.5715   53.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6451   29.2132   52.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1075   29.4996   53.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
 24 22  1  0
 21 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  8 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-3162676041

> <smiles>
Cc1noc2nc(C3CC3)cc(C(=O)NCc3ccc(F)cc3)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.21152

> <delta_g>
-11.779

$$$$
MCULE-9532814369
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   19.3149   30.9513   55.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9573   29.6250   55.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4319   29.1441   54.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2780   28.9246   56.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1563   27.6068   56.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5453   27.2814   58.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0363   28.2685   58.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1477   29.6138   58.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5958   30.7345   59.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6189   32.0141   58.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2055   32.2076   57.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775   31.1026   56.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7553   29.8721   57.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1543   32.0155   54.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4699   31.6898   52.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4106   32.1844   53.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3706   32.9801   54.1252 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6341   33.3475   53.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6358   33.6178   54.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9192   33.9880   54.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2129   34.0907   52.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2235   33.8228   51.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9385   33.4522   52.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7699   26.8407   56.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4668   26.2390   58.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3330   27.9854   59.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   30.6135   60.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9679   32.8777   59.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2234   33.2056   56.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9564   32.9560   54.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3140   31.7605   53.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1295   33.3480   55.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4093   33.5377   55.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6969   34.1981   54.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2222   34.3822   52.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4537   33.9030   50.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1636   33.2421   51.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 16 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12  1  1  0
 23 18  1  0
 13  4  2  0
 13  8  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END
> <name>
MCULE-9532814369

> <smiles>
O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.38592

> <delta_g>
-11.866

$$$$
MCULE-9769419093
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.2189   32.0768   54.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3507   30.9819   55.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9691   29.6698   55.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4469   29.2295   54.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2602   28.9264   56.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1065   27.6008   56.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4727   27.2291   58.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9733   28.1795   58.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1171   29.5338   58.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5788   30.6233   59.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6349   31.9193   58.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   32.1601   57.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8002   31.0851   56.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7461   29.8381   57.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4479   33.0279   54.2512 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4908   32.2546   53.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5647   31.7855   52.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1239   33.8205   51.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1999   34.1074   52.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0405   34.0384   54.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8084   33.6830   54.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7239   33.3923   53.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8931   33.4652   52.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3105   32.6059   49.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1389   33.8497   50.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0248   33.0031   55.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3858   31.8537   53.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7127   26.8634   56.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3683   26.1791   58.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2521   27.8606   59.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8966   30.4651   60.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9941   32.7581   59.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2852   33.1706   57.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1947   33.3792   55.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1730   34.3877   52.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8913   34.2655   54.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6942   33.6325   55.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0426   33.2389   51.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4213   31.8029   50.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4318   32.4036   49.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2112   32.6491   49.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 15  1  0
 15 16  1  0
 16 17  2  0
 16  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 22 23  2  0
 23 18  1  0
 13  2  1  0
 14  5  2  0
 14  9  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-9769419093

> <smiles>
COc1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.57974

> <delta_g>
-11.108

$$$$
MCULE-7906517844
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   21.3139   32.7503   53.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4275   31.9611   53.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6334   31.4388   52.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2909   33.8310   51.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1708   34.1269   53.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7705   33.9676   54.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4860   33.5094   54.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5935   33.2073   53.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0028   33.3725   52.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3627   32.7950   49.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5634   33.9481   50.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9865   33.3253   55.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8661   32.7716   56.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1213   31.6769   54.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444   30.7148   55.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9772   29.3526   55.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6060   28.7112   54.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2744   28.8015   56.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2054   27.5231   56.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5812   27.3433   58.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0177   28.4315   58.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0852   29.7330   58.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4944   30.9342   59.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4951   32.1453   58.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0904   32.1909   56.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6885   31.0101   56.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6969   29.8469   57.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9954   33.0501   54.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1849   34.4874   52.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4705   34.2043   55.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3058   33.1399   51.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2100   31.9178   50.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4765   32.9414   49.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2462   32.6334   49.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4941   33.0058   57.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139   31.6802   56.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8708   33.2004   56.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7580   32.6237   54.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4267   31.2394   53.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8691   26.6768   56.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5353   26.3373   58.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3062   28.2620   60.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8143   30.9298   60.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8194   33.0724   58.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0946   33.1351   56.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 13  1  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  8  9  2  0
  9  4  1  0
 26 15  1  0
 27 18  2  0
 27 22  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-7906517844

> <smiles>
COc1ccc(OC)c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59093

> <delta_g>
-13.188

$$$$
MCULE-2462309047
     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   20.8239   32.9024   55.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8697   32.9320   56.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1410   33.1476   55.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5000   33.3782   54.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6709   33.1100   53.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1031   33.3674   52.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3776   33.8992   51.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2154   34.1705   53.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7739   33.9094   54.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7961   34.1525   50.6039 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1365   34.7988   49.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8924   34.8116   48.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0451   34.1611   48.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9992   33.7573   50.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9104   32.7113   57.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5590   32.2634   58.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6144   30.8842   59.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1005   29.7640   58.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6259   30.0258   56.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1443   28.9896   56.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1357   27.6817   56.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6107   27.4085   57.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0919   28.4438   58.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9129   33.1381   56.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6676   32.6922   53.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4371   33.1504   51.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2190   34.5881   52.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4385   34.1251   55.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1307   35.2379   49.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6595   31.9375   58.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1687   33.6701   58.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2271   32.9995   59.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8595   32.1935   57.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6607   30.6675   59.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9590   30.9287   60.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6330   31.0559   56.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7712   29.2057   55.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7544   26.8657   56.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6065   26.3758   58.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4671   28.2219   59.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 23 18  1  0
  9  4  1  0
 14 10  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
M  END
> <name>
MCULE-2462309047

> <smiles>
O=C(CCCc1ccccc1)Nc1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.84135

> <delta_g>
-11.158

$$$$
MCULE-7742482706
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   18.5182   30.5767   51.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8534   30.7257   50.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4693   30.8718   50.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7431   30.8886   51.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976   30.7501   53.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7938   30.5811   53.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3970   30.3690   54.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9028   31.4415   55.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4910   31.3872   56.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6107   30.1309   56.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2099   30.0426   58.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3579   28.8060   58.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9068   27.6438   58.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3075   27.7195   56.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629   28.9641   56.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5289   29.0756   54.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   28.0400   54.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268   29.5436   52.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0037   30.5664   51.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5989   31.7549   51.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309   31.8311   51.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6594   32.5940   52.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9664   32.7886   53.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5645   33.4729   54.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8629   33.9618   54.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5530   33.7617   53.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8039   34.2247   53.3103 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9678   33.0832   52.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4323   30.7266   49.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9541   30.9733   49.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6503   31.0112   51.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   30.7737   53.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7949   32.4359   54.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5687   30.9557   58.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8306   28.7497   59.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0232   26.6698   58.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9496   26.8057   56.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0198   32.5938   51.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4467   30.8130   51.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2482   32.3541   50.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9435   32.3991   53.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0107   33.6254   55.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3379   34.5020   55.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5313   32.9306   51.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 28 22  1  0
  6  1  1  0
 16  7  1  0
 15 10  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END
> <name>
MCULE-7742482706

> <smiles>
O=C(NCc1cccc(F)c1)c1ccccc1-n1cnc2ccccc2c1=O

> <IC50[nM]>


> <minimizedAffinity>
-10.66798

> <delta_g>
-9.051

$$$$
MCULE-8967044353
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.1215   31.2114   52.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5532   31.3922   51.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1984   31.1443   50.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4113   30.7099   51.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9701   30.5481   53.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3292   30.8188   53.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367   30.7337   54.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1759   31.8887   55.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6316   31.9451   56.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7994   30.7392   57.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3076   30.7714   58.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4807   29.5904   59.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1451   28.3635   58.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6373   28.3185   57.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669   29.5080   56.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9431   29.4924   55.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6785   28.4066   54.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0163   32.5757   52.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5959   31.3547   52.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   30.4011   52.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9120   33.7942   50.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2313   33.6379   51.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9127   33.9376   53.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2505   33.7771   54.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9340   33.3238   54.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3217   33.0475   53.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9499   33.1983   51.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1803   31.7306   50.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7525   31.2912   49.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451   30.4928   51.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3344   30.2026   54.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0465   32.8421   54.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5742   31.7359   59.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8821   29.6288   60.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2805   27.4336   59.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3717   27.3534   57.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2723   33.2274   53.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9729   34.0378   50.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8323   32.8544   49.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4303   34.6051   49.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9530   34.2939   53.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7623   34.0064   55.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3914   33.1879   55.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 18  1  0
 18 19  1  0
 19 20  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 26 27  2  0
 27 22  1  0
  6  1  1  0
 16  7  1  0
 15 10  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-8967044353

> <smiles>
Cc1cccc(NC(=O)c2ccccc2-n2cnc3ccccc3c2=O)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.79556

> <delta_g>
-10.192

$$$$
MCULE-9351016879
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   19.3888   31.7057   55.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7310   32.2819   55.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1484   32.4172   53.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4545   33.0018   53.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9374   33.1396   52.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1971   33.6979   52.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7287   33.8137   50.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9722   34.0899   53.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4824   33.9489   54.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2151   33.4063   54.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7951   33.3001   55.9788 N   0  0  0  0  0  2  0  0  0  0  0  0
   21.5755   32.8170   56.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0969   32.7918   57.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0412   30.4840   54.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8690   29.2288   55.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3090   28.2825   54.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   28.9878   56.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3848   27.6796   57.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8714   27.4807   58.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3069   28.4762   59.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2638   29.7324   58.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8110   30.0355   57.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5975   30.6325   53.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2778   30.0531   52.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1402   31.0873   53.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6219   32.4680   55.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4328   31.4195   56.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5098   32.0897   53.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3194   32.8054   51.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8029   34.0477   50.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5781   32.8617   50.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1958   34.6168   50.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9745   34.5124   52.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1082   34.2724   55.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0465   26.8358   56.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9064   26.4512   58.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6097   30.5593   59.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8237   31.0683   57.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   29.6639   52.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2234   31.4007   52.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   29.4344   53.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5339   30.5634   51.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9135   29.4130   51.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0934   32.0333   52.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7569   31.2191   54.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 23  1  0
 23 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12  2  1  0
 22 17  1  0
 10  4  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  CHG  1  11  -1
M  END
> <name>
MCULE-9351016879

> <smiles>
CCCN(Cc1cc2cc(C)ccc2[n-]c1=O)C(=O)c1ccncc1

> <IC50[nM]>


> <minimizedAffinity>
-10.36092

> <delta_g>
-12.337

$$$$
MCULE-3151846171
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.4238   28.4201   54.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7425   29.7202   54.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4207   30.3342   55.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8251   31.5639   55.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3856   31.6130   57.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3109   30.3612   57.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7209   30.0793   58.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6607   29.5496   56.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2874   28.2267   56.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6010   27.4349   58.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6786   27.6576   55.8696 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3970   26.4265   51.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5549   25.8049   52.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2155   26.4562   53.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228   27.7507   53.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5727   28.3633   52.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9118   27.7086   51.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7933   24.2676   50.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7332   25.6808   50.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1376   32.7406   57.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4020   32.9688   56.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5259   32.9853   57.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0960   33.1875   55.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9945   33.4487   54.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3223   33.8398   54.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1462   34.0791   53.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6500   33.9295   52.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3276   33.5399   51.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5046   33.3010   53.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5046   30.2936   53.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629   28.0361   58.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9998   26.5138   58.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6699   27.1752   58.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555   24.7919   52.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3381   25.9465   54.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9797   29.3723   52.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7990   28.2082   50.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8043   24.0082   51.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9137   23.8125   50.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7084   23.8888   50.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5071   33.6405   57.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4399   32.5354   58.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0973   33.1549   55.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7239   33.9608   55.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1911   34.3870   53.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3003   34.1184   51.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9303   33.4200   50.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4602   32.9935   52.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11  1  1  0
  8  3  1  0
 29 24  1  0
  2 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-3151846171

> <smiles>
COc1ccc(-c2cc3nn(CC(=O)Nc4ccccc4)c(=O)n3c(C)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.75512

> <delta_g>
-10.433

$$$$
MCULE-3887315061
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.3191   31.6959   57.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   31.7217   56.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4181   30.4978   55.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7800   29.9558   54.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4686   28.6485   54.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7403   27.8058   55.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3098   28.3131   56.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6206   27.4382   58.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6504   29.6426   57.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2609   30.3988   58.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6553   30.0532   59.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8288   28.0431   53.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2287   26.7783   53.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6145   26.1865   52.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5839   26.8562   51.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1604   28.1193   51.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7752   28.7113   52.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9976   32.8286   58.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7049   33.0094   56.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4698   32.9136   57.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3641   33.0111   58.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0174   33.3021   55.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8245   33.9439   50.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8847   33.7583   51.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7899   33.2304   52.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8335   33.0863   53.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9656   33.4844   54.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0601   34.0150   53.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0156   34.1592   52.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5650   30.5861   53.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4235   27.9931   59.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9866   26.5399   58.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6793   27.1412   58.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2421   26.2457   54.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1550   25.1914   52.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053   26.3885   50.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1318   28.6516   50.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2220   29.7118   52.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9373   32.7407   59.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5010   33.7403   57.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9226   32.8682   55.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6956   32.4695   56.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3806   34.2346   56.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4925   34.9674   49.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8227   33.7773   49.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1141   33.2231   49.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8885   32.9268   51.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9713   32.6564   54.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9613   34.3204   54.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8762   34.5912   51.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 10  1  1  0
  9  3  1  0
 17 12  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-3887315061

> <smiles>
Cc1ccc(CNC(=O)Cn2nc3cc(-c4ccccc4)nc(C)n3c2=O)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.62852

> <delta_g>
-11.857

$$$$
MCULE-8788659973
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.4891   27.2764   57.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1685   28.1141   56.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5362   27.5885   55.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592   28.3943   54.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6224   29.6849   54.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3284   30.2489   55.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7699   31.4646   55.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3404   31.4704   57.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2565   30.1973   57.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7116   29.8601   58.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5684   29.4298   56.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5523   27.7646   53.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163   26.4751   53.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3420   25.8595   52.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1863   26.5291   51.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6979   27.8159   51.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3728   28.4319   52.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0474   32.6094   57.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3002   32.9677   56.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3471   33.2689   57.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0748   33.0391   55.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829   33.3537   54.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2891   33.7972   54.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1182   34.0819   53.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6408   33.9208   52.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4429   34.1956   51.2128 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3485   33.4783   52.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5323   33.1982   53.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2813   32.7628   52.8792 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2699   27.8491   58.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8772   26.3624   57.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5548   27.0045   57.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991   30.2859   53.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1286   25.9421   54.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9339   24.8456   52.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6603   26.0428   50.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5706   28.3480   50.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677   29.4507   52.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3706   33.4766   57.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3687   32.3427   58.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1121   32.8344   55.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6664   33.9228   55.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1471   34.4330   53.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9769   33.3515   50.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
 17 12  1  0
 11  6  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-8788659973

> <smiles>
Cc1nc(-c2ccccc2)cc2nn(CC(=O)Nc3ccc(F)cc3F)c(=O)n12

> <IC50[nM]>


> <minimizedAffinity>
-10.7485

> <delta_g>
-10.231

$$$$
MCULE-7588327245
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   18.8957   30.3881   52.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6131   28.9188   52.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2084   28.4438   54.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8459   29.3785   55.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3081   30.7572   54.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7291   31.3113   53.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2095   28.8944   56.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8319   29.7470   57.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1473   29.2296   58.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9179   27.9580   58.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3036   27.2179   57.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290   27.6241   56.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8083   29.9974   59.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3527   31.1794   59.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6865   31.2986   58.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1625   32.5243   58.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3048   33.6218   58.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9674   33.4944   58.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4887   32.2705   58.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7134   29.6706   51.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2125   30.5875   51.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8041   31.8198   51.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1505   32.0335   51.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9809   32.7766   52.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1861   33.3712   51.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9462   34.0049   52.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4911   34.0201   54.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2907   33.3917   54.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5314   32.7659   53.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1113   30.6999   51.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5229   28.7780   52.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0888   28.3237   51.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8166   27.4440   54.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3039   28.4013   53.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9783   31.3836   55.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4063   30.7639   54.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6543   31.4905   53.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2888   32.2307   53.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0646   30.7888   57.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0829   26.1735   58.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3587   30.4296   58.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2148   32.6252   57.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6837   34.5889   57.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2906   34.3585   58.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4316   32.1656   59.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2886   32.6008   52.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6184   31.0598   51.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0983   32.6335   50.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5310   33.3404   50.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8981   34.4891   52.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0691   34.5181   55.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9341   33.4025   55.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4  5  1  0
  5  6  1  0
 29 24  1  0
  6  1  1  0
 12  7  1  0
 19 14  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
 11 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END
> <name>
MCULE-7588327245

> <smiles>
O=C(NCc1ccccn1)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.50685

> <delta_g>
-13.832

$$$$
MCULE-9934155784
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   19.0624   31.8263   53.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4976   31.9042   53.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9197   31.0565   52.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2165   32.9613   53.9148 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5489   33.3280   53.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4998   33.5880   54.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8048   33.9450   54.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1706   34.0436   52.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2320   33.7847   51.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9231   33.4276   52.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6701   33.9021   50.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6310   34.1023   49.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8650   33.8402   50.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   30.6840   54.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4789   31.9392   57.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8858   31.9316   56.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4361   30.7302   55.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4820   29.5605   56.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9663   28.3061   56.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0750   27.1973   57.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6960   27.3333   58.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2022   28.5771   58.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1047   29.6995   57.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047   30.8675   58.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5417   33.2367   58.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0224   33.2479   58.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3754   31.8010   53.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9105   32.7099   54.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7148   33.5543   54.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2191   33.5111   55.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5456   34.1488   55.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1993   34.3255   52.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1820   33.2234   51.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6534   34.2906   49.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9102   34.9632   48.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5704   33.1993   48.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4773   28.2073   55.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6733   26.2231   56.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7895   26.4647   59.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6915   28.6694   59.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8781   33.2342   59.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9166   32.3358   57.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9299   34.1320   57.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6361   33.4289   59.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7016   34.0444   57.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 15  1  0
 15 16  2  0
 16 17  1  0
 17 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  9 10  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 10  5  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-9934155784

> <smiles>
CCc1nc(OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.56451

> <delta_g>
-11.096

$$$$
MCULE-9780573963
     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   21.1570   32.5614   56.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4215   32.5477   55.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7678   32.8241   53.9092 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.0662   33.1607   53.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5170   33.4649   52.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8443   33.8153   52.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2432   34.1014   50.9614 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7519   33.8703   53.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0292   34.2097   53.0272 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3503   33.5778   54.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0149   33.2258   54.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5800   32.9183   56.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3791   32.9842   57.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4522   32.1907   57.8565 S   0  0  0  0  0  6  0  0  0  0  0  0
   21.4728   32.2344   58.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2034   32.8867   58.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7440   28.2492   54.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2116   28.6873   56.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3640   27.7638   57.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8244   28.1743   58.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1492   29.5180   58.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6460   29.8777   60.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0084   30.4448   57.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5541   30.0239   56.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3675   32.2652   55.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8103   33.4256   51.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0703   33.6215   55.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9454   27.5010   54.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3576   29.1180   54.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5858   27.8071   54.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1199   26.7051   57.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9349   27.4308   59.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0005   29.4103   60.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6774   29.5156   60.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6239   30.9706   60.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4671   30.7555   55.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 14  1  0
 14 15  2  0
 14 16  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 23 24  2  0
 24 18  1  0
 12  1  1  0
 11  4  1  0
  2 25  1  0
  5 26  1  0
 10 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  1  0
 22 33  1  0
 22 34  1  0
 22 35  1  0
 24 36  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-9780573963

> <smiles>
Cc1ccc(C)c(S(=O)(=O)c2c[n-]c3cc(F)c(F)cc3c2=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.80696

> <delta_g>
-7.167

$$$$
MCULE-2635695914
     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   21.2239   32.3909   56.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4610   32.4418   55.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7834   32.7934   54.0927 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.0789   33.1416   53.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5055   33.5132   52.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8274   33.8810   52.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2029   34.2316   51.1523 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7537   33.8872   53.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0253   34.2439   53.1888 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3770   33.5280   54.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0478   33.1580   54.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6383   32.7786   56.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4371   32.8115   57.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5959   31.9474   58.0165 S   0  0  0  0  0  6  0  0  0  0  0  0
   19.3762   32.6822   58.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6370   31.9020   59.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6711   28.0212   55.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2000   28.4869   56.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3747   27.5821   57.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9072   28.0056   58.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2823   29.3362   58.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1311   30.2360   57.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5886   29.8212   56.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4101   32.1513   55.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7841   33.5136   51.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1113   33.5335   55.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8547   27.3024   55.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2918   28.8839   54.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4788   27.5357   54.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0896   26.5280   57.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0304   27.2877   59.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936   29.6756   59.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4673   30.5413   55.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 14  1  0
 14 15  2  0
 14 16  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 22 23  2  0
 23 18  1  0
 12  1  1  0
 11  4  1  0
  2 24  1  0
  5 25  1  0
 10 26  1  0
 17 27  1  0
 17 28  1  0
 17 29  1  0
 19 30  1  0
 20 31  1  0
 21 32  1  0
 23 33  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-2635695914

> <smiles>
Cc1cccc(S(=O)(=O)c2c[n-]c3cc(F)c(F)cc3c2=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.54991

> <delta_g>
-8.638

$$$$
MCULE-4396933041
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   23.4136   32.8396   57.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6148   32.7812   56.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2059   32.3782   56.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4369   32.4103   55.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7495   32.7537   54.1561 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.0412   33.1106   53.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4580   33.4706   52.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7758   33.8459   52.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1421   34.1847   51.1810 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7073   33.8713   53.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9750   34.2348   53.2077 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3402   33.5243   54.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0152   33.1466   54.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5929   31.9358   58.0855 S   0  0  0  0  0  6  0  0  0  0  0  0
   21.6454   31.8612   59.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3888   32.6863   58.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0929   30.2348   57.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3078   29.2883   58.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9420   27.9600   58.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779   27.5825   57.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1799   28.5343   56.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4941   28.0509   54.9055 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5366   29.8638   56.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3900   32.1097   55.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7322   33.4558   51.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0786   33.5453   55.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7622   29.5895   59.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0976   27.2106   59.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0893   26.5350   57.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3836   30.6110   55.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 23 17  1  0
 13  6  1  0
  4 24  1  0
  7 25  1  0
 12 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 23 30  1  0
M  CHG  1   5  -1
M  END
> <name>
MCULE-4396933041

> <smiles>
O=c1c(S(=O)(=O)c2cccc(Cl)c2)c[n-]c2cc(F)c(F)cc12

> <IC50[nM]>


> <minimizedAffinity>
-10.66179

> <delta_g>
-11.585

$$$$
MCULE-9486774928
     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   19.2753   31.9966   55.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6561   32.5347   55.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1236   32.6282   53.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4729   33.1167   53.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854   33.2492   52.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2796   33.7262   52.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0556   34.0689   53.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5357   33.9323   54.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2380   33.4541   54.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7947   33.3418   55.9244 N   0  0  0  0  0  2  0  0  0  0  0  0
   21.5666   32.8690   56.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1466   32.6745   57.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6627   33.8103   50.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4499   32.6507   49.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6079   29.9945   53.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6053   28.7821   53.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0925   30.5382   55.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283   29.6801   56.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1349   28.2937   56.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3957   27.4659   57.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8726   28.0061   58.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   29.3786   58.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5753   29.9906   59.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8148   30.1984   57.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9553   30.9723   52.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7654   30.4447   52.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5676   31.2538   53.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5775   32.5044   54.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0909   32.1905   56.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4881   32.3365   52.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3612   32.9745   51.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0784   34.4474   52.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1633   34.2080   55.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2905   31.7822   50.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   32.7981   49.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3306   32.4739   49.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684   27.8434   55.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2223   26.3825   57.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0710   27.3535   59.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1464   29.4402   60.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6731   29.9382   59.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2562   31.0423   59.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9793   31.2826   57.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   30.5403   51.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4715   31.9326   53.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1202   29.7939   52.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1407   31.0903   51.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4163   29.8256   51.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 25  1  0
 25 15  1  0
 15 16  2  0
 15 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 13  1  0
 13 14  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 11  2  1  0
 24 18  1  0
  9  4  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  CHG  1  10  -1
M  END
> <name>
MCULE-9486774928

> <smiles>
COCC(=O)N(Cc1cc2cc(OC)ccc2[n-]c1=O)c1cccc(C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.75956

> <delta_g>
-15.147

$$$$
MCULE-4302575436
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.1662   28.9355   56.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3748   27.6334   57.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8477   27.6851   58.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1213   28.9393   58.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5908   29.2963   60.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6563   30.6718   60.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2248   31.1231   58.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8750   30.0615   58.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4010   30.1125   56.8670 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8609   26.8606   52.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6471   27.8846   53.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1472   29.1029   52.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049   29.6851   53.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5319   30.9786   54.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6748   28.8087   55.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617   27.7014   54.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1342   32.5435   58.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1280   32.8859   57.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5856   32.6983   57.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5601   32.9470   56.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7739   32.9404   56.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8885   33.1651   55.5017 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4461   33.4215   54.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7348   33.9176   54.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2123   34.1435   52.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4056   33.8754   51.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1189   33.3803   51.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6420   33.1545   53.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1482   26.6727   56.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0201   26.7594   58.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3559   26.2028   53.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1094   27.3566   52.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5342   26.2627   52.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0371   29.5070   51.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6916   31.2627   55.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5043   30.8756   53.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9384   31.7557   53.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1153   32.7372   58.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3772   33.1704   59.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9284   32.2337   56.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9911   33.9483   57.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8085   33.4028   58.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7086   31.6547   58.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8600   33.1365   55.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3795   34.1325   54.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2297   34.5347   52.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7837   34.0542   50.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775   33.1668   50.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6242   32.7629   53.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-4302575436

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCCC(=O)Nc4ccccc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.09082

> <delta_g>
-12.355

$$$$
MCULE-3876092044
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.0893   28.5644   56.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1946   27.3851   57.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6701   27.6060   58.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   28.9139   58.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5261   29.4213   59.7431 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6967   30.7731   59.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3058   31.0615   58.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8915   29.9107   57.6898 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4353   29.7823   56.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4224   26.2229   52.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3840   27.2183   53.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0972   28.1983   52.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8460   28.8664   53.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7731   30.0136   53.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5661   28.2656   54.8206 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6582   27.2555   54.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2897   32.4086   57.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6468   32.7576   57.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5809   32.9540   55.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5144   33.0526   54.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8398   32.9490   55.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1808   33.0882   53.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   32.5297   52.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8224   32.7051   51.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9643   33.4398   50.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7225   34.0034   51.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3332   33.8282   53.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3139   34.5469   54.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8933   26.3782   56.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704   26.7758   58.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261   25.7092   53.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6679   26.7346   52.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9598   25.4865   52.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0648   28.3915   51.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0786   30.3916   54.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6622   29.6849   52.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2651   30.8140   52.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5293   32.4216   56.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0566   33.1519   58.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0099   33.6879   57.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3264   31.9154   57.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6291   32.8289   55.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5287   31.9468   52.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2229   32.2596   50.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2659   33.5742   49.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6253   34.5848   51.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-3876092044

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)Nc4ccccc4Cl)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.60601

> <delta_g>
-12.925

$$$$
MCULE-8120573755
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2813   28.9153   56.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4467   27.6678   57.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8960   27.8001   58.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1753   29.0874   58.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6082   29.5177   60.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6711   30.8894   60.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2688   31.2676   58.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9433   30.1585   58.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4902   30.1233   56.8536 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014   26.5920   52.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677   27.6394   53.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4499   28.6766   52.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0695   29.4036   53.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7806   30.7003   53.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8164   28.7227   55.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9483   27.6922   54.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1480   32.6655   58.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5100   33.3403   58.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4994   32.5956   57.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4207   33.0374   55.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3463   33.3560   55.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6403   32.9970   55.2009 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9025   33.3376   53.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9725   32.9334   52.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1800   33.2402   51.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3200   33.9456   51.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2437   34.3536   52.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0156   34.0413   53.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2090   26.6795   56.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0449   26.9132   59.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4233   26.0139   53.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1270   27.0649   52.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5112   25.9200   52.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4837   28.8697   51.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0004   31.1012   54.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7216   30.5483   53.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1466   31.4121   53.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6212   32.6557   57.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937   33.2392   59.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3365   34.3342   57.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9734   33.3674   59.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5189   32.7808   57.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2411   31.5270   57.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4459   32.6841   55.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0762   32.3728   53.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4562   32.9296   50.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4817   34.1869   50.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7570   34.3650   54.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-8120573755

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCCC(=O)Nc4cccnc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.83037

> <delta_g>
-13.939

$$$$
MCULE-7965204318
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   18.4903   30.0262   54.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9165   29.5006   53.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5068   28.1870   53.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8156   27.9072   54.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5028   28.9825   55.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100   27.2173   52.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1781   27.6142   51.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5173   26.6802   50.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4801   25.3382   50.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1044   24.9269   52.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650   25.8598   52.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1571   28.8536   56.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2848   27.6257   57.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9168   27.5552   58.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4137   28.7070   58.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2738   29.9369   58.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445   30.0124   57.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2259   31.6376   54.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9001   31.3864   54.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1525   32.2708   54.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7403   32.9979   54.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0477   33.1670   54.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1081   33.8672   51.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5419   33.7780   52.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2660   34.0326   53.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3514   33.8432   54.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1748   33.4744   53.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2393   33.4195   52.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8025   30.0089   52.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027   28.6716   51.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258   27.0064   49.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9588   24.6052   50.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0777   23.8676   52.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2569   25.5257   53.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8864   26.7113   56.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0217   26.5837   58.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9151   28.6444   59.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6586   30.8498   58.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5287   30.9894   56.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8596   30.8502   53.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869   33.6677   54.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9467   33.2422   53.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2681   32.2345   55.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9302   34.0065   55.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1928   34.0381   51.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9167   32.9278   50.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6372   34.7022   50.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
 22 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  3  4  2  0
  4  5  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 27 28  2  0
 28 24  1  0
  5  1  1  0
 17 12  1  0
 11  6  1  0
  2 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
M  END
> <name>
MCULE-7965204318

> <smiles>
Cc1noc(CCNC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.79813

> <delta_g>
-12.665

$$$$
MCULE-3134174905
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   23.4240   33.1770   55.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3627   32.9813   56.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1096   33.2262   56.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0335   33.8317   51.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0556   34.1365   52.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8772   33.9330   53.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6743   33.4096   54.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6508   33.1158   53.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8276   33.3195   52.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1452   31.7554   49.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3480   33.2170   49.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6215   33.9472   48.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7100   35.2378   48.5116 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4982   35.3247   49.8120 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2756   34.0605   50.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7755   33.1539   57.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3535   32.6567   57.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3513   31.3204   58.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7396   31.0362   59.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5984   29.6820   60.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077   29.1185   58.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7744   27.8075   58.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3045   27.5772   57.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1679   28.6342   56.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5848   28.3265   54.6288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4915   29.9446   56.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9619   30.1644   57.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3564   33.3152   55.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0104   34.5414   52.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6847   34.1855   54.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941   32.7195   53.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0136   33.0751   51.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0912   31.3662   50.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2070   31.5288   48.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9863   31.2819   48.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4809   32.4672   58.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8428   34.1750   58.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8559   33.3468   58.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8205   32.6184   57.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1004   31.7629   60.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8248   29.1334   60.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8828   26.9713   59.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   26.5563   56.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3816   30.7759   55.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  2  0
 15 11  1  0
  9  4  1  0
 27 18  1  0
 27 21  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-3134174905

> <smiles>
Cc1nnnn1-c1ccc(C(=O)NCCn2ccc3ccc(Cl)cc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.87617

> <delta_g>
-16.902

$$$$
MCULE-6209384239
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.1401   28.6444   56.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1922   27.4177   57.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6437   27.5609   58.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0429   28.8363   58.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5128   29.2759   59.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7396   30.6252   59.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3840   30.9863   58.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9458   29.8818   57.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5029   29.8382   56.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6117   26.4526   52.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5246   27.4436   53.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1957   28.5096   52.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9122   29.1289   53.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8003   30.3161   53.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6489   28.4214   54.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7937   27.3850   54.6037 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4033   32.3599   57.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7248   33.0856   58.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7000   32.8688   57.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6420   32.0934   57.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3773   33.5917   55.9061 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0518   33.6137   54.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4042   33.9238   54.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9949   33.9236   53.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2382   33.6141   52.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8879   33.3046   52.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2979   33.3053   53.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8718   26.4374   56.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7018   26.6931   58.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0926   25.8890   53.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8721   26.9753   52.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1933   25.7583   52.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574   28.7907   51.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0528   30.6536   54.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7222   30.0491   53.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2839   31.1251   53.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2332   32.2883   56.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6135   32.9390   58.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5268   34.1630   58.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1773   32.6808   59.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5404   34.1882   55.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0091   34.1698   55.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0619   34.1689   53.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7059   33.6143   51.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2860   33.0597   51.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2303   33.0612   53.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-6209384239

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)Nc4ccccc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.04241

> <delta_g>
-12.429

$$$$
MCULE-8678954477
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.4732   31.0467   58.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0299   30.6237   59.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8162   29.2665   59.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1426   28.8897   58.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7021   27.6323   58.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0828   27.5485   56.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8733   28.8230   56.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2282   30.0065   56.4944 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8738   29.9855   57.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2350   28.6579   54.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9421   27.4031   54.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3726   27.5854   53.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9304   26.4190   52.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2732   28.9477   52.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8230   29.6246   53.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9835   31.0869   54.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5377   32.4247   57.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8916   33.0860   58.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5022   33.3622   55.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8642   32.7760   56.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8757   32.1168   57.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6641   33.1284   53.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514   33.2901   52.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6391   33.8293   52.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2446   34.2013   53.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5669   34.0389   54.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2768   33.5078   54.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9968   31.6091   52.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3866   32.6336   53.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8644   26.7305   58.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7409   26.5818   56.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6224   25.6065   53.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0806   26.7109   51.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7602   26.0742   51.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8465   29.3826   51.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0078   31.3087   55.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9236   31.4197   53.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1380   31.6157   53.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7508   33.0350   58.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3948   32.3550   56.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3033   32.7095   58.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7476   34.1754   58.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5458   33.7420   55.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8779   32.9925   51.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1769   33.9607   51.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2600   34.6244   53.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0512   34.3304   55.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6614   30.7276   53.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1743   31.9729   51.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8531   31.3341   51.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 30  1  0
  6 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-8678954477

> <smiles>
COc1ccccc1NC(=O)CCc1nnc2ccc(-n3nc(C)cc3C)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.85228

> <delta_g>
-13.306

$$$$
MCULE-6726991053
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.0773   28.5714   56.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2913   27.3504   56.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7183   27.5322   58.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9645   28.8390   58.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3735   29.3100   59.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4846   30.6776   59.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1493   31.0157   58.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7797   29.8778   57.8038 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3287   29.7862   56.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5235   26.3219   52.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4178   27.3557   53.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0220   28.4344   52.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8204   29.0572   53.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7858   30.1588   53.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6050   28.3833   54.8033 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7712   27.3116   54.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1434   32.4102   57.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2488   33.3520   58.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5869   33.0297   57.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4203   32.3210   58.3374 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8074   33.6338   56.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9956   33.2882   55.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7828   33.3857   54.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5286   33.1121   53.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3430   33.1779   52.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4094   33.5211   51.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6501   33.7994   52.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6717   34.1376   51.3134 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8464   33.7352   53.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   26.3439   56.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8751   26.6676   58.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   25.7621   53.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7547   26.8060   52.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1133   25.6308   52.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8875   28.7245   51.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1337   30.5558   54.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6451   29.7766   52.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2942   30.9605   52.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2175   32.3376   56.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2116   32.8566   58.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9721   34.3833   58.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3520   33.2303   59.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1361   34.3196   56.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8060   33.9741   56.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2517   32.2451   56.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6833   32.8432   54.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3564   32.9590   51.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2704   33.5714   50.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8359   33.9586   53.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-6726991053

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)NCc4cccc(F)c4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.67907

> <delta_g>
-10.864

$$$$
MCULE-9262727780
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.6035   31.8444   52.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5225   30.8009   51.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5714   32.3432   53.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5422   33.7633   50.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1784   34.1922   52.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6620   33.8494   53.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5005   33.0854   53.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8409   32.6674   52.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3651   32.9980   51.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9693   34.8407   48.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3942   34.4998   48.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3018   34.5978   47.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4980   34.2791   48.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3520   33.9856   49.3822 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0257   34.0821   49.6577 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3064   31.6347   53.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8445   31.4515   54.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8461   30.0505   55.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4213   29.0271   54.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5727   27.8493   54.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1078   28.1646   56.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4691   27.3893   57.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9827   28.0203   58.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1346   29.4026   58.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7716   30.1576   59.9651 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7838   30.1973   57.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2700   29.5533   56.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6988   33.2318   53.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0908   34.8031   52.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1772   34.1858   54.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1053   32.8130   54.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8502   32.6551   50.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4904   34.9553   49.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8870   35.7839   47.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4690   34.0369   47.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5385   32.2045   52.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4538   30.6321   52.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5222   32.0078   55.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8148   31.8296   54.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287   29.1298   53.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3240   26.8431   54.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3483   26.2961   57.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2674   27.4206   59.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9059   31.2901   57.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  8  9  2  0
 15 11  1  0
  9  4  1  0
 27 18  1  0
 27 21  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-9262727780

> <smiles>
Cc1nnnn1-c1cccc(C(=O)NCCn2ccc3ccc(Cl)cc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.61305

> <delta_g>
-16.881

$$$$
MCULE-2666097109
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.2065   31.2927   58.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5726   30.9360   60.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5099   29.5614   60.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1069   29.1127   58.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8765   27.8149   58.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4568   27.6623   57.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2506   28.9016   56.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981   30.1133   56.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9116   30.1692   58.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7946   28.6859   55.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   27.5366   54.8252 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6834   27.6312   53.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8555   26.5543   52.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1556   28.8026   52.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9175   29.4429   53.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838   30.6359   53.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1058   32.6725   58.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4815   33.3243   58.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5649   32.2784   57.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9681   32.8841   55.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5765   32.7258   56.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7557   32.9032   57.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9144   33.0231   50.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5599   33.3637   52.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7899   34.0154   52.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3535   34.2750   53.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7858   33.9256   54.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6077   33.2838   54.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9695   32.9829   53.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0392   26.9364   59.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2714   26.6644   56.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978   25.9589   53.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0651   26.9998   52.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4892   25.9050   52.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9594   29.1395   51.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0701   31.0301   54.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6883   30.3529   53.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2348   31.4084   53.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4906   33.2790   58.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6486   32.6177   57.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7171   33.8664   59.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4552   34.0142   57.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0850   31.3515   57.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083   32.1250   58.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9577   32.6915   55.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9554   32.5171   50.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7378   33.9454   50.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5761   32.3567   50.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2999   34.3158   51.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3214   34.7970   53.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0076   32.4493   53.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 20  1  0
 20 21  1  0
 21 22  2  0
 21 19  1  0
 19 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 28 29  2  0
 29 24  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 30  1  0
  6 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-2666097109

> <smiles>
Cc1ccnc(NC(=O)CCCc2nnc3ccc(-n4nc(C)cc4C)nn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.11167

> <delta_g>
-14.374

$$$$
MCULE-2106587908
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.9708   32.5516   56.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1551   33.0470   55.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8722   33.4011   56.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5406   33.3354   54.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8087   33.8779   54.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2231   34.1635   52.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3670   33.8981   51.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1011   33.3400   52.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6922   33.0556   53.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7608   34.1780   50.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0746   34.8187   49.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8158   34.8529   48.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9860   34.2236   48.7995 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9655   33.8102   50.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4641   33.3120   57.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1097   32.6288   57.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2224   31.3131   58.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6661   31.0901   59.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6246   29.7346   59.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1353   29.1082   58.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8804   27.7678   58.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3872   27.4732   57.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1514   28.4949   56.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5433   28.1056   54.6732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3958   29.8331   56.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8883   30.1178   57.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2028   33.7289   55.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4857   34.0815   55.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2186   34.5953   52.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4273   33.1252   51.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7024   32.6115   53.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0618   35.2382   49.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2185   32.7351   58.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3768   34.3347   58.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4668   33.2565   58.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6804   32.5016   56.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9967   31.8589   60.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9178   29.2265   60.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0677   26.9593   59.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1851   26.4292   56.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2089   30.6363   55.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 26 17  1  0
  9  4  1  0
 26 20  1  0
 14 10  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-2106587908

> <smiles>
O=C(NCCn1ccc2ccc(Cl)cc21)c1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.13486

> <delta_g>
-18.661

$$$$
MCULE-2654758372
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.0638   28.4959   56.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2230   27.2862   56.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6373   27.4801   58.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9241   28.7871   58.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3325   29.2689   59.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4996   30.6279   59.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1984   30.9493   58.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7913   29.8116   57.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3525   29.7091   56.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4516   26.2900   52.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3885   27.2925   53.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0430   28.3327   52.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8604   28.9375   53.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8728   29.9933   53.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044   28.2972   54.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7355   27.2523   54.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2630   32.3281   57.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2950   33.2886   58.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6744   33.0860   57.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6131   32.6508   58.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7974   33.4793   56.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0352   33.2176   55.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9078   33.4282   54.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7283   33.0871   53.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6297   33.2563   52.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7071   33.7706   51.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8827   34.1199   52.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9829   33.9500   53.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100   26.2781   56.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7524   26.6251   58.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9514   25.7548   53.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6980   26.7990   52.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0104   25.5725   52.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9287   28.6097   51.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2432   30.3795   54.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7112   29.5699   52.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4146   30.8132   52.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4816   32.2253   56.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2889   32.7802   58.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9722   34.3208   58.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3607   33.0905   59.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0181   33.9528   55.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8103   33.8946   56.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3018   32.1640   55.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8739   32.6831   54.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7007   32.9834   51.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6295   33.9007   50.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7319   34.5296   51.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9130   34.2277   54.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-2654758372

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)NCc4ccccc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.70199

> <delta_g>
-11.198

$$$$
MCULE-2494917034
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.3433   31.0352   58.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6880   30.6816   59.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5205   29.3224   59.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0577   28.8763   58.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7008   27.5913   58.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   27.4418   57.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1594   28.6720   56.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4781   29.8753   56.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9225   29.9244   57.9001 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6806   28.4408   54.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8240   27.4055   54.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5641   27.4581   53.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6551   26.4648   52.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2414   28.5201   52.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9536   29.1418   53.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8527   30.3206   53.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4094   32.3974   57.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7584   33.0780   58.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4280   33.6080   55.9452 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7072   32.8286   57.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6220   32.0189   57.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3192   33.6577   52.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0565   33.9714   53.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4602   33.9639   54.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1118   33.6424   54.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3729   33.3269   53.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9707   33.3345   52.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3153   34.1083   49.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0253   33.7036   50.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7886   26.7212   59.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9645   26.4541   56.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1371   25.8987   53.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9144   26.9858   52.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2395   25.7731   52.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2099   28.7970   51.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1089   30.6565   54.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7718   30.0446   53.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3435   31.1340   53.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6252   33.0196   58.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2663   32.2876   56.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2117   32.6850   59.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5871   34.1619   58.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6206   34.2417   56.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1218   34.2283   53.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0582   34.2126   55.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3077   33.0694   53.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3747   33.0850   51.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3949   34.6329   50.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9456   34.7829   49.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0560   33.2223   49.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 30  1  0
  6 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
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 17 40  1  0
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 23 44  1  0
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 26 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-2494917034

> <smiles>
COc1ccc(NC(=O)CCc2nnc3ccc(-n4nc(C)cc4C)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.4276

> <delta_g>
-9.869

$$$$
MCULE-5992999139
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.1499   28.6800   56.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1796   27.4551   57.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6537   27.5847   58.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0801   28.8510   58.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5844   29.2728   59.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7962   30.6257   59.7854 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   31.0075   58.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9477   29.9100   57.8869 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4899   29.8746   56.6077 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6599   26.3953   52.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   27.4200   53.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2833   28.4208   52.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9358   29.1401   53.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6920   30.4079   53.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6678   28.4859   54.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7579   27.4883   54.6937 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3774   32.3888   58.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7032   33.1248   58.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6520   32.8846   57.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5756   32.0867   57.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3270   33.6277   55.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073   33.6287   54.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2668   33.3047   53.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8964   33.2962   52.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2456   33.6114   52.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9057   33.9219   53.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3141   33.9361   54.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260   26.4847   56.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7091   26.7119   58.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1715   25.8440   53.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   26.8864   52.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2396   25.6952   52.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3171   28.5955   51.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9351   30.8155   54.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6219   30.2137   52.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0792   31.1339   52.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1506   32.3268   56.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6141   32.9568   58.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5019   34.2036   58.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1845   32.7416   59.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5034   34.2418   55.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1980   33.0586   53.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   33.0427   51.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7732   33.6142   51.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9754   34.1719   53.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-5992999139

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)Nc4ccccn4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.69067

> <delta_g>
-15.172

$$$$
MCULE-1680595888
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.1487   28.5936   56.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2871   27.3820   57.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7610   27.5661   58.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0974   28.8674   58.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5764   29.3415   59.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7078   30.7046   59.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2977   31.0332   58.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9172   29.8975   57.9026 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4631   29.8071   56.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5421   26.3105   52.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763   27.3107   53.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1585   28.3393   52.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8903   28.9898   53.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7826   30.1701   53.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6311   28.3322   54.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7534   27.3021   54.7798 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2257   32.4059   58.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5770   32.4135   56.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0520   32.6935   56.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9060   32.3888   57.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3791   33.3337   55.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4106   33.6409   54.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922   33.4249   54.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0143   33.2867   53.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9246   34.1227   52.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1439   33.9860   51.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4527   33.0165   50.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5427   32.1822   51.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3243   32.3149   52.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0105   26.3813   56.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8859   26.7110   59.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0388   25.7716   53.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7909   26.8220   52.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1036   25.5959   52.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1173   28.5756   51.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0570   30.5331   54.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6923   29.8840   53.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2594   30.9673   53.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2040   32.7929   58.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9540   33.0383   58.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3276   31.4306   56.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9988   33.2194   56.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4585   33.9429   54.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7925   34.4620   53.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2494   32.7498   53.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1786   34.4022   55.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3199   32.5960   55.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4702   34.8926   53.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8629   34.6440   50.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6251   32.9096   49.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9957   31.4181   50.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6060   31.6525   52.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-1680595888

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)N(C)Cc4ccccc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.67836

> <delta_g>
-10.883

$$$$
MCULE-4788112194
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.2266   28.8945   56.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4332   27.6259   57.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8693   27.7354   58.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1152   29.0158   58.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5477   29.4275   60.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6215   30.8018   60.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2254   31.1975   58.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8859   30.1012   58.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4327   30.0948   56.8464 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8916   26.7177   52.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7222   27.7386   53.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3111   28.8877   52.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9785   29.4978   53.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7895   30.7413   53.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7669   28.7053   55.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9909   27.6240   54.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1756   32.5941   58.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5519   33.1605   58.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4836   32.1383   57.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6392   32.8004   56.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6953   33.0815   57.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4008   33.0283   55.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3701   33.7513   54.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1505   33.5119   53.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0448   32.7747   52.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8313   32.5742   51.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7151   33.1158   50.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8103   33.8620   50.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0259   34.0628   52.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2342   26.6429   56.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0331   26.8366   59.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3847   26.0947   53.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1403   27.2173   52.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5336   26.0837   52.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2520   29.2285   51.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9922   31.0521   54.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409   30.5559   53.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2363   31.5372   53.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5390   32.6201   57.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7746   33.2163   59.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4085   33.9981   57.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0300   33.4746   58.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8891   31.4769   58.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8974   31.5730   56.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5332   32.6844   54.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2740   34.8271   54.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3766   33.3973   54.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3404   32.3512   53.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9648   31.9883   50.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5481   32.9543   49.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5054   34.2931   49.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8887   34.6574   52.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-4788112194

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCCC(=O)NCc4ccccc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.74607

> <delta_g>
-18.289

$$$$
MCULE-8381334710
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.1058   28.5880   56.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2122   27.3817   57.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6807   27.5671   58.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0486   28.8639   58.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5260   29.3396   59.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7104   30.6942   59.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3453   31.0144   58.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9030   29.8877   57.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4221   29.8014   56.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5671   26.2943   52.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4792   27.3044   53.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1357   28.3618   52.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8644   29.0024   53.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7672   30.1760   53.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6149   28.3219   54.9044 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7662   27.2719   54.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4011   32.3673   57.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7397   33.0501   58.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7396   32.8411   57.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6769   32.0573   57.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4175   33.5891   55.8972 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1016   33.6386   54.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4647   33.9000   54.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0506   33.9285   53.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2812   33.6963   52.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9201   33.4340   52.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3456   33.4076   53.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0317   33.1510   53.6164 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9172   26.3838   56.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7769   26.7168   59.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0658   25.7392   53.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8128   26.7991   52.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1460   25.5952   52.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0798   28.6232   51.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0396   30.5301   54.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6772   29.8859   53.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2534   30.9811   53.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2620   32.2703   56.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040   32.9823   58.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5665   34.1295   58.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1646   32.6025   59.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5782   34.1811   55.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0816   34.0844   55.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1262   34.1357   53.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7482   33.7204   51.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3043   33.2493   51.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-8381334710

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)Nc4ccccc4F)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.45572

> <delta_g>
-12.206

$$$$
MCULE-3398721774
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.1847   28.9168   56.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828   27.6587   57.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8446   27.7782   58.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1304   29.0602   58.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5769   29.4763   60.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6962   30.8464   59.9912 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3216   31.2364   58.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9487   30.1362   58.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4833   30.1134   56.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300   26.5445   52.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5822   27.6647   53.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8970   28.9127   52.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6492   29.5700   53.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3787   30.8549   53.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6728   28.7364   55.0335 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847   27.5392   54.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2771   32.6231   58.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6417   33.3012   58.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5621   32.8243   57.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3710   31.9135   57.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3961   33.5247   56.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2038   33.2490   54.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3804   33.2837   53.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2594   33.2323   52.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8402   32.5333   51.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6409   32.4995   50.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8647   33.1659   50.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2886   33.8674   51.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4893   33.9029   52.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1584   26.6735   56.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9987   26.8850   59.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4045   25.9109   53.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0180   26.9464   52.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5093   25.9450   52.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6054   29.2882   51.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6093   31.2611   54.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3147   30.6843   53.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7526   31.5712   53.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9509   32.5863   57.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5733   33.2064   58.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5045   34.3883   58.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1019   33.0452   59.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6796   34.2632   55.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000   34.0049   54.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6210   32.2369   54.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7008   32.4188   53.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8168   34.2281   53.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8738   32.0079   51.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3058   31.9464   49.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4957   33.1383   49.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2544   34.3938   51.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8269   34.4605   53.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-3398721774

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)NCCc4ccccc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.75325

> <delta_g>
-13.222

$$$$
MCULE-1912680749
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.3310   30.9934   58.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6808   30.6560   59.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4767   29.3017   59.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0077   28.8422   58.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6232   27.5561   58.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715   27.3906   56.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1038   28.6055   56.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4503   29.8079   56.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8960   29.8749   57.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6165   28.3613   54.7734 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7270   27.3483   54.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4702   27.3805   53.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5291   26.4043   52.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1821   28.4055   52.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9127   29.0266   53.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8462   30.1774   53.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3726   32.3422   57.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6734   33.0749   58.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3725   33.5513   55.8566 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7123   32.8619   57.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6978   32.1588   57.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5980   32.4158   51.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2044   33.0259   52.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4922   33.5551   52.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0126   34.0761   53.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3492   34.0943   54.6339 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1133   33.5713   54.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5127   33.0257   53.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6929   26.6980   58.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8622   26.4017   56.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0051   25.8607   53.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7954   26.9373   52.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0886   25.6906   52.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1609   28.6589   51.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227   30.5182   54.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7511   29.8673   52.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3561   30.9989   52.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5292   32.9372   58.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3073   32.2134   56.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0730   32.7009   59.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4549   34.1514   58.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4993   34.0972   55.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8510   31.6642   51.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1119   33.2008   50.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3859   31.9345   50.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0802   33.5588   51.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0270   34.5005   53.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5013   32.5977   53.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 27 28  2  0
 28 23  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-1912680749

> <smiles>
Cc1ccnc(NC(=O)CCc2nnc3ccc(-n4nc(C)cc4C)nn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.75581

> <delta_g>
-15.882

$$$$
MCULE-4963554582
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.1724   28.7012   56.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1640   27.4751   57.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6234   27.5935   58.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0697   28.8502   58.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5644   29.2616   59.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8024   30.6103   59.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238   31.0004   58.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9720   29.9122   57.8395 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5317   29.8882   56.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6572   26.4914   52.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5913   27.4859   53.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3525   28.4577   52.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0144   29.1579   53.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8178   30.3972   53.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7048   28.5188   54.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7622   27.5535   54.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4341   32.3854   57.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7734   33.0938   58.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7266   32.8423   57.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6075   31.9933   57.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4717   33.6353   55.9298 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1500   33.6411   54.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5571   33.3650   53.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3271   33.3985   52.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6729   33.7089   52.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2888   33.9830   53.5747 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5132   33.9412   54.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7950   26.5128   56.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6514   26.7192   58.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1484   25.9497   53.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9104   27.0082   52.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2197   25.7784   52.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4097   28.6262   51.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0736   30.7917   54.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7412   30.1705   52.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2339   31.1476   52.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2128   32.3368   56.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6763   32.9627   58.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5931   34.1759   58.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2393   32.6951   59.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6925   34.3026   56.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4858   33.1213   53.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8745   33.1828   51.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2728   33.7332   51.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9932   34.1596   55.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-4963554582

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)Nc4cccnc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.94463

> <delta_g>
-11.324

$$$$
MCULE-8915434001
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.1879   28.8295   56.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2759   27.5991   57.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7406   27.7451   58.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1192   29.0260   58.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5975   29.4685   60.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7886   30.8267   59.9169 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4221   31.1838   58.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9886   30.0744   58.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5287   30.0283   56.7287 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   26.5214   52.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6241   27.5762   53.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1681   28.7266   52.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8471   29.3774   53.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6145   30.6479   53.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6876   28.6047   55.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9331   27.4970   54.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4461   32.5449   58.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321   33.1769   58.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6819   32.8175   56.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4919   31.8983   57.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4120   33.6489   55.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0052   33.6147   54.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3602   33.9379   54.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9708   33.9131   53.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3311   33.5933   52.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0218   33.2847   52.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3234   33.2811   53.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9707   26.6146   56.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8253   26.8750   59.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3205   25.9101   53.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0245   26.9892   52.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392   25.8823   52.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0723   29.0416   51.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8236   30.9941   54.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629   30.4809   53.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0253   31.4096   53.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1475   32.4733   57.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7492   33.1797   58.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7231   34.2705   58.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3333   32.7927   59.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6969   34.3744   56.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9320   34.2069   55.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0390   34.1692   53.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4752   33.0197   51.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2551   33.0205   53.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-8915434001

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCC(=O)Nc4ccncc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.67906

> <delta_g>
-11.829

$$$$
MCULE-8562729201
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   22.0480   33.1182   56.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3824   33.1005   56.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2832   32.8595   56.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6981   33.3586   54.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7848   33.0919   53.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1269   33.3580   52.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3827   33.9018   52.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2917   34.1831   53.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9447   33.9149   54.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7081   34.1634   50.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9665   34.7792   49.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6590   34.8158   48.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8540   34.2111   48.8999 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8964   33.8117   50.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6347   32.7338   57.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1663   32.3166   57.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7323   28.1803   55.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7436   29.5264   54.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595   30.5261   55.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686   30.1329   56.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5681   28.7935   57.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0360   28.7514   58.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3075   30.0421   58.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0189   30.8699   57.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1441   27.8045   56.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4498   27.8801   53.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2981   27.3287   54.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3397   33.4058   55.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7966   32.6725   53.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4079   33.1399   51.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2758   34.6138   52.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6581   34.1432   55.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9504   35.1798   49.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7928   33.5892   58.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2389   31.8619   58.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6254   32.7463   57.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7550   32.6872   58.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4170   29.8090   53.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1654   31.5846   55.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1589   27.8480   59.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6882   30.3543   59.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1376   26.7448   56.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6201   28.4194   53.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0260   28.5768   52.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0470   27.0707   52.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 21 25  2  0
 25 17  1  0
 24 20  1  0
  9  4  1  0
 14 10  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-8562729201

> <smiles>
COc1ccc2c(ccn2CCNC(=O)c2ccc(-n3cnnn3)cc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.57752

> <delta_g>
-15.569

$$$$
MCULE-7244373413
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.4015   33.2377   54.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1277   32.6613   53.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7523   31.5500   52.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4970   33.1715   53.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3312   33.4042   54.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6224   33.8888   54.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0876   34.1297   53.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2633   33.8771   51.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9602   33.3958   52.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7654   34.1077   50.6560 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1802   34.7500   49.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0091   34.7535   48.5753 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1294   34.0957   49.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9935   33.6979   50.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3709   31.0914   53.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7376   31.1015   54.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8174   29.8326   55.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4463   28.6273   54.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6850   27.6495   55.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2381   28.2762   56.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6800   27.7964   57.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1901   28.6960   58.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2597   30.0540   58.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8945   31.1422   59.7180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8288   30.5583   57.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3194   29.6462   56.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4558   31.0417   52.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9683   33.2048   55.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2756   34.0817   55.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1050   34.5194   52.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3063   33.1957   51.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1733   35.1930   49.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7809   31.7483   52.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3718   30.0485   52.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2501   31.8637   55.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6680   31.3153   54.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0312   28.4712   53.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4837   26.5746   55.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6243   26.7227   58.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5375   28.3278   59.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8866   31.6334   57.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 26 17  1  0
  9  4  1  0
 26 20  1  0
 14 10  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-7244373413

> <smiles>
O=C(NCCn1ccc2ccc(Cl)cc21)c1cccc(-n2cnnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.35212

> <delta_g>
-15.321

$$$$
MCULE-8215016856
     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   18.6244   29.5088   54.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6063   28.2911   54.8811 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0873   28.4071   56.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2850   27.4124   57.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7999   27.7787   58.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1118   29.1098   58.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9209   30.1146   57.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4028   29.7288   56.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0838   30.4220   55.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1910   29.8444   52.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7288   29.4605   52.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2930   25.6962   52.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6552   27.0817   52.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1024   27.3023   51.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4660   28.0654   53.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2571   31.8560   55.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7222   32.2935   55.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1504   32.7915   53.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4451   33.2016   53.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3529   33.4814   54.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6491   33.9014   54.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0422   34.0490   53.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1386   33.7868   52.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5607   33.9086   50.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8468   33.3513   52.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0395   26.3625   56.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9602   27.0097   59.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5154   29.3747   59.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1676   31.1645   57.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8221   29.2969   52.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2939   30.9299   52.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4765   29.6437   51.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1130   30.0728   53.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2852   25.6664   53.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2956   25.4318   52.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0334   24.9775   52.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1321   27.8079   54.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8233   32.1359   54.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7527   32.3593   55.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8449   33.0866   55.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3363   31.4146   55.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0491   33.3716   55.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3635   34.1168   55.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0666   34.3728   52.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6166   34.2133   50.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4366   32.9380   50.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9386   34.6639   50.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1356   33.1230   51.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 11  1  0
 11 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  9  1  1  0
 25 19  1  0
  8  3  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
M  END
> <name>
MCULE-8215016856

> <smiles>
CC(=O)NCCc1nc2ccccc2n1CCOc1cccc(C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.67227

> <delta_g>
-10.28

$$$$
MCULE-4674422629
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   21.5296   33.0193   54.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1159   33.2361   53.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4109   33.5385   53.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5295   33.8591   52.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5269   34.0509   53.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0599   33.8587   54.8249 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8030   33.5584   54.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4971   33.1750   55.7249 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.6288   33.9717   51.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4982   34.3261   50.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5735   34.4382   49.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7890   34.1909   48.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9050   33.8469   49.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7986   33.7454   50.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0767   32.6712   54.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8360   31.8908   55.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1790   30.5396   55.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8644   27.7363   58.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822   27.3062   57.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0650   28.2120   56.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4329   29.5567   56.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121   29.9802   57.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2285   29.0726   58.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5435   34.5174   50.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6896   34.7160   48.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8490   34.2795   47.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7003   33.4646   51.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7713   32.0561   53.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4864   33.5990   54.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1779   32.4783   56.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8073   31.7103   56.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5892   30.1326   54.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0931   30.6944   55.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0364   27.0215   59.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9935   26.2517   57.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   27.8681   55.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2981   31.0347   57.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6870   29.4126   59.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 17 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8  1  1  0
  7  3  1  0
 14  9  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
M  END
> <name>
MCULE-4674422629

> <smiles>
c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.64484

> <delta_g>
-12.788

$$$$
MCULE-5732862212
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   23.2474   32.1440   57.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1108   32.5289   57.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6823   33.0672   56.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4407   33.2866   54.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7671   33.2059   53.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4458   33.4086   52.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8169   33.6953   52.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4963   33.7746   53.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8072   33.5697   54.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4923   33.8992   51.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0530   34.5036   50.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0096   34.4768   49.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0652   33.8439   49.8805 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7652   33.4890   51.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9997   32.4026   58.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6999   30.9781   58.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0272   30.4579   59.8634 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6307   29.1295   59.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0851   28.8638   58.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5806   27.6385   58.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0743   27.6000   56.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0841   28.7367   56.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5997   29.9565   56.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1074   30.0106   57.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6900   33.3393   56.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6906   32.9803   53.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9014   33.3427   51.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5732   33.9982   53.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3504   33.6329   55.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0550   34.9423   50.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3118   32.8999   59.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0931   32.8757   57.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5800   26.7515   58.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6610   26.6586   56.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6807   28.6731   55.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6063   30.8475   55.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 24 16  1  0
  9  4  1  0
 24 19  1  0
 14 10  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 15 31  1  0
 15 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
M  END
> <name>
MCULE-5732862212

> <smiles>
O=C(Cc1noc2ccccc12)Nc1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.54654

> <delta_g>
-13.22

$$$$
MCULE-1871670923
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   19.8248   31.7594   56.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2704   32.5229   57.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5127   31.8515   59.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3259   30.4579   59.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4725   29.5500   59.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1426   28.3305   59.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8007   28.5277   58.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   29.8599   57.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6257   30.4649   56.6987 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3794   27.5533   57.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2921   26.8330   57.5622 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0357   28.1432   55.9953 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3564   26.6558   56.8721 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5817   32.3758   55.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5596   32.5309   54.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9068   33.0633   54.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7451   33.9371   51.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1220   34.0514   53.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1998   33.7807   54.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8892   33.3922   53.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5140   33.2903   52.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4380   33.5574   51.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1310   33.6034   49.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5449   34.1663   50.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3961   33.6149   57.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8525   32.3811   59.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380   32.7569   55.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1603   33.2357   53.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7364   31.5378   53.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3575   32.2993   55.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6981   34.0022   55.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1476   34.3554   53.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5071   33.8739   55.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4860   32.9983   52.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1324   33.4676   50.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4892   32.7306   49.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5681   34.3541   48.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0153   33.2899   48.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  7  8  1  0
  8  9  1  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  9  1  2  0
  8  4  1  0
  2 25  1  0
  3 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 23 37  1  0
 23 38  1  0
M  END
> <name>
MCULE-1871670923

> <smiles>
COc1ccc(CCNc2ccc3nnc(C(F)(F)F)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.17596

> <delta_g>
-10.838

$$$$
MCULE-7536165780
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.8798   33.2021   55.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2701   32.9263   57.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0410   32.5450   58.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4235   32.4572   58.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0359   32.7608   56.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2779   33.1484   55.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9386   33.4745   54.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5116   33.3908   53.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5919   33.8339   52.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6591   34.1538   53.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2282   33.9234   54.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5576   33.9256   50.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3745   34.2557   50.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3547   34.3422   48.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5155   34.0984   48.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6969   33.7673   48.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7183   33.6815   50.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0551   33.6126   54.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7123   32.5279   53.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4358   32.1924   54.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5052   31.7022   54.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7330   30.3381   54.3929 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7648   29.4021   54.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1737   28.9157   56.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7375   29.7799   57.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   29.2894   58.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9368   27.9424   58.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4005   27.0749   57.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0317   27.5805   56.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1781   33.0112   57.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5590   32.3140   59.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0358   32.1487   58.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1307   32.6955   56.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4543   34.4481   50.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217   34.6030   48.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4991   34.1673   47.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132   33.5733   48.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6544   33.4200   50.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5811   31.8567   53.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4329   32.9722   52.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6122   29.9805   53.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7869   29.9001   54.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7060   28.5382   54.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8750   30.8446   56.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5667   29.9540   59.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2424   27.5566   59.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5910   26.8915   55.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 19  1  0
 19 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 10  2  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6  1  1  0
 11  7  1  0
 29 24  1  0
 17 12  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-7536165780

> <smiles>
O=C(COc1ccccc1-c1nc(-c2ccccc2)no1)NCc1cccnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.79319

> <delta_g>
-17.354

$$$$
MCULE-2814514970
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   18.9291   30.6375   54.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5525   30.9243   55.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9396   32.1661   56.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4039   32.2655   57.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4445   31.1390   58.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0121   29.8837   57.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9671   28.6788   58.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4960   27.4879   57.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0675   27.4680   56.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1244   28.6580   55.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5746   29.8293   56.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7242   28.9521   54.2666 S   0  0  0  0  0  6  0  0  0  0  0  0
   19.7697   28.4080   53.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3150   28.7300   54.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1598   31.4164   53.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2736   30.6348   52.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6572   31.5449   52.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1804   32.7662   53.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5075   33.2210   53.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2170   33.4314   54.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5401   33.8827   54.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1645   34.1279   53.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4595   33.9202   51.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0635   34.1581   50.7966 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1409   33.4711   51.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8846   33.0556   55.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7420   33.2401   57.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165   31.2414   59.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3029   28.6674   59.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4652   26.5618   58.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012   26.5439   56.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7228   32.4187   53.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6884   30.9051   52.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5168   33.4213   53.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7256   33.2387   55.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0851   34.0432   55.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2054   34.4825   53.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6020   33.3145   51.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 12  1  1  0
 25 19  1  0
 11  2  1  0
 11  6  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 25 38  1  0
M  END
> <name>
MCULE-2814514970

> <smiles>
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.64238

> <delta_g>
-6.798

$$$$
MCULE-2252444704
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   24.4316   33.3235   56.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3934   33.2218   53.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2142   33.4598   52.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4874   33.6276   52.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9479   33.5838   54.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0372   33.2990   54.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7361   33.1548   54.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3091   32.7221   54.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0438   33.0566   53.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3438   33.8756   51.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0526   33.2663   50.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6845   34.3008   49.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5289   34.0627   48.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1977   34.2472   48.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5095   32.8063   57.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3855   33.5660   57.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4193   33.0304   58.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6248   31.7620   58.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7217   31.0330   58.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6730   31.5567   57.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6494   31.2604   59.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7017   29.8397   59.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1179   29.2473   58.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8726   27.8698   58.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3167   27.3257   57.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9931   28.1530   56.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2204   29.5254   56.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7762   30.0717   57.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8964   32.9895   55.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3590   33.2764   54.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033   31.6415   54.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1697   34.4788   51.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9404   32.7096   50.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1840   32.6052   50.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8938   35.3001   49.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5491   33.7750   48.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0785   33.2565   47.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5660   34.9854   47.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5979   34.2256   49.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9310   35.1363   48.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9957   33.3412   48.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2599   34.5662   56.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5143   33.6012   58.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7449   29.5121   59.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1328   29.5089   60.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1200   27.2134   59.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1339   26.2430   57.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5584   27.7229   55.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9615   30.1787   55.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9473   31.1564   57.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9  2  1  0
  2  3  2  0
  3  4  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 18 19  1  0
 19 20  2  0
  6  7  2  0
  7  2  1  0
 20 15  1  0
 28 23  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-2252444704

> <smiles>
COc1nc(NCC(C)C)nc(Oc2ccc(OCc3ccccc3)nn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.21744

> <delta_g>
-15.971

$$$$
MCULE-9512214259
     RDKit          3D

 34 36  0  0  0  0  0  0  0  0999 V2000
   19.4341   31.9646   55.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8006   31.4251   56.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2994   32.3326   57.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6813   31.8974   58.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5706   30.5503   59.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0725   29.6190   58.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9686   28.2643   58.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4769   27.3211   57.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0800   27.7221   56.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1751   29.0660   56.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6742   30.0465   57.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5677   31.3359   53.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5775   32.0687   54.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5069   33.0474   54.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6285   33.3693   53.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8125   33.6444   54.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9551   33.9740   53.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8860   34.0218   52.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6714   33.7370   51.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5543   33.4170   52.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0129   32.9716   55.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7294   31.2357   54.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3881   33.3982   57.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0701   32.6161   59.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8783   30.2111   60.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2802   27.9431   59.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4036   26.2634   58.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6906   26.9817   55.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8536   29.3693   55.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3624   33.5890   55.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8453   33.6020   55.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9004   34.1936   54.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7689   34.2780   51.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6119   33.7733   50.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  2  1  0
 20 15  1  0
 11  6  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  END
> <name>
MCULE-9512214259

> <smiles>
O=C(Cc1cccc2ccccc12)Nc1ccccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.16936

> <delta_g>
-8.834

$$$$
MCULE-8648948023
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   23.4557   32.7847   57.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6392   32.7948   56.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2208   32.4300   56.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4565   32.4446   55.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   32.7512   54.1025 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.0703   33.1091   53.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4897   33.4560   52.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8087   33.8357   52.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2782   34.2521   50.7563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7343   33.8748   53.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0071   34.2365   53.1708 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3618   33.5399   54.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0389   33.1610   54.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6110   31.9748   58.0398 S   0  0  0  0  0  6  0  0  0  0  0  0
   19.3565   32.6483   58.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6613   31.9856   59.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1471   30.2644   57.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3826   29.3200   58.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9862   27.9955   58.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3473   27.6266   57.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1093   28.5821   56.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4865   28.2164   55.3112 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4998   29.9032   56.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4049   32.1627   55.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7647   33.4277   51.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   33.5719   55.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8773   29.6200   59.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1769   27.2447   59.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0324   26.5841   57.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3036   30.6511   55.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 23 17  1  0
 13  6  1  0
  4 24  1  0
  7 25  1  0
 12 26  1  0
 18 27  1  0
 19 28  1  0
 20 29  1  0
 23 30  1  0
M  CHG  1   5  -1
M  END
> <name>
MCULE-8648948023

> <smiles>
O=c1c(S(=O)(=O)c2cccc(F)c2)c[n-]c2cc(Cl)c(F)cc12

> <IC50[nM]>


> <minimizedAffinity>
-10.70534

> <delta_g>
-11.868

$$$$
MCULE-7643479422
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.0866   31.4091   54.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9416   30.1288   54.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4583   29.0950   54.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5621   28.0373   54.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0714   28.3922   56.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2610   29.7556   56.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7830   30.4600   57.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772   31.8449   57.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3244   32.4122   58.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8741   31.6028   59.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8620   30.2176   59.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3002   29.6445   58.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3285   28.2632   58.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3797   27.6167   57.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1572   32.6667   54.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4689   31.5835   53.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8613   30.8255   52.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3151   33.4494   54.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5981   33.9303   54.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0184   34.1005   53.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1671   33.7842   52.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6064   33.9993   50.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8734   33.3167   52.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4424   33.1404   53.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6189   32.5511   57.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8020   33.2480   56.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078   32.2098   54.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3566   31.4553   53.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2813   27.0125   54.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3411   32.4925   56.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3209   33.5049   58.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3167   32.0575   60.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2944   29.5767   60.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7971   26.6455   57.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4382   27.5165   57.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6671   33.2016   54.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2792   34.1756   55.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0276   34.4866   53.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5943   34.4830   50.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6684   33.0296   50.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8785   34.6429   50.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1908   33.0864   51.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3127   32.8123   58.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5052   31.4675   56.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6710   32.8341   56.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 15  1  0
 15 16  1  0
 16 17  2  0
 16  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 24 18  1  0
  6  2  1  0
 12  7  1  0
 14  5  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-7643479422

> <smiles>
COc1ccc(C)cc1NC(=O)Cn1ncc2c1-c1ccccc1OC2

> <IC50[nM]>


> <minimizedAffinity>
-10.81933

> <delta_g>
-11.259

$$$$
MCULE-9529076665
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4454   33.6945   58.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4262   32.2147   58.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9360   31.3275   59.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8675   29.9507   59.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2807   29.4516   58.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   30.3322   57.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8405   31.7083   57.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2342   29.7025   56.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9869   28.3476   56.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4524   28.0715   54.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3886   29.1683   53.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9261   30.1441   54.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2711   27.5064   57.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2517   28.0738   58.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1218   31.4442   54.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5370   31.6184   53.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9914   30.8485   52.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1855   32.7119   54.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4707   33.1794   53.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4208   33.4569   54.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6728   33.9178   54.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9388   34.0865   53.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9372   33.7856   52.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1831   33.9531   50.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7163   33.3362   52.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4478   33.8808   59.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3493   34.1318   58.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5532   34.1551   58.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3931   31.7189   60.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2761   29.2589   60.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159   32.4024   56.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1247   27.0737   54.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3323   27.3593   57.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6935   26.5628   56.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4262   31.5525   53.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9335   32.2111   54.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6486   33.2591   54.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1903   33.3158   55.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4449   34.1464   55.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9199   34.4500   52.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0833   34.5663   50.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3288   32.9657   50.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3176   34.4502   50.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  9 13  1  0
 13 14  1  0
  7  2  1  0
 12  8  1  0
 25 19  1  0
 14  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
M  END
> <name>
MCULE-9529076665

> <smiles>
Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1cccc(C)n1)CO2

> <IC50[nM]>


> <minimizedAffinity>
-10.4119

> <delta_g>
-12.493

$$$$
MCULE-8509201159
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   23.5795   32.8176   56.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5092   33.6376   53.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5139   34.2364   53.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2384   33.9663   55.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0915   33.2322   55.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5993   33.0055   54.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3444   33.8622   49.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0819   33.6617   48.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9677   33.4535   49.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1118   33.4459   51.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3700   33.6464   51.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4849   33.8544   50.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9606   34.3257   47.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487   34.0534   48.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0744   33.0479   56.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6881   33.4974   58.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7586   32.5113   58.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6131   32.7845   59.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3437   31.2805   58.9809 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5920   30.1568   59.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0196   29.3414   58.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8423   27.9567   58.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3323   27.2064   57.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0015   27.8303   56.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1815   29.2047   56.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6904   29.9567   57.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7898   31.7478   56.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0812   33.4232   57.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9657   33.6681   47.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9776   33.2956   49.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2318   33.2814   51.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4770   34.0125   51.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0601   34.9575   47.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7766   34.8503   46.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7449   33.3799   46.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7750   33.8246   55.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5602   32.0997   56.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6025   33.5974   58.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1579   34.4573   58.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3418   31.1572   58.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2576   29.5217   60.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7650   30.5359   60.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1067   27.4585   59.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1913   26.1213   57.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5985   27.2379   55.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9223   29.6969   55.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8345   31.0406   57.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  5  6  2  0
 11 12  2  0
 12  7  1  0
  6  2  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-8509201159

> <smiles>
COc1cccc(-c2noc(CCCC(=O)NCc3ccccc3)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.61087

> <delta_g>
-16.259

$$$$
MCULE-1671143178
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   23.0491   31.6994   57.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0141   32.2832   57.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8259   33.0398   56.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7678   33.2715   55.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0972   33.6236   55.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9830   33.8447   54.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5517   33.7140   52.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4335   33.9317   51.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0331   33.8077   50.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7213   33.4580   50.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8158   33.2341   51.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2221   33.3602   52.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3344   33.1416   53.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8138   32.2489   58.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7062   30.9717   58.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0059   30.8944   60.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6094   29.6901   60.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0381   29.0149   59.4478 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1172   29.8030   58.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5972   29.5051   57.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3770   30.5496   56.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8717   30.2858   54.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   28.9777   54.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7650   27.9334   55.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2694   28.2039   56.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4276   27.1819   57.5266 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9015   33.4792   55.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4564   33.7304   56.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4743   34.2090   52.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7544   33.9864   49.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4000   33.3586   49.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7770   32.9571   51.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2898   32.8660   53.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9205   33.0372   58.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9062   32.4130   57.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6036   31.5851   56.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7122   31.1120   54.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1775   28.7710   53.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5223   26.9004   55.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 19 15  1  0
 25 20  1  0
 13  4  1  0
 12  7  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END
> <name>
MCULE-1671143178

> <smiles>
O=C(Cn1nnnc1-c1ccccc1F)Nc1cnc2ccccc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.70391

> <delta_g>
-13.714

$$$$
MCULE-7193940561
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   22.9856   32.7163   57.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8835   31.8851   57.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7153   33.5668   56.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4167   33.6394   54.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7354   34.0488   54.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3885   34.1098   53.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7221   33.7527   52.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3630   33.8047   51.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7125   33.4434   49.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3894   33.0189   50.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7227   32.9575   51.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3805   33.3219   52.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7374   33.2714   53.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0181   32.9246   58.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5626   32.7927   57.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5370   31.9904   55.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6581   30.9379   56.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   29.7353   55.8617 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3718   28.7790   56.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0714   27.5008   56.7502 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3410   27.0400   57.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8014   27.9402   58.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8232   29.0721   58.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273   30.3648   58.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7018   30.5244   59.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1794   31.3553   57.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9215   34.2126   56.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2870   34.3428   55.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4100   34.1389   51.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2463   33.4949   49.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8718   32.7332   49.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6757   32.6221   51.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6905   32.9393   53.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1719   33.9307   58.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2136   32.1502   59.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   33.3609   56.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9190   33.1861   58.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4230   32.9815   55.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4423   31.9797   54.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6578   31.7743   54.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1883   25.9869   58.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8905   30.2515   60.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5673   29.8679   60.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9946   31.5705   60.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 26 17  1  0
 13  4  1  0
 23 19  1  0
 12  7  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-7193940561

> <smiles>
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cnc2ccccc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.84803

> <delta_g>
-9.538

$$$$
MCULE-2197453289
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   23.7176   32.7462   57.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5376   32.9276   56.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0625   33.2835   55.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8043   33.4841   54.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1326   33.2976   53.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7926   33.4770   51.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1428   33.8489   51.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8195   34.0387   53.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1489   33.8565   54.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7999   34.0268   50.7153 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3308   34.5714   49.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2787   34.5379   48.6378 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3594   33.9623   49.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0830   33.6483   50.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4674   32.8303   57.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9663   31.4300   58.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1684   30.9251   59.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7034   29.6633   59.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0308   28.8869   58.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8184   29.3555   57.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1391   28.5535   56.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9177   28.9967   55.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3762   30.2479   55.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0544   31.0573   55.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2899   30.6390   57.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0442   33.4179   55.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0719   33.0062   53.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2499   33.3256   51.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8798   34.3315   53.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6897   34.0091   55.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3183   34.9735   49.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8859   33.2480   58.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5984   33.3843   57.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7002   31.5356   60.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8666   29.2792   60.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6604   27.8912   59.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7763   27.5603   57.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3819   28.3578   54.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2056   30.6022   53.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4145   32.0453   55.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 25 16  1  0
  9  4  1  0
 25 20  1  0
 14 10  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-2197453289

> <smiles>
O=C(Cc1cccc2ccccc12)Nc1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.73884

> <delta_g>
-13.028

$$$$
MCULE-5072874120
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   17.7635   32.1438   54.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7605   31.5793   55.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1339   30.2711   54.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4770   29.3644   53.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2811   28.0631   54.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6389   27.0927   53.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1845   27.4183   52.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3815   28.7173   51.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0244   29.6807   52.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5320   26.4594   51.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1977   25.1586   51.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6007   24.6250   50.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5611   25.6107   49.8688 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1215   26.7258   50.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7745   32.2682   56.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0661   32.6855   55.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0610   32.9065   53.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2291   33.2842   53.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4138   33.4534   54.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4311   33.2523   55.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2647   32.8756   56.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0570   31.5151   57.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   30.1091   57.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2808   29.3984   58.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5071   30.0806   59.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063   31.4729   59.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2793   32.1854   58.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9932   29.9265   55.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6374   27.7988   55.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4921   26.0767   54.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0290   28.9827   50.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735   30.6965   52.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3987   24.6429   52.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2559   33.1872   56.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1276   32.7807   53.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2140   33.4484   52.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3351   33.7456   53.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3657   33.3907   55.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2843   32.7263   57.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8731   29.5621   56.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2799   28.2985   58.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6862   29.5207   60.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6848   32.0128   60.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2746   33.2852   58.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9  4  1  0
 21 16  1  0
 27 22  1  0
 14 10  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-5072874120

> <smiles>
O=C(Nc1ccc(-n2cnnn2)cc1)C(c1ccccc1)c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.15233

> <delta_g>
-14.31

$$$$
MCULE-6684879177
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   22.7268   32.5804   57.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8843   32.2211   57.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2160   33.1167   55.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8871   33.3571   54.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1501   33.2048   53.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7424   33.4254   52.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0884   33.8049   52.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8297   33.9604   53.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   33.7367   54.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6763   34.0248   50.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1433   34.6060   49.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0403   34.6056   48.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1537   34.0135   49.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9467   33.6573   50.6466 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6789   32.4903   58.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3916   32.0579   57.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7244   28.2512   55.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2971   28.8376   56.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5278   27.9883   57.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0499   28.4869   58.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3442   29.8435   58.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1242   30.7119   57.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6256   30.2093   56.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3787   31.1477   55.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2183   33.3720   55.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0923   32.9081   53.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1499   33.3006   51.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8872   34.2587   53.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8175   33.8619   55.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1234   35.0095   49.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5734   33.4877   58.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0438   31.7307   58.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9771   27.4861   55.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2462   29.0471   54.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5313   27.7920   54.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2936   26.9169   57.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2308   27.8085   59.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516   30.2330   59.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1166   32.1440   55.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2884   31.2199   54.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512   30.7629   54.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 22 23  2  0
 23 24  1  0
 23 18  1  0
  9  4  1  0
 14 10  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 15 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-6684879177

> <smiles>
Cc1cccc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.35507

> <delta_g>
-14.956

$$$$
MCULE-3924597566
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.5350   31.2437   58.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1276   28.6854   56.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3023   27.5634   57.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8686   27.6925   58.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2659   28.9479   58.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1026   30.0798   57.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5346   29.9459   56.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6097   27.9212   53.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9214   29.2015   52.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5372   29.6020   54.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5316   28.5159   54.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9701   27.4569   54.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2109   25.8884   52.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9221   27.0672   52.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5798   32.4022   57.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8869   32.4791   56.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9493   32.0384   57.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6939   33.0978   55.7167 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6596   33.3437   54.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9995   33.6333   54.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8988   33.8662   53.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4666   33.8119   52.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1278   33.5226   52.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2303   33.2902   53.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2368   34.0179   51.4920 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8540   33.3266   50.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9893   26.5715   56.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0013   26.8064   58.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7125   29.0482   59.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4041   30.8351   56.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667   25.9808   53.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1567   25.8797   52.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6947   24.9518   52.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6677   26.6843   51.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1639   27.6830   51.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7320   32.3769   57.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5252   33.2861   58.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7351   33.4126   55.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3550   33.6796   56.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9520   34.0932   54.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7740   33.4767   51.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1776   33.0634   53.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3376   32.3940   50.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1785   33.9607   49.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7499   33.0905   49.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 25  1  0
 25 26  1  0
 22 23  1  0
 23 24  2  0
  6  7  2  0
 11 12  2  0
 12  8  1  0
  7  2  1  0
 24 19  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-3924597566

> <smiles>
CCc1noc(-c2cccc(OCC(=O)Nc3ccc(OC)cc3)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.19239

> <delta_g>
-10.676

$$$$
MCULE-2812937799
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.8761   31.8465   59.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0815   33.0032   55.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7588   32.4829   57.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0659   32.0778   58.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6776   32.1859   58.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9947   32.7065   57.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6866   33.1104   56.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6120   33.9062   52.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6267   34.1941   53.7064 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1143   33.8651   54.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8389   33.4127   54.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4853   33.4207   53.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1903   32.8920   50.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6955   34.1014   51.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9322   30.5079   59.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2407   29.4805   58.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0066   28.3487   59.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9822   29.9803   57.6259 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3873   29.3300   56.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0353   28.0660   56.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4527   27.6211   55.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3840   28.5689   54.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0324   30.0745   55.0891 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979   28.3678   53.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8752   29.5173   52.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0922   27.0183   53.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8546   32.3912   57.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6184   31.6742   59.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8993   32.8002   57.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1301   33.5156   55.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8659   32.1153   51.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3410   33.1890   50.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9985   32.4967   50.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7453   34.2826   51.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0590   34.9591   51.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9899   30.2222   59.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3923   30.4950   60.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2688   30.9548   57.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6444   28.3643   52.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4821   30.0071   53.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4402   30.2483   52.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0393   29.1238   52.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8817   26.6158   54.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1476   27.1502   52.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7394   26.3178   52.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 22 23  1  0
  5  6  1  0
  6  7  2  0
 11 12  2  0
 12  8  1  0
  7  2  1  0
 23 19  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-2812937799

> <smiles>
CCc1noc(-c2ccc(OCC(=O)Nc3nnc(C(C)C)s3)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.18017

> <delta_g>
-15.099

$$$$
MCULE-1138334142
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.3737   30.8925   55.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7095   30.6960   54.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9530   31.5418   53.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5839   29.8707   56.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1699   30.1479   57.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3433   29.1412   58.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162   27.8432   58.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3089   27.5528   57.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1396   28.5599   56.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7937   32.2691   55.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5194   34.1390   50.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9904   33.8013   52.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8428   33.8602   53.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3132   33.5279   54.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9744   33.5505   55.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599   33.1879   54.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2195   32.8452   55.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0174   32.6358   55.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9587   32.8142   53.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1856   33.1648   53.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6677   33.4720   52.2301 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.1113   29.4542   53.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091   29.2865   52.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4379   28.0520   52.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   27.7278   51.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8645   26.5695   51.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8755   25.7239   52.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6654   26.0356   53.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4437   27.1938   53.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4987   31.1728   58.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8194   29.3772   59.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   27.0518   59.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9616   26.5306   57.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6486   28.3203   55.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0122   32.3578   56.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9795   32.9510   55.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4430   34.7286   50.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7334   33.2100   50.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7668   34.7241   50.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8958   34.1456   53.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1777   29.5327   53.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9061   28.5778   54.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6669   30.1696   52.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0257   29.1787   51.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6332   28.3906   50.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2416   26.3238   50.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2613   24.8113   52.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6753   25.3679   54.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0661   27.4345   54.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 12  1  0
 20 16  1  0
 29 24  1  0
  9  4  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  CHG  1  21  -1
M  END
> <name>
MCULE-1138334142

> <smiles>
Cc1cc(=O)n2nc(CN(C(=O)CCc3ccccc3)c3ccccc3)nc2[n-]1

> <IC50[nM]>


> <minimizedAffinity>
-11.2738

> <delta_g>
-10.338

$$$$
MCULE-6471901540
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.9100   31.7275   54.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7134   32.8495   54.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7191   31.4720   55.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5808   27.4514   51.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1923   28.5391   52.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5849   28.6805   52.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1569   29.7107   53.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3362   30.6023   53.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9450   30.4936   53.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767   29.4635   53.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173   30.2548   56.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2291   30.2197   57.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2212   29.0366   58.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6924   27.8803   58.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6916   26.7438   58.7257 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1550   27.8896   56.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1584   29.0749   55.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5832   32.5860   56.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6395   32.9621   55.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4058   32.8461   53.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5413   33.2287   53.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505   33.2895   51.9938 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.1247   33.7236   51.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4615   33.7871   50.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0744   34.0849   52.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7340   34.0193   54.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5024   34.3177   55.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4276   33.5743   54.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8526   33.4214   55.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1492   26.6837   52.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7895   27.8766   50.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3553   26.9963   50.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2322   27.9753   51.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2506   29.8207   53.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2987   31.2195   54.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2823   29.3773   52.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6426   31.1371   58.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6324   29.0237   59.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7287   26.9702   56.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7159   29.0836   54.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9485   33.4661   56.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1020   32.2463   57.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5358   33.9897   50.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2133   32.8263   49.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8805   34.5915   49.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0686   34.4172   52.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 29 19  2  0
 17 11  1  0
 28 21  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-6471901540

> <smiles>
Cc1ccc(C(=O)N(Cc2nc3[n-]c(C)cc(=O)n3n2)c2ccc(F)cc2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.59249

> <delta_g>
-11.902

$$$$
MCULE-5053688913
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.5981   30.8540   55.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4270   29.9264   56.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9564   28.7921   56.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8368   30.3197   57.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0226   31.6804   57.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4125   32.0873   59.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6429   31.1363   60.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4881   29.7749   59.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0842   29.3462   58.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9393   27.8811   58.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2959   30.5164   53.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1268   29.6747   52.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8130   29.3362   51.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6620   29.8413   51.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3613   29.5163   49.7722 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8212   30.6793   51.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1367   31.0117   53.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   32.2337   55.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8683   34.0205   50.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2898   33.7716   51.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0880   33.9559   52.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5086   33.7088   54.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1179   33.8372   55.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1739   33.3067   54.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3994   33.0113   55.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2456   32.6669   54.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2365   32.7605   53.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4573   33.1530   52.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9853   33.3797   51.6479 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.8611   32.4265   56.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5384   33.1573   59.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9480   31.4586   61.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6850   29.0327   60.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8840   27.3223   59.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0201   27.7120   57.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8076   27.5353   57.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0441   29.2727   53.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4772   28.6724   51.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113   31.0811   51.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4634   31.6752   53.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3337   32.2988   56.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2366   32.9020   55.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8747   34.4535   50.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9305   33.0695   49.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2206   34.7196   49.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1331   34.2786   52.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 20  1  0
 28 24  1  0
  9  4  1  0
 17 11  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
M  CHG  1  29  -1
M  END
> <name>
MCULE-5053688913

> <smiles>
Cc1cc(=O)n2nc(CN(C(=O)c3ccccc3C)c3ccc(F)cc3)nc2[n-]1

> <IC50[nM]>


> <minimizedAffinity>
-10.76952

> <delta_g>
-10.773

$$$$
MCULE-1142769589
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.0207   30.3501   55.1464 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6296   29.8038   53.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830   30.5035   53.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6739   30.1701   59.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1762   29.4663   58.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9160   28.0938   58.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3669   27.4700   57.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0775   28.2139   56.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3488   29.5877   56.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8784   30.2042   57.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1570   31.8222   55.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4821   32.3319   54.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7010   32.5981   53.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9580   32.9820   53.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6853   33.3460   52.2784 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.9683   33.6784   52.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7711   34.0811   51.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5791   33.6917   53.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7823   33.2960   54.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2152   33.2654   56.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4708   32.9581   54.6527 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5217   32.5621   55.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8337   28.3028   53.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798   27.6350   52.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2460   28.1098   51.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1872   27.4885   51.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5556   26.3850   51.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9861   25.8980   52.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0455   26.5171   53.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3055   29.6491   60.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7739   30.1701   59.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3073   31.2072   59.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1453   27.5049   59.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1607   26.3897   57.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6301   27.7140   55.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   31.2883   57.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3737   32.2644   54.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0632   32.1105   56.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7115   34.5528   51.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9957   33.1890   50.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1903   34.7946   50.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6342   33.9868   53.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7463   28.1614   53.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9075   27.8351   54.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7433   28.9780   51.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8507   27.8701   50.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7181   25.8989   51.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4904   25.0248   53.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3850   26.1254   54.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  1  2  1  0
  2  3  2  0
  2 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  9 10  2  0
 10  5  1  0
 22 12  2  0
 29 24  1  0
 21 14  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-1142769589

> <smiles>
Cc1cccc(N(Cc2nc3[n-]c(C)cc(=O)n3n2)C(=O)Cc2ccccc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.47694

> <delta_g>
-9.841

$$$$
MCULE-7765541796
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.8563   30.2153   55.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5854   29.5119   53.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9277   28.3555   53.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8093   30.3241   59.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1836   29.5466   58.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0411   28.1629   58.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5097   27.4547   57.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143   28.1229   56.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2368   29.5160   56.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7994   30.2020   57.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8612   30.1996   52.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5600   30.5482   51.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907   31.1811   50.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5253   31.4512   50.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8243   31.0778   51.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4883   30.4399   52.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9941   31.6906   55.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3506   32.1639   54.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6275   32.4333   53.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756   32.8460   53.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6427   33.2347   52.3067 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.8978   33.6069   52.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7467   34.0325   51.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4484   33.6404   53.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6056   33.2231   55.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9722   33.2202   56.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3270   32.8365   54.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3465   32.4187   55.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4770   29.9112   60.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9046   30.2526   59.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5052   31.3788   59.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3479   27.6338   59.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989   26.3624   57.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6971   27.5418   55.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9443   31.2898   57.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6334   30.3240   51.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4384   31.4668   49.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0003   31.9598   49.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7472   31.2867   51.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9329   30.1274   53.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2580   32.0870   54.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8279   32.0539   56.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6740   34.4974   51.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9944   33.1520   50.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   34.7578   50.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4882   33.9668   54.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  2  0
 10  5  1  0
 28 18  2  0
 16 11  1  0
 27 20  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
M  CHG  1  21  -1
M  END
> <name>
MCULE-7765541796

> <smiles>
Cc1cccc(N(Cc2nc3[n-]c(C)cc(=O)n3n2)C(=O)c2ccccc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.46422

> <delta_g>
-10.765

$$$$
MCULE-4726711840
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.8719   30.2130   55.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5720   29.5202   53.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9076   28.3674   53.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7067   30.2593   59.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1893   29.4874   58.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0039   28.1081   58.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4612   27.4252   57.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0983   28.1171   56.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2766   29.5043   56.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8147   30.1700   57.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8170   30.2150   52.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4922   30.5963   51.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7910   31.2251   50.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4246   31.4531   50.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7556   32.0555   49.7853 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7425   31.0555   51.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4383   30.4211   52.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0043   31.6891   55.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   32.1686   54.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6324   32.4403   53.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8806   32.8527   53.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6472   33.2403   52.3019 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.9028   33.6116   52.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7514   34.0366   51.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4544   33.6450   53.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6121   33.2281   55.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9784   33.2230   56.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3329   32.8433   54.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3527   32.4256   55.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3797   29.7714   60.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8059   30.2860   59.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3138   31.2862   59.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2858   27.5629   59.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3160   26.3363   57.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6610   27.5578   55.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9472   31.2611   57.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5697   30.4009   51.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3141   31.5384   49.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6621   31.2399   52.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9049   30.0846   53.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2644   32.0884   54.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8401   32.0450   56.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6790   34.5012   51.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9985   33.1559   50.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1941   34.7620   50.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4945   33.9710   54.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 10  2  0
 10  5  1  0
 29 19  2  0
 17 11  1  0
 28 21  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-4726711840

> <smiles>
Cc1cccc(N(Cc2nc3[n-]c(C)cc(=O)n3n2)C(=O)c2ccc(F)cc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.62096

> <delta_g>
-10.934

$$$$
MCULE-1021127607
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.8911   30.1551   55.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5680   29.4031   53.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6353   28.1759   53.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7722   30.3230   59.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1692   29.5435   58.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0148   28.1588   58.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4907   27.4401   57.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1256   28.0986   56.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2763   29.4848   56.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8097   30.1920   57.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1453   30.0925   52.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0732   30.2896   51.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6814   30.9506   50.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3774   31.4355   50.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4637   31.2637   51.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8539   30.5966   52.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9609   30.4376   53.5688 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9216   31.6371   55.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2435   32.2081   54.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5593   32.5081   53.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8128   32.9017   53.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6258   33.2731   52.4052 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.8819   33.5928   52.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7786   34.0054   51.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3976   33.5883   54.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5083   33.1817   55.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8486   33.1246   56.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2254   32.8589   54.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2149   32.4352   55.5567 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4413   29.8953   60.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8692   30.2732   59.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4484   31.3723   59.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3074   27.6362   59.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3635   26.3505   57.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7119   27.5171   55.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9494   31.2800   57.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1056   29.9259   51.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4003   31.0898   49.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0697   31.9533   49.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4395   31.6539   51.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1558   31.9979   54.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7320   31.9674   56.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7097   34.4338   52.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0147   33.1254   51.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2638   34.7572   51.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4430   33.8769   54.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  9 10  2  0
 10  5  1  0
 29 19  2  0
 16 11  1  0
 28 21  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-1021127607

> <smiles>
Cc1cccc(N(Cc2nc3[n-]c(C)cc(=O)n3n2)C(=O)c2ccccc2F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.60049

> <delta_g>
-11.766

$$$$
MCULE-1942718835
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   18.9963   29.3586   55.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0598   28.3421   54.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6177   30.6394   54.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949   31.2642   59.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2286   30.0858   58.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1505   28.8074   59.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6977   27.7226   58.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3258   27.9067   56.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4131   29.1784   56.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8259   30.2698   57.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8856   30.8002   53.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   30.7505   53.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7913   30.8829   52.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4843   31.0669   50.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8773   31.1188   50.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6481   31.2568   49.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5598   30.9670   52.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629   31.8448   55.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5013   32.2660   54.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7239   32.5247   53.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9768   32.9189   53.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6969   33.2954   52.2552 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.9768   33.6414   52.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7740   34.0523   51.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5894   33.6603   53.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7967   33.2578   54.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2235   33.2394   56.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4904   32.9024   54.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5402   32.5134   55.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045   31.0357   60.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7462   31.4799   59.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0759   32.1408   59.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4480   28.6563   60.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6345   26.7234   58.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9650   27.0548   56.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8348   31.2776   56.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9152   30.6039   54.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6921   30.8410   52.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9358   31.1711   49.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7072   31.4464   49.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5596   30.3285   49.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2430   32.0967   49.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6597   30.9792   52.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4560   32.6742   55.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2948   31.5918   56.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7094   34.5345   51.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0078   33.1624   50.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1848   34.7591   50.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6420   33.9645   53.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
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 26 28  1  0
 28 29  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 10  2  0
 10  5  1  0
 29 19  2  0
 17 11  1  0
 28 21  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-1942718835

> <smiles>
Cc1cccc(C(=O)N(Cc2nc3[n-]c(C)cc(=O)n3n2)c2cccc(C)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.67098

> <delta_g>
-8.949

$$$$
MCULE-1757705177
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5643   29.5796   58.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8545   29.5738   57.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3962   28.4239   56.9773 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7697   28.3933   55.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2224   27.3745   55.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7492   27.9088   53.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9653   29.2245   53.8470 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6220   29.5384   54.9909 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0914   30.7901   55.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8667   31.9342   54.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7101   30.8852   56.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   27.0978   52.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4937   25.8610   53.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8497   25.1204   52.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7980   25.6417   51.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3366   26.8293   50.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9562   27.5287   51.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2201   32.1566   57.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6062   32.5271   56.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5869   32.5697   57.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5828   32.8228   55.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6725   33.1983   54.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8968   33.6604   55.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9275   34.0107   54.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7336   33.8980   52.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7212   34.2334   51.9490 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5267   33.4406   52.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4969   33.0907   53.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8200   29.5735   59.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2015   28.6866   58.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1869   30.4829   58.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6857   32.8558   55.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7563   32.0649   53.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9937   31.7188   53.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5517   25.4733   54.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3940   24.1463   52.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2893   25.0546   50.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4007   28.5004   51.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5200   32.9730   57.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2973   32.0004   58.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6657   32.7613   54.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0504   33.7490   56.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8883   34.3742   54.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3818   33.3542   51.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5393   32.7274   52.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 11  2  1  0
 28 22  1  0
  8  4  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-1757705177

> <smiles>
Cc1nc2nc(-c3cccnc3)nn2c(C)c1CC(=O)Nc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.86936

> <delta_g>
-11.083

$$$$
MCULE-5836911838
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.7925   30.9523   56.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8933   29.6559   57.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5773   29.6767   58.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4534   28.4990   57.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8249   28.4601   55.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2965   27.4329   55.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8001   27.9645   54.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0052   29.2808   53.8948 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6571   29.6038   55.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   30.8545   55.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8833   31.9998   54.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1187   27.1450   53.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5026   25.9405   53.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8582   25.1776   52.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8502   25.6454   51.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4321   26.8011   50.7334 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0506   27.5224   51.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4157   32.2053   57.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7064   32.9800   55.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7938   32.4598   56.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8242   32.1892   57.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7185   33.6102   50.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8016   33.6850   52.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9892   34.0763   52.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0687   34.1126   54.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9646   33.7483   55.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7700   33.3401   54.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7007   33.3061   53.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8180   29.6536   59.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2326   28.7981   58.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1780   30.5935   58.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6752   32.9102   55.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7672   32.1636   53.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0160   31.7633   53.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5264   25.5952   54.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3684   24.2280   52.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3408   25.0410   50.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299   28.4688   51.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5216   32.1011   58.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7638   33.0556   56.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7558   33.1200   54.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9295   32.9000   50.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4816   34.6054   50.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6834   33.2704   50.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8627   34.3561   52.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0020   34.4285   54.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0336   33.7822   56.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7716   32.9782   52.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 27 28  2  0
 28 23  1  0
 10  1  2  0
  9  5  1  0
 17 12  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-5836911838

> <smiles>
Cc1cccc(NC(=O)Cc2c(C)nc3nc(-c4cccnc4)nn3c2C)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.00671

> <delta_g>
-12.7

$$$$
MCULE-6628310961
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.7620   31.0576   56.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0361   29.7216   57.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7909   29.7090   58.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6543   28.5627   57.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9867   28.5497   56.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4983   27.5271   55.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9370   28.0880   54.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419   29.4217   54.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7182   29.7218   55.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1050   30.9809   55.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7541   32.1551   54.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2811   27.2812   53.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6119   26.0986   53.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9924   25.3483   52.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0611   25.8070   51.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6953   26.9422   50.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2903   27.6501   51.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1963   32.3297   57.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4956   32.6224   55.6379 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4386   32.9205   56.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2447   33.5967   57.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3806   33.7212   52.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0880   33.3541   52.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1546   32.9956   53.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4982   32.9992   54.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7934   33.3665   55.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7249   33.7245   54.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2595   33.6951   50.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3851   34.0914   51.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746   29.7210   59.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4081   28.8004   59.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4381   30.5965   59.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4964   33.0173   55.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6151   32.4106   54.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8941   31.8963   54.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5743   25.7606   54.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4624   24.4155   52.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5711   25.2126   50.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8148   28.5776   51.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4247   32.1146   58.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3788   33.0613   57.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7178   32.0623   55.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7990   33.3455   51.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1365   32.7069   53.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0855   33.3752   56.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7435   34.0127   54.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9275   32.6475   50.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5207   34.3369   50.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2331   33.7943   50.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 10  1  2  0
  9  5  1  0
 17 12  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-6628310961

> <smiles>
COc1ccc(NC(=O)Cc2c(C)nc3nc(-c4cccnc4)nn3c2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.64552

> <delta_g>
-11.384

$$$$
MCULE-3947701249
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.8213   30.9940   56.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0062   29.6734   57.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7255   29.6738   58.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6103   28.5135   57.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9479   28.4929   55.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4520   27.4668   55.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8920   28.0198   54.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0264   29.3501   54.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6992   29.6581   55.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1403   30.9134   55.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7943   32.0819   54.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2197   27.2097   53.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5915   26.0016   53.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9595   25.2611   52.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9747   25.7546   51.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5679   26.9146   50.8518 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1766   27.6130   51.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4062   32.2504   57.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5318   32.6909   55.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6933   32.6610   56.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7259   32.8986   57.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2762   34.0126   51.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3194   33.6459   52.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0388   33.1759   51.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1398   32.8651   53.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4999   33.0274   54.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7731   33.5117   54.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6739   33.8230   53.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869   29.6734   59.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3565   28.7760   58.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3555   30.5723   58.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5374   32.9493   55.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6574   32.3306   54.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9350   31.8206   54.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5961   25.6362   54.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4613   24.3088   52.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4750   25.1679   50.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6682   28.5606   51.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6293   32.0778   58.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6719   33.0604   57.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5985   32.4387   54.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2172   34.3733   51.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780   33.1281   50.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8352   34.8054   50.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7356   33.0495   50.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1375   32.4885   52.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0721   33.6503   55.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6718   34.2113   53.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 10  1  2  0
  9  5  1  0
 17 12  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-3947701249

> <smiles>
Cc1ccc(NC(=O)Cc2c(C)nc3nc(-c4cccnc4)nn3c2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.62075

> <delta_g>
-12.556

$$$$
MCULE-7888324694
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   16.2205   25.9765   53.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2961   26.4031   52.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935   27.6674   52.0830 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1698   28.7090   52.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6312   29.9957   52.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1559   30.9781   53.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2256   30.6816   54.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7634   29.3947   54.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2413   28.4148   53.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8290   31.5399   55.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1805   31.2599   55.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2095   30.8681   57.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832   29.5242   57.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1235   29.1623   59.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2995   30.1376   60.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4414   31.4748   59.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4014   31.8389   58.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8876   25.5004   51.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1414   26.0350   50.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7334   25.2186   49.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0579   23.8528   49.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7902   23.3122   50.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2003   24.1349   51.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6332   23.0404   48.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4330   23.0266   47.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4629   22.1049   46.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7047   21.5339   46.6489 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4226   22.0914   47.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6352   27.8711   51.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7851   30.2427   52.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7203   31.9882   53.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6071   29.1482   55.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6765   27.4046   53.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5649   30.4337   55.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8107   32.1455   55.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9514   28.7496   56.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0162   28.1063   59.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3264   29.8521   61.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   32.2440   60.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5213   32.8948   58.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8745   27.1021   50.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1563   25.6477   48.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0425   22.2416   50.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7700   23.7070   52.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5789   23.6852   47.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  1  0
  8  9  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  1  0
 22 23  2  0
  9  4  1  0
 23 18  1  0
 17 12  1  0
 28 24  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-7888324694

> <smiles>
O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.70666

> <delta_g>
-14.254

$$$$
MCULE-6247477037
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.2369   30.8955   58.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862   32.1904   58.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7985   32.5236   59.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4949   29.7878   59.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0610   28.4408   56.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5683   29.4843   56.8115 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771   28.9724   58.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5682   27.6760   58.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0278   27.3194   56.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   25.9454   52.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2757   27.1382   53.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5916   28.1461   52.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3637   29.2382   52.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8353   29.3258   53.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5464   28.3220   54.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   27.2276   54.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6103   33.1639   57.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0627   32.7166   57.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6200   33.0247   56.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0752   32.8768   55.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0611   33.3515   54.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1572   33.7901   54.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8665   33.5710   56.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9011   33.3731   52.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7879   34.1116   52.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6433   34.1385   50.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6102   33.4277   50.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7214   32.6902   50.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8655   32.6625   52.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1247   30.7047   58.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7046   30.1807   59.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1813   29.1560   59.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1110   25.4076   53.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6145   26.2786   52.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1047   25.2756   52.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2288   28.0765   51.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6016   30.0316   51.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4410   30.1927   54.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378   26.4271   55.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1738   33.2416   56.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5974   34.1357   58.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6623   33.2348   58.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0981   31.6264   57.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6055   34.6753   52.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3453   34.7211   50.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4964   33.4488   48.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9055   32.1292   50.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1603   32.0780   52.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  5  1  0
  5  6  2  0
  6  7  1  0
  7  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  2  0
 22 23  1  0
  7  8  2  0
  8  9  1  0
 15 16  2  0
 16 11  1  0
  9  5  1  0
 23 19  1  0
 29 24  1  0
  1 30  1  0
  4 31  1  0
  4 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-6247477037

> <smiles>
Cc1cccc(-c2nc(CNC(=O)CCc3nc(-c4ccccc4)no3)no2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59939

> <delta_g>
-12.309

$$$$
MCULE-1017947447
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   21.0008   32.6914   53.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3501   32.9687   54.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5125   31.9058   52.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2138   33.8381   51.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0243   34.0607   52.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5381   33.8331   54.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2298   33.3862   54.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4023   33.1719   53.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8999   33.3866   52.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5943   35.1145   47.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8018   34.6474   48.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9622   34.5997   49.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7401   34.0755   50.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0033   33.8075   50.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0454   34.1878   48.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2107   31.2763   52.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2882   30.1237   53.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4970   28.8651   53.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779   28.1249   54.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2581   29.0156   55.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1454   30.2586   54.8868 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2014   28.4650   56.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7477   29.4182   57.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0220   28.9694   59.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5407   29.8441   59.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7944   31.1728   59.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5331   31.6279   58.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0146   30.7554   57.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0708   31.7640   51.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0554   34.4189   52.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1874   34.0064   55.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8484   33.2023   55.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2537   33.1992   51.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1478   36.1197   47.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5609   35.1510   46.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9193   34.4218   46.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4881   32.0109   52.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8878   30.9142   51.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527   28.2420   56.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8276   27.5609   56.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8268   27.9206   59.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7495   29.4845   60.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2008   31.8623   60.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7358   32.6763   58.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8141   31.1189   56.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
  8  9  2  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9  4  1  0
 21 17  1  0
 28 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 16 37  1  0
 16 38  1  0
 22 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-1017947447

> <smiles>
Cc1nc(-c2cccc(C(=O)NCc3noc(Cc4ccccc4)n3)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.80186

> <delta_g>
-12.858

$$$$
MCULE-9024099865
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.7941   32.7480   53.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9527   33.5694   54.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5026   31.4207   53.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0272   33.7375   52.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8764   33.8944   53.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4096   33.6729   54.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0827   33.2981   54.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2172   33.1502   53.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6948   33.3585   52.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3144   34.9053   47.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5538   34.4876   48.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7231   34.4209   49.8859 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5333   33.9675   50.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8076   33.7594   50.5354 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8223   34.1054   49.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1747   30.9123   54.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2232   29.9554   55.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5747   28.7788   55.1650 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8957   28.2209   56.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7045   29.1203   57.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9359   30.2032   56.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1866   28.7588   58.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1442   29.9457   59.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9932   31.1095   58.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4190   32.3718   58.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2087   33.4513   58.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5776   33.2803   58.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1586   32.0299   58.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3710   30.9488   58.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2273   30.7863   53.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9227   34.1956   53.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0888   33.7941   55.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7164   33.1189   55.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0179   33.2233   51.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7674   35.8596   47.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2777   35.0308   46.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7192   34.1376   46.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5144   31.7527   54.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7899   30.3891   53.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5508   27.9550   58.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2336   28.4335   58.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1022   30.2867   59.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   29.6006   60.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3393   32.5126   58.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7499   34.4382   58.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   34.1318   57.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2394   31.8950   58.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8347   29.9639   58.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 21  2  0
  8  9  2  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9  4  1  0
 21 17  1  0
 29 24  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 16 38  1  0
 16 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-9024099865

> <smiles>
Cc1nc(-c2cccc(C(=O)NCc3noc(CCc4ccccc4)n3)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.94449

> <delta_g>
-12.067

$$$$
MCULE-8357737044
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.6561   31.5255   49.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0473   32.3740   50.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8845   32.1101   51.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4891   33.8146   50.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8358   33.9251   51.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6691   33.8190   52.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6287   33.4247   53.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0692   33.5611   54.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3246   34.0321   54.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7230   34.2017   53.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2292   33.2262   55.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8307   33.1926   55.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0361   32.8701   56.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6300   32.5779   57.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0173   32.6076   58.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8125   32.9300   56.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3767   30.7527   51.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5052   30.6058   52.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2014   31.6398   53.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3858   31.0599   54.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2823   29.7359   53.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9434   29.4080   52.6703 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4450   28.8967   54.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0508   28.7119   56.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1129   27.4403   56.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6593   27.2771   57.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1431   28.3810   58.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0787   29.6504   58.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5332   29.8169   56.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   32.8809   51.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5757   34.2430   49.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7412   34.3630   51.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4930   33.1147   50.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2792   34.9037   50.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3552   33.4223   54.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9409   32.8469   56.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0041   32.3240   58.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4868   32.3772   59.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9072   32.9518   57.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7931   30.5207   50.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2262   30.0597   51.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4616   29.3766   54.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3643   27.9018   54.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7286   26.5661   56.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7081   26.2757   58.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757   28.2503   59.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4582   30.5220   58.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4811   30.8216   56.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  2  0
 10  6  1  0
 22 18  1  0
 16 11  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-8357737044

> <smiles>
O=C(CCc1nc(-c2ccccc2)no1)NCc1noc(Cc2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.81625

> <delta_g>
-15.966

$$$$
MCULE-3983669579
     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   19.6891   30.9593   53.9738 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6030   29.5908   53.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3330   28.9493   53.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5919   31.7600   53.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0197   33.0428   53.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8309   33.8296   50.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3040   33.7788   52.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1584   34.0022   53.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6750   33.9248   54.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3365   33.6123   54.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4701   33.3664   53.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9632   33.4508   52.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5227   28.9325   54.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0180   28.6753   56.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0346   27.4250   56.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5512   27.5310   57.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8489   28.8309   58.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   29.3261   59.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6291   30.7065   59.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3169   31.5395   58.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6206   33.0096   58.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7746   30.9912   57.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5309   29.6077   56.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0998   31.4220   54.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0849   32.0304   52.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4949   31.1622   52.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8680   32.9137   54.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4098   33.8724   53.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9256   33.9351   50.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5629   32.9015   50.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3905   34.6895   50.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2175   34.2403   52.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3511   34.1107   55.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9590   33.5586   55.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2894   33.2572   51.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6464   29.5957   54.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2449   27.9756   54.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6321   28.6710   60.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0676   31.1495   60.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6853   33.3228   59.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5790   33.2094   57.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8198   33.5728   57.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5460   31.6334   56.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 11 12  2  0
 12  7  1  0
 23 14  1  0
 23 17  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
M  END
> <name>
MCULE-3983669579

> <smiles>
Cc1cccc(CCNC(=O)Cc2noc3ccc(C)cc23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.57932

> <delta_g>
-14.324

$$$$
MCULE-2019583543
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   20.4153   31.1322   58.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7042   30.6425   60.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4760   29.2839   59.9779 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0489   28.9803   58.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727   27.7700   58.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2510   27.7879   56.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1802   29.0995   56.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5526   30.2261   56.7128 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9807   30.1164   58.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7248   29.1415   54.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4056   30.4357   54.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5999   30.3673   52.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7064   29.3043   52.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   29.9284   51.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3067   28.2096   53.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4116   27.9397   54.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4999   32.5519   58.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8844   32.8657   57.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1497   33.1953   55.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8734   32.9799   56.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8390   32.8991   55.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2174   33.1656   52.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4474   33.7855   51.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2209   34.1958   52.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7666   33.9876   54.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5342   33.3665   54.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7679   32.9602   53.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9141   32.5007   49.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3644   32.7186   51.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7237   26.8244   58.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9577   26.8524   56.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3588   30.6936   54.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0808   31.2018   54.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569   31.3491   52.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6472   30.0911   52.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2999   28.8387   51.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7803   30.2697   52.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563   30.7852   50.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9514   29.1793   50.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4002   28.5292   53.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1270   27.2822   52.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0810   27.1454   54.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3171   27.6328   53.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3011   33.2035   59.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7545   32.7266   57.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5754   32.0608   58.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2067   33.8329   58.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9072   33.2351   56.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8072   33.9507   50.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1913   34.6847   52.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3826   34.3146   55.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7971   32.4717   53.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9326   32.0970   49.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2866   31.7833   49.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9485   33.4532   49.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 30  1  0
  6 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
M  END
> <name>
MCULE-2019583543

> <smiles>
COc1cccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.63146

> <delta_g>
-16.547

$$$$
MCULE-4371159736
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   20.3333   30.0814   59.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2833   29.0794   59.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   27.9596   59.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6414   28.3063   57.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1896   27.5976   56.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0814   28.2436   55.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545   29.7037   55.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8386   30.3734   56.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9217   29.6423   57.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3686   30.3757   54.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4382   31.4958   54.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0846   30.9601   53.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2336   30.1314   52.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8974   29.5180   51.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3045   29.0433   52.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6125   29.6399   53.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7907   31.4750   59.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2929   32.4702   58.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4059   32.6559   56.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4336   33.0500   57.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2498   33.8013   57.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2141   33.7517   53.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5727   33.6561   54.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6178   33.2899   55.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2960   33.0141   55.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9413   33.1113   53.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8964   33.4771   52.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5748   33.8204   50.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0409   34.0965   52.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9295   26.5315   56.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7224   27.7130   54.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083   32.0358   55.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8450   32.1799   53.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6558   30.3247   54.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4247   31.8148   53.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5586   30.8044   51.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3230   29.2543   52.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3284   30.2451   51.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0778   28.6126   51.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394   28.2945   53.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4976   28.5783   51.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3327   28.8299   53.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0171   30.3335   52.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8906   31.4885   59.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3755   31.7822   60.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7697   33.2913   58.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   31.9360   57.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6393   32.0216   55.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6068   33.8684   54.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9105   33.2179   56.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9075   32.9000   53.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6042   33.5492   51.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6296   33.2605   50.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4093   34.7663   50.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   33.2208   50.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 30  1  0
  6 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
M  END
> <name>
MCULE-4371159736

> <smiles>
COc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C)CC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58073

> <delta_g>
-21.999

$$$$
MCULE-8550521527
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.0803   29.1973   56.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2411   27.8847   57.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7703   27.8701   58.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1707   29.0871   58.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7096   29.3942   60.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9023   30.7543   60.0292 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4958   31.2455   58.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0062   30.2256   58.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4773   30.3312   56.8398 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4084   29.1584   51.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5529   29.1998   52.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5734   27.9305   53.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6709   27.9914   54.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5176   29.2012   55.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5453   30.4437   54.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4408   30.4309   53.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5578   32.6631   58.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9802   33.2161   58.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7114   32.8260   57.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5834   31.9623   57.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2991   33.5417   56.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7699   33.4392   54.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0030   32.9658   53.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5443   32.8960   52.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8568   33.2999   52.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6161   33.7707   53.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8801   34.1590   52.9393 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0874   33.8451   54.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9255   26.9457   56.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8896   26.9237   58.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4483   29.1237   51.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4436   30.0584   50.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5085   28.2633   50.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4926   29.2603   51.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5993   27.8202   53.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7753   27.0720   52.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6042   27.1006   54.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6497   28.0243   53.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3957   31.3025   54.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5192   30.5230   53.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4634   30.4173   53.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5435   31.3318   52.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1311   32.7271   57.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9892   33.2648   59.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9361   34.3135   58.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5314   32.7908   59.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5558   34.2360   56.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9651   32.6453   53.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9318   32.5216   51.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2874   33.2467   51.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7052   34.2230   55.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-8550521527

> <smiles>
CC1CCN(c2ccc3nnc(CCC(=O)Nc4cccc(F)c4)n3n2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.96797

> <delta_g>
-14.471

$$$$
MCULE-4368318020
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.1506   29.1239   56.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2054   27.7784   56.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6195   27.6970   58.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9997   28.8746   58.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4416   29.1154   59.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6623   30.4678   60.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3703   31.0199   58.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9303   30.0481   57.9718 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5227   30.2212   56.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2400   29.0656   50.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526   29.5510   51.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6116   30.5362   52.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4198   30.5530   54.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7128   29.2291   54.7506 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4073   28.0669   53.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2975   28.3781   52.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5011   32.4540   58.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8850   32.8058   57.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8782   32.9967   56.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8245   32.9251   55.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1343   33.2258   55.8870 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4859   33.4351   54.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6282   33.2001   53.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0596   33.4367   52.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3460   33.9078   51.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7566   34.1326   50.6709 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2122   34.1489   52.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7813   33.9130   54.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9065   26.8699   56.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6613   26.7255   58.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0739   28.3765   50.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4622   28.5432   50.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6065   29.9279   50.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7137   30.0815   51.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6468   30.2399   52.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3983   31.5446   52.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   31.2967   54.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746   30.8133   54.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3142   27.7746   53.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0648   27.2499   54.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1180   27.4847   52.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4013   28.6623   53.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7552   32.6795   57.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3416   33.0513   59.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2241   33.7385   58.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5623   31.9711   58.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9100   33.2460   56.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6094   32.8274   53.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3824   33.2503   51.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2292   34.5225   52.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4636   34.1036   55.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-4368318020

> <smiles>
CC1CCN(c2ccc3nnc(CCC(=O)Nc4ccc(F)cc4)n3n2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-11.11031

> <delta_g>
-15.592

$$$$
MCULE-8575447219
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.3531   31.0554   58.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6879   30.5823   60.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5070   29.2203   59.9837 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0441   28.8945   58.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6776   27.6688   58.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2344   27.6607   56.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1391   28.9583   56.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4831   30.1036   56.7299 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9232   30.0209   58.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6834   28.9689   54.8860 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5868   30.1962   54.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3528   29.7059   52.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5696   28.4236   52.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2332   27.8182   54.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4313   32.4671   58.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8160   32.8531   57.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1128   33.2408   55.8297 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8535   32.9579   56.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8264   32.7774   55.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6449   33.9490   50.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2750   33.7435   51.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1285   34.1168   52.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7252   33.9370   54.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4694   33.3954   54.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6283   33.0441   53.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0373   33.2257   52.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7535   26.7328   58.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9419   26.7145   56.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7449   30.8158   54.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4851   30.8251   54.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7689   30.4361   52.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2828   29.5599   52.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5064   28.6354   53.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5855   27.7559   52.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5115   27.2212   54.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0584   27.1386   53.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1713   33.1305   59.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7302   32.5705   57.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5393   32.0890   58.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0688   33.8400   58.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8641   33.3488   56.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6051   34.4825   50.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7371   32.9728   49.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8647   34.5430   49.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1142   34.5506   52.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3918   34.2199   55.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3448   32.9451   51.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-8575447219

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.83837

> <delta_g>
-13.806

$$$$
MCULE-3460214887
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.3815   32.4503   58.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3618   31.0417   58.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6834   30.6013   59.9838 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4701   29.2442   60.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0424   28.8830   58.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757   27.6429   58.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2675   27.5975   56.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2103   28.8698   56.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5605   30.0277   56.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9605   29.9832   57.9987 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7854   28.8420   54.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1874   27.7083   54.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5915   28.3084   52.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5145   29.4773   52.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100   30.0241   54.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7527   32.8881   57.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0526   33.2797   55.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033   32.9545   56.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7894   32.7430   55.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3853   33.7972   51.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1055   33.2948   52.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6385   33.1138   53.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4444   33.4329   54.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7286   33.9352   54.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1929   34.1160   52.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0872   34.4269   49.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9569   34.0204   50.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0886   33.1098   59.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808   32.5176   57.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7232   26.7260   58.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9760   26.6393   56.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9514   26.9563   53.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   27.1933   54.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6037   27.5807   52.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5383   28.6051   53.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4359   29.1411   52.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0742   30.2235   51.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7979   30.5070   54.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0863   30.7904   54.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5073   32.1680   58.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9537   33.8964   58.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7888   33.4286   56.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4578   33.0387   51.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6266   32.7162   53.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3784   34.1900   55.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2047   34.5134   52.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1699   34.8557   49.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5898   35.1834   48.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8292   33.5561   48.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 10  2  1  0
 10  5  1  0
 15 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-3460214887

> <smiles>
COc1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.73342

> <delta_g>
-13.942

$$$$
MCULE-5682713065
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.4661   32.4992   58.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4138   31.0757   58.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8046   30.5731   60.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5892   29.2126   59.9823 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0781   28.9187   58.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6649   27.7121   58.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1915   27.7342   56.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1184   29.0442   56.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4964   30.1735   56.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9536   30.0620   58.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6414   29.0855   54.9278 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3249   27.9417   54.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1325   28.5389   52.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5886   29.9236   52.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3861   30.3414   54.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8307   32.8405   57.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7305   32.8734   55.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7756   32.9779   56.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0301   33.2138   55.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3715   33.3921   54.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5426   33.0603   53.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9764   33.2775   52.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2341   33.8242   51.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6393   34.0270   50.5670 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0737   34.1613   52.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6341   33.9421   54.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4446   34.2655   55.1976 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2787   33.1412   59.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6990   32.6668   57.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7293   26.7661   58.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8585   26.8039   56.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1518   27.2163   54.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4358   27.3960   54.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0883   28.5973   52.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692   27.9406   52.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7686   30.6097   52.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5005   29.9390   53.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3306   30.8234   53.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8489   31.0726   54.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5400   32.0407   58.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1521   33.8051   58.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8074   33.2654   56.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5484   32.6281   53.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3231   33.0160   51.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0670   34.5932   52.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 10  2  1  0
 26 20  1  0
 10  5  1  0
 15 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-5682713065

> <smiles>
O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.15882

> <delta_g>
-10.906

$$$$
MCULE-1190447450
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.4692   31.1399   58.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8419   30.6604   59.9723 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198   29.3037   59.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1100   28.9871   58.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6892   27.7706   58.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2014   27.7714   56.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1183   29.0687   56.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034   30.2074   56.7501 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9876   30.1152   58.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6221   29.0870   54.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3649   27.9289   54.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742   28.5115   52.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5894   29.8832   52.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3593   30.3299   54.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5440   32.5518   58.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9079   32.9124   57.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8087   32.8275   55.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8703   32.9890   56.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1019   33.2302   55.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4051   33.3722   54.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5585   32.9807   53.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9447   33.1617   51.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1775   33.7364   51.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0286   34.1339   52.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6375   33.9506   53.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4693   34.3479   54.9420 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7593   26.8345   58.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8638   26.8328   56.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2190   27.2360   54.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4908   27.3515   54.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1350   28.5918   52.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5350   27.8909   52.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7625   30.5678   52.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4991   29.8714   53.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3008   30.8233   53.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8009   31.0607   54.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3390   33.2136   59.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8005   32.6770   57.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6371   32.1456   58.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1948   33.9014   58.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8951   33.3171   56.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5830   32.5277   53.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2703   32.8481   51.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4755   33.8747   50.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0026   34.5893   52.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  8  2  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  9  1  1  0
 25 20  1  0
  9  4  1  0
 14 10  1  0
  5 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END
> <name>
MCULE-1190447450

> <smiles>
O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.84175

> <delta_g>
-12.726

$$$$
MCULE-2861268893
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.3653   31.0310   58.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6923   30.5390   60.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4928   29.1799   59.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0287   28.8747   58.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6485   27.6614   58.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2084   27.6750   56.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1310   28.9833   56.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4886   30.1174   56.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238   30.0124   58.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6781   29.0159   54.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3274   27.8678   54.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6144   28.4708   52.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2843   29.8241   52.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4749   30.2657   54.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4628   32.4474   58.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8484   32.8144   57.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8262   32.8380   55.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8632   32.9704   56.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1181   33.2436   55.8474 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4867   33.4379   54.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7703   33.9528   54.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2166   34.1773   52.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3777   33.8877   51.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8031   34.1014   50.6429 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1032   33.3794   52.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6564   33.1544   53.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7113   26.7173   58.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9055   26.7387   56.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   27.3237   53.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7004   27.1411   54.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655   27.8540   51.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5240   28.5377   52.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2508   29.7334   52.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992   30.5367   52.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3532   30.9211   54.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6193   30.8430   54.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2258   33.1027   59.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7526   32.5774   57.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5562   32.0210   58.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1344   33.7796   58.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8786   33.3139   56.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4310   34.1817   55.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2243   34.5802   52.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4476   33.1546   51.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   32.7525   53.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  8  2  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  9  1  1  0
 26 20  1  0
  9  4  1  0
 14 10  1  0
  5 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-2861268893

> <smiles>
O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.85767

> <delta_g>
-13.366

$$$$
MCULE-6310527625
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.5187   32.5203   58.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4319   31.0953   58.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7920   30.5792   60.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5881   29.2213   60.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0895   28.9408   58.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6837   27.7410   58.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2102   27.7801   56.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1273   29.1014   56.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4970   30.2244   56.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9657   30.0936   58.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6478   29.1591   54.9474 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2593   30.3605   54.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4875   29.8416   53.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1353   28.4956   52.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3853   27.9608   54.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8897   32.8971   57.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1302   33.2617   55.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8884   32.9775   56.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8515   32.7830   55.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7934   33.9252   50.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3433   33.7697   51.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1710   34.1322   52.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7385   33.9533   54.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4797   33.4011   54.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6586   33.0285   53.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0961   33.2104   52.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2921   32.8362   51.1345 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3055   33.1588   59.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7865   32.6668   57.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7538   26.7867   58.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8840   26.8553   56.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6196   31.0026   54.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1258   30.9737   53.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4185   29.7269   53.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5281   30.5207   52.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594   27.8341   52.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0481   28.5633   52.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5008   27.4268   54.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2156   27.2401   54.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6208   32.1378   58.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1532   33.8904   58.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8947   33.3871   56.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8330   34.2844   50.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7322   32.9538   49.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1457   34.6516   49.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1651   34.5593   52.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3950   34.2499   55.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6680   32.5921   53.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 21  1  0
 10  2  1  0
 10  5  1  0
 15 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
M  END
> <name>
MCULE-6310527625

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.12402

> <delta_g>
-11.849

$$$$
MCULE-4827650489
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.5571   32.3757   58.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4456   30.9774   58.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7940   30.5150   59.8057 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5279   29.1663   59.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200   28.8368   58.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5715   27.6199   58.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0967   27.6056   56.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0538   28.8877   56.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4752   30.0248   56.5813 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9427   29.9485   57.8563 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5653   28.8917   54.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2249   27.7244   53.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4614   28.2923   52.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0871   29.6625   52.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3050   30.1264   54.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9358   32.9826   58.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5521   33.6098   56.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8542   32.7871   57.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7640   31.9648   57.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9445   32.9127   53.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3992   33.2913   53.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9980   33.3222   52.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318   33.6801   52.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8858   33.7019   51.0497 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0939   34.0145   53.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5119   33.9942   54.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1653   33.6410   54.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8083   32.9931   58.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3890   32.3533   57.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6098   26.6955   58.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7406   26.6657   56.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1341   27.2025   53.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6343   26.9867   54.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6054   27.6696   51.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3735   28.3291   52.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0410   29.5937   52.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4649   30.3509   52.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1659   30.8081   54.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4438   30.6830   54.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3891   32.5025   59.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8092   34.0637   58.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7868   34.2827   56.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6476   32.8354   54.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3353   33.6822   53.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7878   31.9438   53.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4054   33.0611   51.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1509   34.2944   53.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1196   34.2595   55.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 27 21  1  0
 10  2  1  0
 10  5  1  0
 15 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-4827650489

> <smiles>
Cc1cc(F)ccc1NC(=O)CCc1nnc2ccc(N3CCCC3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.91969

> <delta_g>
-13.043

$$$$
MCULE-1071339839
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.4660   31.0804   58.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8186   30.6178   59.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5678   29.2659   59.9374 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0719   28.9338   58.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6394   27.7132   58.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1721   27.6967   56.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208   28.9799   56.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5324   30.1193   56.6801 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9889   30.0460   57.9595 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6359   28.9823   54.8823 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3380   27.8123   54.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5166   28.3578   52.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0526   29.7677   52.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2717   30.2126   54.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5435   32.4852   58.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443   33.0770   58.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775   33.5760   56.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7861   32.7782   57.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6307   31.8879   57.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9065   32.8314   53.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3493   33.2550   53.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9627   33.2749   52.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2983   33.6413   52.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0380   33.9898   53.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4447   33.9697   54.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1038   33.6008   54.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6840   26.7879   58.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8281   26.7542   56.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2653   27.3454   53.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8007   27.0352   54.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6797   27.7642   51.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4321   28.3244   53.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972   29.7699   52.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3773   30.4287   52.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0838   30.9520   54.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837   30.6977   54.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8535   33.1009   58.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2727   32.4807   57.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4406   32.6498   59.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8469   34.1690   58.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6956   34.2336   56.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6074   32.7436   54.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2760   33.5823   53.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7820   31.8588   53.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3784   32.9969   51.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7646   33.6546   51.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0930   34.2823   53.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0415   34.2485   55.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  7  8  2  0
  8  9  1  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END
> <name>
MCULE-1071339839

> <smiles>
Cc1ccccc1NC(=O)CCc1nnc2ccc(N3CCCC3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.59584

> <delta_g>
-12.059

$$$$
MCULE-6005835920
     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   20.6026   32.2607   58.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3736   30.8019   58.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5805   30.0763   59.7501 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2336   28.7746   59.4645 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8241   28.7372   58.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3585   27.7002   57.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085   27.9842   56.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1194   29.4029   55.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5563   30.3678   56.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8911   29.9938   57.6627 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7597   29.7334   54.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0046   30.9323   53.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6861   30.5743   53.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1618   28.8609   53.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3461   29.4401   52.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9918   32.5508   57.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2219   33.0005   55.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9460   32.8976   56.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8891   33.0558   55.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4459   33.9731   51.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1904   33.4066   52.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7611   33.0741   53.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5798   33.3061   54.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8378   33.8802   54.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639   34.2113   53.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9859   34.3480   50.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9403   34.8554   48.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4664   33.7756   49.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4988   32.7619   59.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8597   32.6359   57.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2826   26.6720   57.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6412   27.1873   55.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7989   31.5192   54.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6065   31.5144   53.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9290   30.3687   54.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3523   31.4143   52.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8230   29.6808   52.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4404   27.8743   53.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3134   28.7762   52.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0965   29.8071   53.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7936   28.6592   51.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0045   30.2728   51.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6233   31.6606   58.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4034   33.4156   58.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0007   32.8339   56.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303   33.2184   51.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7673   32.6252   53.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4978   34.0730   55.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2555   34.6648   52.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5353   35.6867   49.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7597   35.2241   48.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449   34.4374   48.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6464   33.0880   49.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2758   33.2339   49.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 26  1  0
 26 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 10  2  1  0
 10  5  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
M  END
> <name>
MCULE-6005835920

> <smiles>
CCOc1ccc(NC(=O)CCc2nnc3ccc(N(CC)CC)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.60683

> <delta_g>
-15.298

$$$$
MCULE-6086081537
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.3191   30.8311   58.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3962   30.1220   59.8433 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0717   28.8209   59.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819   28.7683   58.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3710   27.7256   57.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1610   27.9922   56.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3790   29.3924   55.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7256   30.3727   56.3996 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9184   30.0161   57.6972 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1852   29.6706   54.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7557   28.5922   53.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2293   28.5323   53.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6417   29.8868   52.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1919   31.0104   53.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7209   30.9883   53.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6368   32.2759   58.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0539   32.5182   58.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419   32.9691   56.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0678   32.9089   56.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0083   33.1113   55.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6273   34.2014   50.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2529   33.8964   52.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0122   33.3548   52.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7211   33.0542   53.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6831   33.2929   54.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8898   33.8012   54.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1529   34.0860   53.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2245   26.7089   57.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8312   27.1947   55.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1516   28.7871   52.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1398   27.6314   53.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9275   27.7780   52.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8506   28.2656   54.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8980   30.0947   51.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5506   29.8444   53.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8546   31.9777   53.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8203   30.8653   54.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1101   31.1837   52.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0842   31.7637   54.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5239   32.7827   59.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9426   32.6725   57.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6406   31.5966   58.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872   33.3485   58.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1179   32.7549   56.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4801   34.8961   50.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9060   33.2700   50.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7715   34.6626   50.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2668   33.1654   51.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7424   32.6332   54.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1443   34.4945   52.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-6086081537

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.83457

> <delta_g>
-15.364

$$$$
MCULE-8126246194
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.4069   30.9444   58.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8286   30.3275   59.8551 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5893   28.9796   59.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0339   28.8075   58.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5745   27.6705   57.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628   27.8200   56.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9999   29.1952   55.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4098   30.2594   56.6372 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038   30.0193   57.8830 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   29.3684   54.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0792   30.6726   54.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9471   30.5346   53.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3364   29.6460   51.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3293   28.5574   52.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2199   28.1945   53.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4675   32.4011   58.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8268   32.7854   57.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7594   32.7312   55.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860   32.9077   56.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0305   33.2202   55.8806 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3805   33.4098   54.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5381   33.1370   53.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9820   33.3606   52.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2630   33.8548   51.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6777   34.0642   50.6571 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1163   34.1329   52.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6666   33.9079   54.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4902   34.1743   55.2914 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6342   26.6751   58.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6901   26.9459   56.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7382   31.3056   55.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9436   31.1252   53.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0728   30.0950   53.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7197   31.5367   52.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4287   29.1685   51.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205   30.2826   51.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1301   27.6586   51.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3442   28.9411   52.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2045   27.8253   54.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9633   27.4166   54.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2993   32.9584   59.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6910   32.6479   57.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5605   32.0134   58.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1088   33.7643   58.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7925   33.3273   56.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5253   32.7463   53.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3181   33.1456   51.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1281   34.5235   52.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
  9  1  1  0
 27 21  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-8126246194

> <smiles>
O=C(CCc1nnc2ccc(N3CCCCC3)nn12)Nc1ccc(F)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.19179

> <delta_g>
-14.375

$$$$
MCULE-4221428020
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.3436   31.0907   58.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6711   30.6137   59.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4567   29.2526   59.9286 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0087   28.9334   58.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6385   27.7129   58.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269   27.7093   56.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655   29.0077   56.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5281   30.1447   56.6503 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   30.0597   57.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7322   29.0246   54.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3254   27.8144   54.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2398   28.1114   53.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6882   29.1499   52.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6602   30.1666   52.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4896   30.3102   54.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4195   32.5045   58.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7949   32.8166   57.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   32.8654   55.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7516   32.9593   56.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0121   33.1861   55.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3674   33.3656   54.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5566   33.0239   53.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0007   33.2431   51.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2560   33.8039   51.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0735   34.1484   52.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6246   33.9275   54.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4227   34.2626   55.1088 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6860   26.7768   58.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9350   26.7657   56.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2018   27.3953   53.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9193   27.0990   54.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9871   27.1798   52.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3678   28.5168   53.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830   28.6325   51.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7950   29.6963   51.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6888   29.8391   52.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4510   31.1437   52.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2059   31.0559   54.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4590   30.6318   54.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   33.1667   59.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6635   32.6657   57.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4846   32.0003   57.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1355   33.7726   58.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7840   33.2292   56.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5653   32.5809   53.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3545   32.9709   51.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5980   33.9730   50.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0648   34.5910   52.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  9  1  1  0
 26 21  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END
> <name>
MCULE-4221428020

> <smiles>
O=C(CCc1nnc2ccc(N3CCCCC3)nn12)Nc1ccccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.92505

> <delta_g>
-16.053

$$$$
MCULE-9221895875
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.5010   31.0578   58.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8787   30.4645   59.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5945   29.1247   59.8666 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0709   28.9259   58.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5926   27.7799   58.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1040   27.9033   56.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0836   29.2599   56.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5158   30.3326   56.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9931   30.1177   57.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5877   29.4050   54.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5042   28.2952   53.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6568   28.7801   52.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5941   29.8084   52.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1575   30.6534   53.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2450   30.7431   54.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5647   32.5109   58.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9206   32.9423   57.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8562   32.9309   55.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9092   33.0529   56.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1551   33.3097   55.9328 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4981   33.4775   54.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6405   33.1901   53.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0638   33.3853   52.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3426   33.8661   51.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7449   34.0527   50.6808 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2096   34.1557   52.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7870   33.9605   54.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6190   26.7986   58.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7194   27.0213   56.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3046   27.5736   54.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5142   27.8267   53.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6502   29.2380   52.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5373   27.9119   51.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0038   30.4744   51.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120   29.2618   51.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9204   31.6684   52.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2774   30.1730   53.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428   31.2036   53.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8715   31.3535   55.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3634   33.0818   59.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8143   32.7080   57.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6770   32.2006   58.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1543   33.9355   58.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9295   33.3882   56.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6282   32.8087   53.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3863   33.1588   51.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2208   34.5357   52.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4708   34.1875   55.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  9  1  1  0
 27 21  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-9221895875

> <smiles>
O=C(CCc1nnc2ccc(N3CCCCC3)nn12)Nc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.91761

> <delta_g>
-14.758

$$$$
MCULE-9478019102
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   20.3701   32.4752   58.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3425   31.0555   58.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6446   30.5856   59.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4302   29.2282   59.9690 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0219   28.8967   58.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6701   27.6705   58.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2794   27.6578   56.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2201   28.9519   56.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5708   30.0938   56.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9529   30.0165   57.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8009   28.9584   54.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3096   27.7170   54.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3482   28.0290   53.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0130   28.8544   51.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1879   29.6755   52.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9859   30.1101   53.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7404   32.9153   57.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0428   33.3000   55.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7934   32.9731   56.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7818   32.7541   55.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4028   33.7966   51.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1093   33.3245   52.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6279   33.1473   53.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4379   33.4471   54.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7327   33.9258   54.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2129   34.1019   52.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7333   33.9228   50.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1128   35.1168   48.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6917   34.1156   49.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0884   33.1168   59.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6640   32.5676   57.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7149   26.7376   58.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0029   26.7096   56.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1642   27.1465   53.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7759   27.1289   54.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9927   27.0825   52.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5139   28.6175   53.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3779   28.1729   51.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2624   29.5553   51.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020   29.0669   52.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2684   30.5821   51.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   30.6767   54.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0795   30.7314   53.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4972   32.2001   58.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9369   33.9266   58.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7765   33.4555   56.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4581   33.0880   51.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6072   32.7703   53.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827   34.1673   55.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2321   34.4822   52.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4955   36.0267   48.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9018   34.6762   47.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2460   35.3726   47.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7952   34.4914   50.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4776   33.1532   49.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  9  2  0
  9 10  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10  2  1  0
 10  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 29 55  1  0
M  END
> <name>
MCULE-9478019102

> <smiles>
CCOc1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.95724

> <delta_g>
-20.039

$$$$
MCULE-4039367673
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   20.2387   32.6941   58.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2916   31.2643   58.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6761   30.7631   60.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5616   29.3924   60.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1092   29.0904   58.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8158   27.8715   58.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3552   27.8898   56.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1516   29.2100   56.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4557   30.3467   56.8678 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9191   30.2383   58.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6580   29.2651   54.9805 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4295   28.0031   54.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8235   28.2285   52.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7466   29.3053   52.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2662   30.6151   53.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6372   30.4693   54.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5901   33.1966   58.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4242   33.2655   55.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9578   32.5798   56.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6599   31.5813   56.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5495   32.7830   54.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1248   33.8206   51.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1994   34.1903   52.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0910   34.1077   53.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9088   33.6589   54.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8174   33.2931   53.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9416   33.3716   52.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3698   32.6229   49.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0996   33.8473   50.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9306   33.2993   59.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5180   32.7853   57.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9619   26.9178   58.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1262   26.9470   56.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3922   27.4838   54.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7143   27.4047   54.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6194   28.5400   52.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3626   27.2874   52.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4014   29.4960   51.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9242   28.9438   53.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3417   31.3619   52.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5567   30.9232   54.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4113   30.3939   53.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8344   31.3481   54.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3615   32.9360   58.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5251   34.2868   57.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9213   34.1477   55.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6876   33.1312   53.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5809   31.6836   54.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1337   34.5475   52.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9419   34.3980   54.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8334   33.5919   55.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0946   33.0752   51.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5449   31.8295   50.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5097   32.3525   49.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2638   32.7396   49.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  9  2  0
  9 10  1  0
 26 27  2  0
 27 22  1  0
 10  2  1  0
 10  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
M  END
> <name>
MCULE-4039367673

> <smiles>
COc1cccc(CNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.57971

> <delta_g>
-11.267

$$$$
MCULE-6141987101
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.4428   31.1581   58.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   30.6533   59.9397 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6067   29.2940   59.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   29.0039   58.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6896   27.7991   58.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2085   27.8262   56.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1028   29.1416   56.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5087   30.2631   56.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9748   30.1473   57.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5957   29.2076   54.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6067   30.4099   54.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2412   30.5883   53.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6875   29.2897   52.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7381   28.1876   52.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3399   27.9506   54.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5049   32.5810   58.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8676   32.9076   57.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7576   32.9088   55.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8078   33.0059   56.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0642   33.1964   55.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4001   33.3262   54.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6108   32.8703   53.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0440   33.0534   51.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2828   32.6128   50.9570 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2516   33.6839   51.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0473   34.1428   52.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6164   33.9604   54.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3909   34.4046   55.0403 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7667   26.8492   58.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8916   26.8939   56.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8258   31.2857   54.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3795   30.3112   53.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5318   30.9600   54.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3694   31.2988   52.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8386   28.9531   53.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3735   29.4931   51.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2694   27.2564   52.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5449   28.4978   52.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6404   27.3378   54.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3061   27.4434   53.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3323   33.2251   59.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7320   32.7567   57.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5781   32.1151   58.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1898   33.8829   58.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8468   33.2499   56.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6525   32.3694   53.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5735   33.8180   50.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0047   34.6434   52.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  9  1  1  0
 27 21  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-6141987101

> <smiles>
O=C(CCc1nnc2ccc(N3CCCCC3)nn12)Nc1cc(F)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.41394

> <delta_g>
-13.238

$$$$
MCULE-3108210583
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.3618   31.0504   58.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6298   30.5647   60.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4153   29.2082   59.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0015   28.8984   58.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6408   27.6842   58.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2544   27.6934   56.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2091   28.9990   56.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5632   30.1306   56.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9434   30.0305   57.9846 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7994   29.0285   54.7878 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8697   30.2335   53.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0901   29.8876   52.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9832   28.9943   51.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3983   28.0704   52.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3952   27.7825   54.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4994   32.4617   58.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9306   32.9833   58.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2504   33.4173   56.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7228   32.7184   57.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6864   31.9582   57.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5297   33.5013   50.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9117   33.4452   52.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5761   33.0710   52.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0033   33.0499   53.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7527   33.4108   54.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0842   33.7999   54.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6468   33.8171   53.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9248   34.2006   53.1874 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6752   26.7427   58.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9713   26.7548   56.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9265   30.7909   54.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7212   30.8397   54.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1173   30.8196   51.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0401   29.3388   52.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1786   29.6317   51.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4216   28.3638   51.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069   28.5475   53.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1439   27.1151   52.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9283   27.1113   54.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2880   27.3100   53.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8514   33.0959   58.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2095   32.4950   57.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4327   32.4849   59.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8854   34.0720   58.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4299   34.0170   56.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6210   33.6004   50.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2923   32.5779   50.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1299   34.3668   50.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9700   32.7909   51.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9531   32.7461   53.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6887   34.0930   55.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
M  END
> <name>
MCULE-3108210583

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.27719

> <delta_g>
-17.298

$$$$
MCULE-2784211543
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.3535   30.8642   58.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5971   30.1796   59.8732 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2948   28.8583   59.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8758   28.7678   58.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4291   27.6906   57.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0618   27.9222   56.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1420   29.3238   55.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5410   30.3319   56.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8940   30.0092   57.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7766   29.5819   54.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0615   30.8254   54.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2139   30.6415   52.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0604   30.2637   51.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3591   29.5668   52.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2071   28.7482   53.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   32.3246   58.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9157   32.6534   58.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8553   32.9929   55.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8976   32.9247   56.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1815   33.0765   56.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5576   33.3375   54.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8070   33.9478   54.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2595   34.2427   53.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4619   33.9271   52.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8960   34.2099   50.8640 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2259   33.3240   52.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4593   33.0212   51.2319 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7683   33.0271   53.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3820   26.6749   58.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7036   27.0962   55.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075   31.1008   54.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7997   31.6196   53.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4786   29.8439   53.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7175   31.5987   52.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4766   29.5874   51.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3241   31.1921   51.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   28.8956   51.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1178   30.3421   52.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4582   27.9601   53.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1864   28.3131   53.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3773   32.8526   59.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7860   32.6451   57.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5838   31.8024   58.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2701   33.5627   58.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9495   32.9884   56.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4365   34.1965   55.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2391   34.7207   53.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7872   32.5491   53.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  9  1  1  0
 28 21  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-2784211543

> <smiles>
O=C(CCc1nnc2ccc(N3CCCCC3)nn12)Nc1ccc(F)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.80482

> <delta_g>
-13.887

$$$$
MCULE-8927244993
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.3951   30.9668   58.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6474   30.3172   59.7556 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3370   28.9923   59.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8998   28.8637   58.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4394   27.7642   57.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0566   27.9577   56.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1330   29.3411   55.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5430   30.3713   56.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9136   30.0857   57.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7525   29.5574   54.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3842   28.8749   53.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3896   29.7493   52.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9819   30.1625   51.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   30.3119   52.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7986   30.6308   54.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5854   32.4181   58.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0321   32.8694   58.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5930   33.5554   56.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8497   32.6375   57.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6512   31.7082   57.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8358   32.9365   54.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2928   33.2786   53.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8178   33.3137   52.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1503   33.6390   52.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6334   33.6654   51.1018 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9837   33.9362   53.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4756   33.9111   54.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1324   33.5905   54.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3942   26.7624   58.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6883   27.1134   55.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4222   28.6264   53.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059   27.9652   53.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9796   30.6552   52.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8280   29.1634   51.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0382   31.1258   51.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5778   29.3709   50.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3334   31.1268   52.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5194   29.3549   52.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3476   31.5753   53.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0744   30.7195   54.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9553   32.9905   59.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3047   32.5976   57.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4859   32.3047   59.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0296   33.9491   58.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9276   34.3058   56.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5916   32.8792   55.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2204   33.7146   53.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6310   31.9658   53.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1681   33.0819   51.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0391   34.1905   53.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1399   34.1466   55.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-8927244993

> <smiles>
Cc1cc(F)ccc1NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.65493

> <delta_g>
-14.412

$$$$
MCULE-1381359512
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.4738   31.0754   58.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8405   30.4920   59.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6057   29.1400   59.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0986   28.9335   58.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6603   27.7775   58.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1642   27.8954   56.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0915   29.2570   56.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   30.3381   56.7504 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9858   30.1274   57.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5846   29.3988   54.8285 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1924   28.2054   54.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2850   28.4753   52.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3707   29.6174   52.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0738   30.5878   53.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2401   30.6998   54.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5324   32.5255   58.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8866   32.8926   57.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0842   33.2305   55.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8264   33.0050   56.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724   32.9149   55.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7091   33.9886   50.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2570   33.8111   51.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1240   34.0790   52.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7078   33.8804   54.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229   33.4008   54.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5638   33.1200   53.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9792   33.3184   52.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7236   26.7929   58.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8114   27.0053   56.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8627   27.3726   54.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1523   27.9493   54.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3236   28.7376   52.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9657   27.5654   52.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8581   30.1697   51.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4157   29.1782   51.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8705   31.5818   52.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2037   30.2048   53.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1168   31.0945   53.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9405   31.3735   55.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3751   33.1044   59.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7479   32.7577   57.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6168   32.1155   58.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1829   33.8721   58.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8632   33.2794   56.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7330   34.3906   50.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6912   33.0167   49.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0348   34.6887   49.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1400   34.4483   52.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3983   34.1037   55.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5518   32.7396   53.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2925   33.0840   51.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-1381359512

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.18824

> <delta_g>
-16.704

$$$$
MCULE-8211117886
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.4194   31.0225   58.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7472   30.5412   59.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4942   29.1897   59.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0214   28.8766   58.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6037   27.6651   58.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1591   27.6701   56.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1113   28.9681   56.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5227   30.0956   56.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561   30.0010   57.8663 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6376   28.9935   54.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2485   30.2733   54.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3859   30.2067   52.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5014   29.1217   51.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1936   28.0021   52.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3358   27.7778   53.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5084   32.4347   58.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9065   33.0235   58.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   33.5503   56.0526 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7728   32.7499   57.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6329   31.8751   57.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9231   32.8715   53.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3710   33.2827   53.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0033   33.3237   52.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3442   33.6801   52.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0705   33.9972   53.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4583   33.9556   54.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1117   33.5963   54.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6412   26.7293   58.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8302   26.7335   56.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2025   30.4946   54.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9111   31.0644   54.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0977   31.1792   52.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4324   29.9633   52.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5541   29.5779   51.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459   28.6803   51.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2857   28.2654   53.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0531   27.0734   52.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0510   26.9785   54.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2335   27.4988   53.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8056   33.0416   58.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2614   32.4469   57.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3849   32.5779   59.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8072   34.1135   58.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6706   34.1925   56.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   32.7805   54.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3091   33.6308   53.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7998   31.9028   53.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4297   33.0705   51.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8253   33.7103   51.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1296   34.2817   53.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0446   34.2096   55.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END
> <name>
MCULE-8211117886

> <smiles>
Cc1ccccc1NC(=O)CCc1nnc2ccc(N3CCCCC3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.70479

> <delta_g>
-13.864

$$$$
MCULE-7115601029
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.3617   30.8591   58.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7064   30.2053   59.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4665   28.8684   59.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9597   28.7374   58.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5159   27.6262   57.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0458   27.8186   56.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0089   29.2134   55.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4033   30.2538   56.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8672   29.9692   57.8413 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5385   29.4318   54.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1614   30.7509   54.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0594   30.6224   53.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4378   29.8125   51.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3107   28.7299   52.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2129   28.2984   53.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4913   32.3198   58.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8697   32.7148   57.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1331   33.1244   55.9636 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8693   32.9169   56.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8113   32.8649   55.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5636   34.0253   50.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1983   33.8213   52.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0883   34.1179   53.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7147   33.8794   54.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4603   33.3371   54.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5959   33.0319   53.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9759   33.2707   52.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5540   26.6160   58.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6886   26.9653   55.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7941   31.3781   54.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0466   31.2082   53.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1722   30.1738   53.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8603   31.6336   52.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0600   27.8647   51.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3389   29.0875   52.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1893   27.9548   53.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9281   27.4829   53.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3041   32.8632   59.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7591   32.5776   57.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5866   31.9194   58.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1522   33.6678   58.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9119   33.1227   56.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225   34.5608   50.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6565   33.0485   50.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7807   34.6168   50.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0792   34.5374   52.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4035   34.1171   55.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2711   33.0121   51.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-7115601029

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.61763

> <delta_g>
-15.147

$$$$
MCULE-6925316888
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.4417   30.9994   58.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8019   30.4221   59.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5559   29.0715   59.8568 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0477   28.8589   58.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6241   27.6971   57.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1183   27.8101   56.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0026   29.1735   56.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277   30.2546   56.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9415   30.0491   57.9814 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4565   29.2969   54.8506 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8268   28.2852   53.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8398   28.3140   52.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557   29.6229   52.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3142   30.5684   53.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2834   30.6348   54.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5171   32.4464   58.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8904   32.8007   57.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8289   32.8381   55.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8641   32.9443   56.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1264   33.2205   55.9400 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4895   33.4300   54.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6535   33.1587   53.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0917   33.3968   52.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3646   33.9056   51.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7820   34.1335   50.7297 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2105   34.1817   53.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7730   33.9439   54.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7066   26.7125   58.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7893   26.9148   56.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8383   28.5027   53.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7973   27.2877   54.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1759   27.6016   51.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8442   28.0394   53.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2488   31.5633   52.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3307   30.2465   53.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2595   31.0017   53.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8694   31.3167   55.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3360   33.0337   59.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7556   32.6770   57.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6007   32.0052   58.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1959   33.7660   58.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8881   33.2796   56.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6449   32.7555   53.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4300   33.1816   51.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2177   34.5847   52.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4409   34.1615   55.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  9  1  1  0
 27 21  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-6925316888

> <smiles>
O=C(CCc1nnc2ccc(N3CCOCC3)nn12)Nc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.69789

> <delta_g>
-11.947

$$$$
MCULE-3882874985
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.2829   30.9679   58.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5288   30.4972   59.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2557   29.1508   59.7179 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8688   28.8249   58.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4841   27.6082   57.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1267   27.6004   56.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1357   28.8897   55.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5258   30.0203   56.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8720   29.9391   57.6956 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7479   28.8842   54.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6493   29.4447   53.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8817   29.7075   52.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2442   28.5176   51.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3166   28.0273   52.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0186   27.6979   53.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3827   32.3822   58.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7727   32.9782   58.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1762   33.4097   55.9122 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6613   32.7860   57.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6849   32.1137   57.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7139   33.5291   50.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0147   33.5108   52.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6833   33.0992   52.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0502   33.0604   53.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7401   33.4229   54.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0764   33.8199   54.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6982   33.8572   53.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9826   34.2371   53.2007 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4767   26.6793   58.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8283   26.6598   56.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0742   30.3909   53.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4518   28.7199   53.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1150   30.4743   52.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5990   30.0478   51.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5507   28.7953   52.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8604   27.1047   52.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2669   27.3866   54.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7404   26.8863   53.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549   32.9846   58.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1768   32.3953   56.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2438   32.4879   59.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6576   34.0589   58.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2938   33.9289   56.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8018   33.5576   50.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4503   32.6237   50.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4033   34.4194   50.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1282   32.8034   51.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9997   32.7413   53.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6378   34.1033   55.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-3882874985

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.03394

> <delta_g>
-14.627

$$$$
MCULE-5451525619
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.3447   30.9326   58.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5736   30.5225   59.8029 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3079   29.1747   59.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9194   28.7937   58.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5339   27.5520   58.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1838   27.4831   56.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2054   28.7329   55.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   29.8900   56.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9211   29.8698   57.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368   28.6849   54.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0906   29.8301   53.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2110   29.3517   52.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0437   28.6780   51.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2522   28.0859   52.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0791   27.5842   54.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5032   32.3097   58.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8806   32.9020   58.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5518   33.5859   56.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8188   32.7258   57.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7143   31.8875   57.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9825   32.9646   53.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4420   33.3311   53.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0653   33.3893   52.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4046   33.7376   52.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9820   33.7856   51.0773 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1488   34.0354   53.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5425   33.9878   54.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1896   33.6439   54.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5200   26.6523   58.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8823   26.5216   56.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2580   30.5445   53.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0323   30.3151   54.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989   30.2279   51.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0344   28.6229   52.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5367   28.8379   53.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510   27.2097   52.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4019   27.1517   54.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7895   26.8249   53.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7433   32.9579   58.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3832   32.2503   56.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3142   32.3995   59.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7587   33.9800   58.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7962   34.2682   56.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6596   32.8835   54.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3920   33.7424   53.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8295   32.0002   53.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4874   33.1573   51.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2105   34.3078   53.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1359   34.2239   55.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-5451525619

> <smiles>
Cc1cc(F)ccc1NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.81367

> <delta_g>
-12.907

$$$$
MCULE-3135972290
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.3295   30.8764   58.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047   30.2079   59.8952 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3394   28.8790   59.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8907   28.7677   58.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4573   27.6723   57.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0537   27.8838   56.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0785   29.2828   55.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4632   30.3092   56.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   30.0051   57.8344 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6771   29.5204   54.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0073   28.6477   53.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1045   29.4555   52.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8952   30.1449   51.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1631   30.5982   52.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0239   30.7906   54.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5096   32.3346   58.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8830   32.6789   57.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0794   33.0937   55.9102 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8324   32.9102   56.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7543   32.9027   55.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6162   34.0983   50.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1863   33.8538   51.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0658   34.0866   52.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6701   33.8282   54.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3948   33.3220   54.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5223   33.0767   53.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9172   33.3356   52.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4497   26.6588   58.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7061   27.0431   55.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9727   28.1567   53.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2097   27.8983   53.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9094   30.1972   52.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3047   28.7396   51.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6937   31.5616   52.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4271   29.8156   53.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7940   31.5502   53.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3797   31.1178   54.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3822   32.8680   59.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7588   32.6387   57.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5730   31.8480   58.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2262   33.6090   58.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8777   33.0594   56.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5724   34.6421   50.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7398   33.1354   49.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8518   34.6968   49.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0749   34.4753   52.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3689   34.0249   55.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5173   32.6772   53.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2216   33.1291   51.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-3135972290

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCOCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.70005

> <delta_g>
-15.098

$$$$
MCULE-6554474871
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.1208   29.5995   55.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188   30.3142   54.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5369   29.4702   53.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2607   28.3329   54.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823   28.3774   55.5740 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7659   27.1290   53.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9451   27.4925   52.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6384   28.5269   51.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5651   28.4599   50.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771   29.5820   52.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7273   27.6962   57.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9399   29.1829   58.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4633   29.7071   59.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6814   31.0768   59.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3872   31.9444   58.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8780   31.4408   57.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6537   30.0622   57.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7427   30.7102   51.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2457   30.5982   51.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208   29.5175   51.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8827   31.8134   51.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2631   31.8722   50.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0846   32.6445   51.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7539   32.6238   52.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5334   33.3200   53.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6462   34.0289   53.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3940   34.6955   54.3615 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9976   34.0525   52.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2201   33.3570   51.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5029   31.3288   54.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6142   26.4984   53.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1373   26.5777   54.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7743   26.5840   51.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9965   27.9262   52.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6658   27.2660   58.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7913   27.4952   57.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5695   27.2409   57.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7042   29.0266   60.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0858   31.4700   60.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5554   33.0252   58.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6486   32.1319   56.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2183   30.7083   50.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5331   31.6466   51.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3682   32.6853   51.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6598   30.8493   50.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3202   32.3811   49.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8760   32.0559   53.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2687   33.3077   54.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8826   34.6156   51.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4984   33.3670   50.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 17 12  1  0
  5  1  2  0
 29 23  1  0
 10  3  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 28 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-6554474871

> <smiles>
Cc1ccccc1-c1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.0886

> <delta_g>
-13.392

$$$$
MCULE-7934629939
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.1122   30.9331   58.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1276   28.3467   56.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3727   29.6119   56.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8755   29.6681   57.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1259   28.5867   58.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8561   27.4103   58.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3671   27.2269   56.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5067   26.4564   52.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4397   27.3863   53.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1103   28.4942   52.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8524   29.0239   53.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7533   30.2040   53.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6016   28.2248   54.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7313   27.2187   54.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3578   31.0960   59.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1150   32.3465   58.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241   33.1303   57.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6761   32.7088   56.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1086   32.8388   55.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0264   32.8793   57.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5153   31.9498   58.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5533   33.2385   54.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7435   33.0743   53.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2054   33.4596   52.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4457   34.0030   52.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8822   34.3776   51.0349 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2096   34.1370   53.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7895   33.7651   54.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1770   30.5194   56.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0544   26.5076   58.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9390   25.8906   53.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8103   27.0304   51.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0784   25.7581   51.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0550   28.8618   51.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9789   30.4995   54.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6881   29.9484   53.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2603   31.0384   53.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1619   31.1916   60.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9821   30.2154   58.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2304   33.0304   59.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2498   32.9585   57.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5873   34.1930   57.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3785   31.6607   56.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1409   33.3609   55.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0240   32.5498   56.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0909   33.9071   57.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4727   30.9244   57.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2075   32.0235   59.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5514   33.3298   51.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2163   34.5691   53.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13  2  1  0
  2  3  2  0
  3  4  1  0
  4  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 19 20  1  0
 20 21  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 13 14  1  0
 14  9  2  0
  7  2  1  0
 21 16  1  0
 28 22  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-7934629939

> <smiles>
Cc1cc(C)n(-c2cc(OCC3CCN(c4ncc(F)cn4)CC3)ncn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.41529

> <delta_g>
-16.21

$$$$
MCULE-1522238574
     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   21.8178   32.0830   57.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1535   32.1331   58.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0070   32.5877   57.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3158   32.9025   55.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6333   32.6384   56.0465 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8965   33.3770   54.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1038   33.9893   54.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5791   34.2450   53.6637 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6458   33.8451   52.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5270   33.3534   53.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2246   32.9057   52.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8474   33.9510   51.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2468   32.9102   50.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5855   35.0763   50.6322 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.6476   31.6237   58.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7131   28.4514   55.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2255   28.7114   56.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   27.6644   57.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8544   27.8984   58.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2691   29.1793   58.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1728   30.2407   58.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6576   29.9932   56.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5142   31.8300   58.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5415   32.6709   53.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7905   33.7062   52.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3744   32.0075   52.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8195   32.3327   58.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9686   31.5815   59.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7335   27.9544   55.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6086   29.4055   54.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4214   27.8037   54.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0190   26.6506   57.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9342   27.0709   59.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6743   29.3577   59.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5921   30.8164   56.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  9 10  2  0
 10 11  1  0
  4  5  1  0
 21 22  2  0
 22 17  1  0
  5  1  1  0
 10  6  1  0
  2 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 22 35  1  0
M  CHG  1  14  -1
M  END
> <name>
MCULE-1522238574

> <smiles>
Cc1cccc(Cc2cnc(-n3nnc(C(=O)[O-])c3C)s2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.61804

> <delta_g>
-10.928

$$$$
MCULE-9698574489
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   23.5241   32.6934   56.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4713   33.7348   56.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8785   33.4745   58.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7827   32.0468   58.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045   31.5483   59.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6111   32.2656   59.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0345   31.2920   58.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1246   32.0190   57.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5329   33.3831   55.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9585   33.7590   51.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9934   33.2119   52.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1312   33.0699   53.9430 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2935   33.4995   54.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3043   34.0344   53.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1121   34.1516   52.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0810   33.6309   49.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7826   33.8852   50.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5133   30.0694   59.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0001   29.2310   58.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8566   27.8670   58.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3585   27.4053   57.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2299   28.5181   56.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7979   28.6589   55.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8092   29.9225   54.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2467   31.0359   55.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6794   30.9218   56.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6565   29.6512   57.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0684   31.9039   55.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9452   34.7275   56.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6460   33.6721   56.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5204   33.9472   59.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8637   33.8983   58.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3961   31.1134   59.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8215   30.3521   58.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5862   32.7821   58.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8848   31.2916   57.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0550   32.8712   52.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9223   34.5859   51.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8961   33.4713   50.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9703   32.7374   48.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3155   34.5002   48.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4320   34.9020   50.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0502   33.1300   49.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5214   29.7144   59.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7972   29.9838   60.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0979   27.2530   59.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1051   26.3616   57.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4541   27.7808   54.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4697   30.0371   53.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2523   32.0215   54.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0282   31.8030   57.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  9  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  4  7  1  0
  7  8  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8  1  1  0
 27 19  1  0
 27 22  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END
> <name>
MCULE-9698574489

> <smiles>
CCc1cnc(OC2CCN(C(=O)Cn3ccc4ccccc43)CC2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.21041

> <delta_g>
-11.705

$$$$
MCULE-1044116829
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   18.7054   28.8587   54.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0238   30.2707   55.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5145   30.6325   56.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7158   29.6542   57.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1941   29.7203   58.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2104   28.5048   59.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7308   27.6254   58.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4364   28.3134   57.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152   27.9307   55.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973   27.4403   52.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8565   28.3003   51.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   28.9540   52.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781   28.4250   53.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2651   27.4809   53.5559 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1487   26.5094   51.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9931   24.0073   51.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1665   25.1014   52.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314   30.9780   59.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9067   31.3798   58.8475 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0654   32.6265   58.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1922   33.4898   58.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4176   32.8582   57.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3241   33.0363   56.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0872   32.9255   55.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9972   33.0720   54.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1399   33.3411   53.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0485   33.4632   51.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3779   33.4379   53.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4696   33.2927   55.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8590   31.0324   54.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7531   31.6853   56.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6809   26.8743   55.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4123   26.4394   50.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1373   26.9143   51.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8400   23.0411   51.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1200   24.2358   50.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8941   23.9546   50.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3482   25.0208   52.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1515   24.9557   52.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8881   31.7668   59.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7262   30.8156   60.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7040   30.7285   58.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8658   33.7638   58.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0340   31.9672   57.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1798   32.7215   56.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0207   32.9751   53.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4079   34.3190   51.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0543   33.6183   51.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6163   32.5419   51.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2865   33.6299   53.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4480   33.3803   55.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-1044116829

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)Cc4ccc(C)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.6144

> <delta_g>
-15.713

$$$$
MCULE-8347193862
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.5779   28.4964   54.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9394   29.9086   55.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4656   30.3077   56.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6618   29.3700   57.2228 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1718   29.4709   58.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1328   28.2848   59.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6086   27.3828   58.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3297   28.0312   57.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7766   27.6075   55.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8744   27.0107   52.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6687   27.7934   51.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4226   28.4636   52.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0171   28.0213   53.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0567   27.1163   53.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8745   26.0938   51.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8925   23.7166   50.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1568   24.6176   51.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6712   30.7225   59.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8096   31.1874   58.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9843   32.5106   58.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1615   33.3777   58.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3009   32.8388   57.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1804   33.0638   55.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9276   33.0096   55.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8228   33.2256   53.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9667   33.4923   53.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   33.6993   51.7920 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2159   33.5459   53.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3248   33.3307   55.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7778   30.6407   54.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7375   31.3617   56.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5083   26.5507   55.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   26.2445   50.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9010   26.3323   51.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991   22.7162   50.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819   24.1441   50.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8056   23.6385   50.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5136   24.2924   52.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2250   24.5297   52.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8789   31.4854   59.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9650   30.5357   60.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5153   30.5027   58.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7091   33.7528   57.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9574   31.9671   57.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0250   32.7961   55.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8403   33.1850   53.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1133   33.7566   53.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3120   33.3703   55.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-8347193862

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)Cc4ccc(F)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.88811

> <delta_g>
-13.961

$$$$
MCULE-1727968948
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.8766   33.6216   53.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6174   33.0767   54.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1382   32.1842   55.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0480   33.3037   54.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8274   33.4398   55.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1082   33.6858   55.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2109   33.7262   54.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9773   33.4949   53.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7649   33.4594   52.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9651   32.4753   51.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7875   32.4479   50.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4144   33.3972   49.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2221   34.3738   49.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3991   34.4031   51.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7453   31.7981   55.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6148   30.4492   56.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1588   29.3925   55.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9980   28.0645   56.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3150   27.8664   57.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7947   28.9234   58.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1540   28.8844   59.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5647   30.1206   59.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4683   30.9880   58.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9623   30.2088   57.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7750   31.7914   56.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4590   33.3596   56.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4730   31.7183   52.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1515   31.6753   49.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2716   33.3754   48.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7204   35.1218   49.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0420   35.1736   51.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1499   32.5446   56.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3783   31.7387   54.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8990   29.5481   54.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6225   27.2353   55.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962   26.8691   57.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9396   30.4283   60.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7372   32.0539   58.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 24 16  1  0
  8  4  1  0
 14  9  1  0
 24 20  1  0
  3 25  1  0
  5 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 22 37  1  0
 23 38  1  0
M  END
> <name>
MCULE-1727968948

> <smiles>
O=C(NCc1cccn2nccc12)c1conc1-c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.65618

> <delta_g>
-9.646

$$$$
MCULE-3006750494
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.3198   30.4471   58.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6507   31.4723   58.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3215   31.5220   59.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1951   32.8158   58.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8933   32.7338   56.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9838   33.2272   55.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7544   33.5219   54.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3734   33.4855   53.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5200   33.8558   52.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5610   34.1180   53.4484 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0544   33.8954   54.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5734   33.9521   51.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4371   34.2146   50.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5438   34.2960   49.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7896   34.1111   48.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9103   33.8556   49.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7753   33.7836   50.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6556   30.3508   59.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0972   29.5517   58.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9412   28.2115   58.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4164   27.3666   57.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0657   27.9310   56.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2021   29.3056   56.1728 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8951   30.0216   55.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1730   31.2852   55.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6774   31.4204   56.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7003   30.1379   57.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7964   32.4010   58.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3613   33.5295   58.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9372   33.1429   59.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8004   33.3555   56.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1480   31.6819   56.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2372   32.4508   55.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4951   34.1548   56.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4609   34.3566   50.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6602   34.5020   48.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8702   34.1761   47.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6771   33.5782   51.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3747   29.7362   60.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8409   30.6530   60.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2249   27.7430   59.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3085   26.2824   57.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6703   27.3083   55.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0227   32.1326   54.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9861   32.3456   57.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 10  2  0
 10 11  1  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11  7  1  0
 27 19  1  0
 17 12  1  0
 27 23  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-3006750494

> <smiles>
O=C(CCCc1nc(-c2cccnc2)no1)NCc1cccn2nccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.57693

> <delta_g>
-14.443

$$$$
MCULE-4368488984
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.9442   31.6928   57.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613   31.9229   58.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3735   32.9047   58.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2513   33.3161   57.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9304   32.6081   56.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5058   32.8431   55.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7452   32.6097   54.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2913   32.8276   52.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6147   33.2559   52.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3820   33.4805   53.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8326   33.2717   55.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7943   33.9446   53.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4594   34.2555   54.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3245   34.0102   52.5987 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7103   33.3227   51.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2005   33.5344   51.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4808   28.3738   54.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989   28.1771   56.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5770   29.2625   56.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4290   30.5670   56.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8336   30.7589   55.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3552   29.6695   54.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0577   27.2285   54.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1368   27.3707   53.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4970   26.0024   52.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529   26.5331   50.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3579   25.6872   51.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0034   24.2761   51.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   33.3115   59.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0525   34.0617   57.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7092   32.2518   54.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6762   32.6610   52.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453   33.4450   56.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1792   34.5623   52.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1375   33.7064   50.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9076   32.2459   51.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9838   34.5753   51.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7523   32.8445   50.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2106   27.1572   56.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0727   29.0900   57.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7410   31.7761   54.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8790   29.8365   53.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6710   27.7339   52.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3527   28.0921   53.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4943   25.9854   53.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757   25.2442   53.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7496   27.0409   51.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557   27.2838   50.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6990   25.9095   50.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8855   23.8067   52.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0582   24.1998   50.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8003   23.7621   50.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 28  1  0
 27 25  1  0
 25 24  1  0
 24 23  1  0
 23 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  5  1  1  0
 11  6  1  0
 16  9  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END
> <name>
MCULE-4368488984

> <smiles>
CN(C)CCOc1ccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.59464

> <delta_g>
-19.474

$$$$
MCULE-5050306349
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   20.0177   31.8226   57.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6234   32.2252   58.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3268   33.3570   58.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1485   33.6800   57.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9096   32.7445   56.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4722   32.7859   55.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7428   32.3624   54.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3055   32.4106   53.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5989   32.9055   52.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3305   33.3395   54.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7701   33.2859   55.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7216   33.8485   53.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4293   34.1207   54.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1787   34.0000   52.6557 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2716   34.0289   51.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2310   32.9179   51.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4702   29.2972   58.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8265   29.3184   57.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4542   28.1010   56.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8800   28.0801   55.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6886   29.2724   55.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1437   29.2505   53.8177 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0554   30.4882   55.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6173   30.5278   56.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2468   33.9325   59.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8588   34.5187   57.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7166   31.9879   54.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7257   32.0565   52.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3507   33.6376   56.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1906   34.0950   52.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7565   35.0007   51.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8562   33.8780   50.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4518   33.0859   50.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7248   31.9505   51.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6899   29.3229   59.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0658   28.3790   59.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1250   30.1743   59.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6175   27.1566   57.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5809   27.1254   55.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9053   31.4214   55.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 24 18  1  0
  5  1  1  0
 11  6  1  0
 16  9  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
M  END
> <name>
MCULE-5050306349

> <smiles>
Cc1ccc(F)cc1-c1nccn1-c1ccc2c(c1)C(=O)NCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.70339

> <delta_g>
-12.735

$$$$
MCULE-5886495781
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.7057   30.8560   58.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0181   31.7793   58.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7037   31.9695   58.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5734   32.8380   57.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6920   33.0235   55.9993 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2634   33.3123   54.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4381   33.0841   53.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8889   33.3348   52.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1856   33.8201   52.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0162   34.0479   53.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5553   33.7942   54.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6712   34.0840   50.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0640   34.7329   49.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8764   34.7536   48.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0114   34.1059   49.2125 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9001   33.6957   50.4680 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9901   30.9897   59.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3328   30.0053   58.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2723   28.6954   58.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6566   27.6844   57.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1228   28.0555   56.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1704   29.3901   56.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6759   29.9207   55.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9795   31.2166   55.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6528   31.5610   56.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7642   30.3780   56.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2193   32.8289   58.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6822   33.7902   57.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5512   32.5018   56.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4186   32.7015   53.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2268   33.1512   51.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0369   34.4286   53.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2148   33.9758   55.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0540   35.1680   49.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6924   30.4587   59.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2268   31.4853   59.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   28.3845   59.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6287   26.6321   58.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6473   27.3060   55.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7285   31.9398   54.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0120   32.5554   56.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  1  0
 10 11  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  6  1  0
 26 18  1  0
 16 12  1  0
 26 22  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-5886495781

> <smiles>
O=C(COc1ccc(-n2cnnn2)cc1)NCc1cccn2nccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.62812

> <delta_g>
-10.799

$$$$
MCULE-9052798243
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   18.4501   31.9898   54.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4870   31.3946   55.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7445   31.8070   54.8636 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4366   30.0992   55.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0552   28.9376   55.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6525   28.9188   53.5919 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.0008   27.7291   55.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3272   27.6854   57.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7167   28.8179   58.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0083   28.6800   59.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3965   29.7729   60.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5028   31.0290   59.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1911   31.1690   58.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7844   30.0539   57.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9702   33.0647   54.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4176   33.3341   53.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8063   33.5035   52.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1294   33.7633   52.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0556   33.8537   53.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7440   33.7042   54.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4393   33.4514   54.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1991   33.3141   56.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0004   32.6376   57.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4972   32.6942   58.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3664   33.4265   58.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1312   33.8203   56.8487 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5519   31.2045   55.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7014   26.8100   55.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2738   26.7233   57.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6416   29.6542   61.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8236   31.8920   60.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2616   32.1592   57.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3833   33.0554   53.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6646   33.8624   54.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0487   33.4288   51.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4270   33.8928   51.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1031   34.0584   52.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9342   32.1205   56.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6893   33.6779   58.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 21 16  1  0
 26 22  1  0
 14  4  1  0
 14  9  1  0
  3 27  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 23 38  1  0
 25 39  1  0
M  END
> <name>
MCULE-9052798243

> <smiles>
O=C(NCc1cccnc1-n1cncn1)c1c(Cl)ccc2ncccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.73983

> <delta_g>
-15.21

$$$$
MCULE-1685741037
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   21.7500   33.0526   55.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0706   32.9360   54.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7174   33.1489   53.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0762   33.4707   53.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7820   33.5801   54.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1199   33.3662   55.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1010   33.8879   54.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2068   33.9845   52.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0157   33.7357   52.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9617   31.9591   57.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4627   32.2114   58.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3155   33.0915   59.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3264   33.4329   58.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0552   32.7931   56.9594 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0106   27.9253   53.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5116   28.9460   54.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481   28.5721   55.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6263   29.5544   56.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4538   30.8908   56.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8748   31.2804   55.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4168   30.3055   54.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8027   33.7551   50.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9923   33.1994   50.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0893   31.7911   50.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0031   32.6707   54.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1790   33.0662   52.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6668   33.4432   56.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1390   34.2348   52.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2081   33.4756   60.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1841   34.0861   58.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5910   27.0704   54.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298   28.3730   53.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8424   27.5815   53.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2717   27.5079   56.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1313   29.2779   57.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9381   30.6080   53.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9155   33.1480   50.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6653   34.8032   50.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8624   33.4142   49.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9127   33.6742   50.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033   31.5879   51.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 14 10  1  0
  6  1  1  0
  9  4  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  8 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-1685741037

> <smiles>
Cc1ccc(-c2nccn2-c2ccc3c(c2)ncn3CCO)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.24919

> <delta_g>
-13.386

$$$$
MCULE-1380490524
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.0675   31.6528   57.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6679   31.7368   58.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2428   32.8593   59.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0075   33.4831   58.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9478   32.6952   57.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6620   32.9576   55.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0310   32.8770   54.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7204   33.1312   53.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0735   33.4626   53.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7355   33.5358   54.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0320   33.2766   55.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0547   33.8748   54.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2123   33.9996   53.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0461   33.7660   52.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8877   33.8438   51.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0974   33.2839   50.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0897   31.8604   50.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5630   29.2895   56.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0529   28.3602   55.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4628   28.7927   54.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8730   27.8008   53.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3803   30.1658   54.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9104   31.0923   55.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5242   30.6632   56.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7099   27.5136   58.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1964   28.8185   57.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1118   33.2164   60.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5611   34.4264   58.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9656   32.6069   54.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2163   33.0719   52.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5461   33.3223   56.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1650   34.2599   52.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9964   33.2684   50.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7838   34.9042   50.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0614   33.6032   49.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0162   33.6611   50.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0881   31.5711   51.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1157   27.2845   55.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3902   26.9889   54.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1261   28.3021   52.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6701   27.3840   52.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8947   30.5188   53.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8452   32.1678   54.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6664   27.3969   59.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7029   27.3835   57.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3860   26.7560   57.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 24 18  1  0
  5  1  1  0
 11  6  1  0
 14  9  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END
> <name>
MCULE-1380490524

> <smiles>
COc1cc(C)ccc1-c1nccn1-c1ccc2c(c1)ncn2CCO

> <IC50[nM]>


> <minimizedAffinity>
-11.11326

> <delta_g>
-13.792

$$$$
MCULE-7361134633
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   23.9759   33.7041   52.4186 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1670   33.9462   53.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0572   33.8498   54.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7390   33.5420   54.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0755   33.3254   55.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7055   33.0016   55.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0194   32.9314   54.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6695   33.1452   53.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0328   33.4455   53.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0299   32.7776   57.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2532   33.4945   58.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2988   33.0896   59.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5246   32.1066   58.5441 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0181   31.8621   57.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5532   30.7370   56.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9757   31.0233   55.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5287   29.9773   54.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6105   28.6817   54.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1338   28.4273   56.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6075   29.4036   56.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2022   28.9172   58.4881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.7663   33.7252   50.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1124   31.8198   50.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9821   33.2311   50.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1019   34.1915   52.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6195   33.4077   56.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9434   32.7027   54.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1289   33.0792   52.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0416   34.2424   58.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1754   33.5016   60.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8792   32.0634   54.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829   30.2159   53.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1869   27.3788   56.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5467   34.7576   50.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9282   33.0495   50.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1344   31.5819   51.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8858   33.7191   50.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8551   33.4780   49.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 22  1  0
 22  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
 20 15  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 22 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 24 38  1  0
M  END
> <name>
MCULE-7361134633

> <smiles>
OCCn1cnc2cc(-n3ccnc3-c3ccncc3Cl)ccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.60967

> <delta_g>
-12.19

$$$$
MCULE-4203131812
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   18.3977   31.5255   55.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2436   30.6445   55.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1943   30.5747   54.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3182   29.5827   56.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9194   28.2787   55.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3097   27.8310   54.2521 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.9961   27.2866   56.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4638   27.6007   58.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8566   28.8858   58.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2935   29.0949   59.6506 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6758   30.3425   59.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6478   31.4168   59.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1991   31.1950   57.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7842   29.9075   57.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1648   31.4671   52.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4845   32.1587   52.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2174   32.4586   51.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3453   33.0859   52.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4436   33.6152   51.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4098   34.1790   52.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3740   34.2628   53.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3316   33.7592   54.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2569   33.1411   53.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1531   32.5963   54.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9439   29.8718   54.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6892   26.2573   56.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5225   26.8047   58.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0295   30.5111   61.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9699   32.4166   59.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1664   32.0305   57.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9787   30.8926   52.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3615   32.2078   53.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9486   32.2385   50.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5259   33.5769   50.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2834   34.6001   51.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2765   33.8103   55.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 24 16  1  0
 14  4  1  0
 23 18  1  0
 14  9  1  0
  3 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 22 36  1  0
M  END
> <name>
MCULE-4203131812

> <smiles>
O=C(NCc1cn2ccncc2n1)c1c(Cl)ccc2ncccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.27333

> <delta_g>
-15.643

$$$$
MCULE-6993548703
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.2928   27.3852   58.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4780   28.5367   57.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0127   28.3482   55.9270 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1862   29.3420   55.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7964   30.5030   55.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2357   30.6822   56.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0923   29.7176   57.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6849   29.9443   58.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6010   31.4107   59.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1650   32.2889   58.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7446   33.3364   58.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8951   31.8988   56.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7101   29.1367   53.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9805   30.3677   53.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4663   30.2075   53.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688   29.0415   52.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9151   27.9287   52.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8519   27.8650   53.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2240   32.8104   55.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6976   33.2284   55.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2466   33.4113   54.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5581   33.8668   54.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0594   34.0561   52.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2538   33.7968   51.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9457   33.3501   52.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4423   33.1599   53.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511   27.7480   59.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3090   26.9243   57.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0825   26.6391   57.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1316   29.3513   59.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7410   29.6369   58.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5467   31.6780   59.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1935   31.5718   60.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5967   29.0028   52.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2812   31.2565   53.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544   30.4764   51.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1878   30.1012   54.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0136   31.1000   52.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1159   28.7059   52.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3479   26.9878   52.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5339   28.0830   51.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2554   27.7686   54.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5169   26.9965   53.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0125   32.3074   54.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119   33.7169   55.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7904   34.1780   56.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2728   32.4313   56.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1961   34.0763   55.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0911   34.4102   52.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6502   33.9446   50.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3095   33.1473   51.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4082   32.8106   53.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7  2  1  0
 26 21  1  0
 18 13  1  0
 12  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END
> <name>
MCULE-6993548703

> <smiles>
Cc1nc(C2CCNCC2)nc2c1CCC(=O)N2CCc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.30385

> <delta_g>
-17.21

$$$$
MCULE-2425108705
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   22.3655   33.2558   57.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3667   33.7009   58.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4997   32.5721   58.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3570   31.4401   59.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4059   30.9938   58.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2008   32.1865   57.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7896   32.8792   55.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2958   33.7222   52.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9885   33.5108   52.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2121   33.2538   53.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6789   33.2001   54.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0341   33.4205   54.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8608   33.6789   53.8074 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4008   34.0567   50.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1939   33.9882   51.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4563   30.2781   59.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0197   29.3832   58.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8311   29.8940   57.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4472   29.0150   56.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2879   27.7055   56.6278 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4835   27.3030   57.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8396   28.0815   58.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2193   29.3652   55.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1548   29.7370   54.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6460   31.0261   54.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062   31.3556   53.2910 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0633   30.3260   52.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5347   29.0358   52.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742   28.7219   53.5578 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8958   34.1811   58.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6887   34.3899   57.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8548   32.9793   59.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8976   32.1572   57.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8977   31.8020   60.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1005   30.2877   58.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8830   30.5165   57.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7929   32.6093   58.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8277   31.8062   56.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8393   33.4180   55.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524   31.7878   55.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1400   33.0759   53.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4667   33.3833   55.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3293   34.1493   50.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7268   34.9300   49.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5722   33.1404   49.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9347   33.1786   51.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6916   34.9569   51.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0121   29.6716   60.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5484   30.7200   60.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9821   30.9625   57.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3376   26.2334   58.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0954   29.3422   54.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146   31.8294   54.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2209   30.5189   51.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0477   28.2319   52.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  7  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  4  5  1  0
  5  6  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6  1  1  0
 22 17  1  0
 29 24  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 21 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 28 55  1  0
M  END
> <name>
MCULE-2425108705

> <smiles>
CCc1ncc(CN2CCC(Cc3cc(Nc4cnccn4)ncn3)CC2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-11.22231

> <delta_g>
-21.926

$$$$
MCULE-1807159407
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   18.5669   27.9347   54.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5861   27.3362   53.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0674   28.0217   52.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5382   29.2929   52.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5192   29.8438   53.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0282   29.1745   54.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0933   31.2241   53.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0140   31.2731   51.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4745   31.5071   52.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5915   32.7512   53.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5934   33.0221   54.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7629   31.7815   54.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8935   33.2164   53.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3937   33.3925   54.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6803   33.8708   54.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4591   34.1731   53.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8886   33.9892   52.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6471   33.5322   52.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1596   27.3543   55.8572 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1473   29.3717   58.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9595   28.1426   59.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5849   27.2946   58.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4972   27.8904   57.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8822   29.5765   57.1312 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4973   31.8352   58.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5553   30.5152   59.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2214   26.3281   54.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2904   27.5590   52.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1437   29.8524   51.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2501   31.8861   52.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9366   30.3168   51.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6900   32.1149   51.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8331   30.6664   52.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0810   31.5822   51.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1097   33.3472   54.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9164   33.8076   53.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4195   31.0095   54.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9753   32.0626   55.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7863   33.1591   55.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0903   34.0121   55.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4960   34.2366   51.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3760   26.3522   55.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4608   32.6663   59.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3919   31.9365   58.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5973   31.8577   58.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5847   30.3485   60.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8570   30.5708   60.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10 11  1  0
 11 12  1  0
  5  6  2  0
 23 24  1  0
 24 20  1  0
  6  1  1  0
 12  7  1  0
 18 13  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-1807159407

> <smiles>
CCc1nnc(Nc2cccc(C3CCN(c4ccncn4)CC3)n2)s1

> <IC50[nM]>


> <minimizedAffinity>
-10.25252

> <delta_g>
-17.408

$$$$
MCULE-7530263985
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   22.9833   33.0285   55.7055 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7032   33.0444   56.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7605   32.6757   57.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1378   32.5367   57.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8839   32.7895   56.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6703   33.1032   53.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1916   33.5051   51.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4666   34.0564   51.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2504   34.2104   52.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7472   33.8363   54.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4466   33.3033   54.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3277   31.2240   52.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3425   32.4114   53.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3467   33.0721   53.6274 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.6138   32.4681   58.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4045   31.0622   58.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6804   30.4671   59.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4410   29.1754   59.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9925   28.9233   58.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5922   27.7110   58.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1700   27.7099   56.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1464   28.8926   56.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433   30.1115   56.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9624   30.0888   57.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7907   33.3070   55.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5568   32.2486   58.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5777   33.3804   51.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8498   34.3676   50.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2654   34.6261   52.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3764   33.9593   55.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8076   33.0089   59.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7086   32.8452   57.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0572   31.0054   60.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6096   26.7779   58.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8535   26.7669   56.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8091   28.8657   54.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5267   31.0450   55.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 14  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  3  4  1  0
  4  5  2  0
 11  6  1  0
  5  1  1  0
 24 16  1  0
 24 19  1  0
  2 25  1  0
  4 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 15 31  1  0
 15 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  CHG  1  14  -1
M  END
> <name>
MCULE-7530263985

> <smiles>
O=C([O-])c1ccccc1-n1cc(Cn2cnc3ccccc32)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.59091

> <delta_g>
-12.069

$$$$
MCULE-8955410567
     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   20.6637   32.4021   57.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8007   31.8024   56.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5736   32.7209   55.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9214   33.0023   55.7325 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9863   33.3979   54.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1148   33.5882   55.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1361   32.8837   57.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8857   33.2671   57.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4276   31.3050   58.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5961   28.4956   54.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1786   28.6178   56.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5178   29.8708   56.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0581   29.9654   58.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2409   28.7899   58.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8767   27.5861   58.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3505   27.4755   56.9705 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6957   33.5827   53.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9417   34.0322   52.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7794   33.8806   51.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108   32.8170   50.4680 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6453   33.2281   49.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3692   34.5132   49.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4338   35.0020   50.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0111   35.4595   48.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0290   35.3971   47.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5982   35.1935   47.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7797   33.0566   57.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3309   30.8413   56.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7892   31.6700   55.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6530   32.2372   54.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0293   33.6742   55.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4020   31.8430   57.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9469   33.5699   57.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0914   33.1430   59.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6433   34.3109   57.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6118   31.6311   59.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3763   31.1693   59.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5220   28.2703   54.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7351   29.4424   54.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1039   27.6844   54.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3623   30.7758   56.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6652   28.8190   59.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0251   26.6652   58.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3466   32.6273   53.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9244   34.3596   53.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1353   35.0905   52.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7827   33.3986   53.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0325   36.4771   48.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0440   35.3349   47.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8331   34.5093   46.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9430   36.3022   46.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9148   35.0648   48.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2650   36.0447   47.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5974   34.2794   47.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  9  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 22 23  1  0
  4  7  1  0
  7  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8  1  1  0
 23 19  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
M  END
> <name>
MCULE-8955410567

> <smiles>
Cc1cc(CC2CCN(C(=O)CCc3nnc(C(C)C)o3)CC2)ccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.3252

> <delta_g>
-14.657

$$$$
MCULE-8937813289
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   17.9097   30.8214   53.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   29.5542   52.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5435   28.3639   53.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3635   27.4178   53.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8987   26.8779   52.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1607   25.6946   52.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8146   25.1443   53.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0191   27.7450   51.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0396   29.2204   51.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700   25.0546   51.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9706   25.7396   50.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954   25.1038   49.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258   23.8019   48.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7835   23.1051   49.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1246   23.7439   50.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9488   30.6917   56.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9434   30.3907   55.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9505   31.0910   54.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8872   32.0179   54.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8086   32.2447   55.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8863   31.6287   56.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7443   31.9595   59.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3981   30.5630   59.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3806   29.6157   60.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0507   28.4436   59.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8686   28.6867   58.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5580   27.5009   57.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0470   30.0333   57.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9335   30.6988   53.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9175   31.6759   52.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0856   29.7566   51.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3788   27.8019   53.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8083   28.7699   54.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6737   26.5853   54.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5378   27.9838   54.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9529   27.5018   50.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1451   27.5715   50.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1451   29.8250   50.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0982   29.4466   52.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6408   26.7680   50.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9733   25.6208   48.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7336   23.3071   47.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7155   23.1923   51.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1772   29.6332   55.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5710   33.0073   54.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7702   32.0638   60.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7316   32.2095   59.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9881   32.6417   59.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3344   26.6474   57.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6852   27.7134   56.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4229   27.2583   56.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5  8  1  0
  8  9  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 28 23  1  0
 21 16  1  0
  9  2  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-8937813289

> <smiles>
Cc1noc(C)c1-c1cc(CC2CCN(C(=O)c3cccnc3)CC2)ncn1

> <IC50[nM]>


> <minimizedAffinity>
-10.17898

> <delta_g>
-14.21

$$$$
MCULE-8921368362
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   22.6325   33.1469   57.1556 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3377   32.0015   57.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116   30.8825   58.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3438   31.4127   59.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6245   32.6177   58.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6235   33.6698   58.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0703   32.8720   55.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6663   33.8604   52.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4005   33.5573   52.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5875   33.2561   53.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9896   33.2455   54.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3163   33.5659   54.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1744   33.8788   53.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0354   33.5576   50.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4702   34.1649   51.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3684   30.2840   59.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9878   29.4111   58.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5037   29.9646   57.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1760   29.0815   56.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3350   27.7488   56.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8098   27.3139   57.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1430   28.0808   58.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6600   29.5373   54.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0732   28.7998   53.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8473   27.3384   53.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7153   29.6014   52.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0308   30.8815   53.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5780   30.8479   54.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9171   32.1634   55.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0190   31.5837   56.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8684   32.3806   58.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9118   30.4312   57.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0209   30.1376   58.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8210   31.7581   60.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0219   32.2711   57.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9851   33.0780   59.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0633   34.4679   57.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1654   34.0320   58.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1366   33.4433   55.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9039   31.7865   55.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5405   33.0035   53.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6971   33.5659   55.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4097   32.6836   50.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4496   34.2822   49.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9101   33.2365   49.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8439   29.6545   60.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4469   30.7575   59.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3854   31.0516   57.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9385   26.2275   57.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7812   26.9105   54.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9089   27.1472   53.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6841   26.8728   53.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9001   32.0975   56.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9217   32.4624   54.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1822   32.9107   54.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  7  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 23  1  0
 23 24  1  0
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 26 27  1  0
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 19 20  2  0
 20 21  1  0
 21 22  2  0
  4  5  1  0
  5  6  1  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6  1  1  0
 22 17  1  0
 28 23  2  0
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  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 21 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
M  END
> <name>
MCULE-8921368362

> <smiles>
COc1ncc(CN2CCC(Cc3cc(-c4c(C)noc4C)ncn3)CC2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.65301

> <delta_g>
-22.594

$$$$
MCULE-5567928197
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   18.1350   27.9176   54.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9118   29.0655   54.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0978   29.1011   55.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7837   30.1532   56.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2543   31.1754   55.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0094   31.0606   54.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3344   30.0132   53.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4608   32.1449   53.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3134   31.5253   52.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2026   32.5648   51.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0855   33.2417   52.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3208   33.8150   52.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1302   34.1548   53.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7026   33.1952   53.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1897   33.2882   54.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7093   34.0385   50.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7572   34.4661   49.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381   34.6314   48.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4474   34.3534   48.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3559   33.9289   49.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9787   33.7594   50.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9635   30.1608   57.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0514   29.0749   58.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9619   27.6227   58.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2275   29.5051   60.0339 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2932   30.8809   59.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1540   31.2737   58.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2561   32.7275   58.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   27.3128   54.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3103   28.3014   53.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7979   27.2947   53.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7958   32.0361   56.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5729   32.6014   52.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9492   30.7376   52.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6334   31.1123   51.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8202   32.0634   50.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5489   33.3252   51.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0527   32.2482   54.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1624   34.0511   54.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9421   33.2397   55.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591   34.2397   53.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7239   34.6697   50.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4171   34.9740   47.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7608   34.4831   47.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9277   27.0671   59.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0494   27.4168   57.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8422   27.3063   57.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2930   33.2526   59.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1716   32.9438   57.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3798   33.0696   57.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 14  1  0
 14 15  1  0
  6  7  2  0
  7  2  1  0
 27 22  2  0
 15  8  1  0
 21 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-5567928197

> <smiles>
Cc1nc(-c2c(C)noc2C)cc(C2CCN(C(=O)c3cccnn3)CC2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.57278

> <delta_g>
-13.473

$$$$
MCULE-1699717219
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   20.1114   32.0019   57.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4139   33.9415   54.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3086   33.5784   54.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2490   33.2536   54.9371 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8596   33.5530   54.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8745   32.6881   55.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1191   32.8104   56.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5793   32.4539   57.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5426   33.3149   56.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1168   33.4425   52.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3704   32.4030   52.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2586   32.3172   50.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9084   33.2683   49.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6544   34.2730   50.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7577   34.3278   51.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6159   30.6547   58.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9400   29.5018   57.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8725   28.2445   58.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2654   27.2206   57.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7327   27.3641   56.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7829   28.5814   55.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3932   29.6611   56.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2722   28.7865   54.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6876   27.8599   53.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6602   27.9890   52.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0475   27.1010   51.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519   26.0627   51.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4600   25.9243   53.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0651   26.8144   54.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207   32.6172   58.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2792   31.7641   57.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6552   34.6119   54.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7290   33.3379   53.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8490   33.0152   55.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0169   31.6381   55.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9470   33.8560   57.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684   32.6189   58.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7451   31.3991   56.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4583   34.3589   56.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5610   32.9297   56.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8773   31.6618   52.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6698   31.5154   50.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8108   33.2008   48.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3835   35.1169   52.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7012   30.5881   58.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3820   30.5945   59.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2908   28.0703   59.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130   26.2289   57.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4444   30.6393   55.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3380   29.7501   53.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1625   28.8580   51.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9430   25.3009   51.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9539   25.0550   53.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  2  0
  7  8  1  0
  8  9  1  0
 15 10  1  0
  9  4  1  0
 22 17  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
M  END
> <name>
MCULE-1699717219

> <smiles>
O=C(c1cccnc1)N1CCC(CCc2ccnc(Nc3cnccn3)c2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.77478

> <delta_g>
-16.815

$$$$
MCULE-7233522534
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.5580   32.3516   57.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8966   31.7477   56.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6333   32.7381   55.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8915   33.1772   55.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0761   33.3871   55.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1798   33.4427   55.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9713   33.1468   57.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6119   33.3900   57.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0204   33.5595   53.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9085   33.0797   53.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8907   33.2331   51.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8911   33.8102   50.9445 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9697   34.2331   51.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0862   34.1279   53.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3762   31.2127   58.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0238   28.6005   56.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3872   29.8350   56.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9722   29.8916   57.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1841   28.6945   58.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7942   27.5110   58.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2184   27.4396   56.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2382   30.9330   54.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0675   29.5159   53.9855 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5346   28.9761   52.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5162   27.6661   52.8921 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0530   27.3517   54.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4178   28.4807   54.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6089   32.9035   57.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5324   30.8622   56.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9507   31.4825   55.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8523   32.2547   54.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9913   33.6198   55.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3445   32.1615   57.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6519   33.9485   57.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7251   33.3380   59.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2604   34.3813   57.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0749   32.5962   53.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0135   32.8651   51.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8019   34.6866   51.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9867   34.4797   53.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5984   31.5150   59.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3556   31.0560   59.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2158   30.7584   56.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6505   28.6904   59.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9638   26.5718   58.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2630   31.1390   55.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1825   31.2625   53.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3991   31.4773   53.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1663   29.5693   51.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   26.3226   54.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 16  1  0
 16 17  2  0
 17 18  1  0
 18 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4  7  1  0
  7  8  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 27 23  1  0
 21 16  1  0
  8  1  1  0
 14  9  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 26 50  1  0
M  END
> <name>
MCULE-7233522534

> <smiles>
Cn1cncc1-c1cc(CC2CCN(C(=O)c3ccncc3)CC2)ccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.39316

> <delta_g>
-12.643

$$$$
MCULE-6282449450
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.9205   29.3536   58.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5526   29.8736   56.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9683   29.0154   55.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7624   27.7148   56.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1654   27.3000   57.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7356   28.0559   58.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5475   30.2407   58.9131 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3073   33.2575   58.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9763   33.5753   58.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0761   32.5541   58.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5223   31.2311   58.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139   30.9281   58.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6734   31.9282   58.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5648   29.5054   54.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9348   30.9811   54.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9917   31.4805   55.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7217   32.7287   54.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3402   32.4805   53.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9083   31.3479   52.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3940   31.1829   52.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5755   33.0398   53.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4130   33.2724   54.2104 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6177   33.8053   53.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0344   34.1180   52.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1256   33.8462   51.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9108   33.3147   51.9099 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7200   30.9335   56.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0130   26.2369   57.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587   30.1546   59.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0469   34.0368   57.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6346   34.6189   58.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0146   32.7888   58.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7275   31.6690   57.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0680   28.8841   53.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692   29.4293   54.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0320   31.5896   54.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4921   31.7176   56.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7387   30.6827   55.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0016   33.5547   54.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5074   32.9908   55.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1691   31.5229   51.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4096   30.4349   52.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9071   32.0848   52.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1110   30.2810   52.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3051   34.0003   54.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0228   34.5538   52.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4035   34.0747   50.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  1  0
 19 20  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6  1  1  0
 20 15  1  0
 26 21  1  0
  2 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END
> <name>
MCULE-6282449450

> <smiles>
c1ccc(Nc2cc(CC3CCN(c4ncccn4)CC3)ncn2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.13909

> <delta_g>
-10.686

$$$$
MCULE-8963834382
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   22.9284   33.0293   55.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0327   33.0218   56.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8792   32.5545   58.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6316   32.1125   58.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5681   32.1501   57.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7045   32.6062   56.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3532   33.9242   51.8128 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6073   32.7173   52.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0702   32.8429   53.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0529   33.5581   54.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4842   33.4461   54.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5935   34.0409   52.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6607   33.9211   50.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9830   33.6711   49.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8540   33.0125   50.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8129   31.7886   50.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1905   31.7000   58.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9267   30.2415   57.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4090   29.8291   56.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1536   28.4775   56.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4072   27.5259   57.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9121   27.9266   58.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1638   29.2750   58.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6380   29.6419   59.9718 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0109   33.3797   56.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7376   32.5349   58.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4874   31.7399   59.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7646   32.5851   51.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2797   31.8485   52.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   33.4130   53.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9187   31.8248   53.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7951   34.6269   54.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1626   33.9903   54.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7589   32.3819   53.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8466   35.1074   52.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3686   33.4670   52.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8980   34.9464   50.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7828   33.5420   49.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9930   34.7003   49.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8227   33.1375   49.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0847   31.8752   59.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4629   32.2792   57.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2027   30.5745   55.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7515   28.1628   55.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2091   26.4617   57.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1107   27.1810   59.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  2  0
 15 13  1  0
 13  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  5  6  2  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  6  1  1  0
 23 18  1  0
  2 25  1  0
  3 26  1  0
  4 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END
> <name>
MCULE-8963834382

> <smiles>
NC(=O)CN1CCC(c2cccc(Cc3ccccc3F)n2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.52725

> <delta_g>
-14.087

$$$$
MCULE-8246449851
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   22.8314   33.2142   58.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9493   32.9131   57.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1709   32.9636   56.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2974   32.3414   55.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539   33.1602   53.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6399   33.4587   53.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7829   33.6907   52.0923 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0191   33.9943   51.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1064   34.0791   52.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9144   33.8463   53.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6916   33.5305   54.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5392   33.2610   55.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1895   34.2450   50.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9645   33.7604   49.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3454   33.1621   48.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3989   33.9465   47.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6526   33.9126   48.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4813   33.6179   49.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5688   32.4820   58.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6342   31.2804   58.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1639   30.0212   58.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6274   30.0746   56.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1716   28.9126   56.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2441   27.6890   57.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720   27.6260   58.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2286   28.7868   58.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6760   31.3344   54.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2793   32.2898   55.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7115   32.5923   53.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7433   34.1121   54.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7843   33.9119   54.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1734   32.4003   56.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8336   34.1843   56.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2689   35.3332   50.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4411   32.9934   49.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3227   34.6334   49.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7011   32.1317   48.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4598   33.1698   47.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5720   33.5700   46.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2954   33.1322   47.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0916   34.9185   48.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4425   32.5289   49.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3338   34.0492   50.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0911   33.3215   58.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9880   32.1894   57.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6737   31.1411   59.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9750   31.4756   59.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5651   31.0384   56.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7547   28.9626   55.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8849   26.7736   56.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8289   26.6604   58.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6418   28.7323   59.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 26 21  1  0
 12  3  1  0
 11  6  1  0
 18 13  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END
> <name>
MCULE-8246449851

> <smiles>
O=C(CCc1ccccc1)N1CCc2nc(C3CCNCC3)ncc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.1709

> <delta_g>
-10.707

$$$$
MCULE-7262402704
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.3474   33.0654   55.1720 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9232   32.7359   55.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4695   31.7360   56.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6265   32.2293   57.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8114   33.1159   57.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9082   32.9200   56.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0837   33.8728   55.4122 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4977   33.7908   54.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2921   34.1049   53.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7647   34.0172   51.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4442   33.6166   51.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6566   33.3028   52.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1544   33.3754   54.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7002   31.0865   58.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1138   29.8026   57.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1760   28.6301   58.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6220   27.5210   57.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0394   27.5365   56.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0202   28.7204   56.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5377   29.8623   56.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3946   28.7698   54.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9789   29.9706   54.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3882   29.9737   52.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2228   28.7637   52.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018   27.5810   52.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1737   27.6160   54.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3276   33.6568   55.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7748   32.2754   54.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4065   31.5064   55.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1187   30.8531   56.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4605   34.1565   57.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2855   32.8584   58.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6955   33.6741   56.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3239   31.9067   56.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3355   34.4217   53.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3850   34.2620   50.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0151   33.5454   50.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6139   32.9891   52.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7572   30.9069   58.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1024   31.3536   59.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6424   28.5873   59.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6566   26.5680   58.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1208   30.9210   54.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0625   30.9142   52.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7569   28.7667   51.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4875   26.6575   54.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
  4  5  1  0
  5  6  1  0
 13  8  1  0
  6  1  1  0
 20 15  1  0
 26 21  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-7262402704

> <smiles>
Fc1ccccc1N1CCN(Cc2ccnc(-c3cccnc3)n2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.20346

> <delta_g>
-17.267

$$$$
MCULE-9980752450
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.1810   30.8238   57.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5906   30.3487   58.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3134   29.0347   58.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6293   28.1795   57.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2246   28.6330   56.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4913   29.9548   56.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4660   32.2487   56.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4473   33.7870   53.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4203   34.0270   53.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9497   33.7679   55.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6977   33.3787   55.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3434   33.3985   53.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0246   33.0525   53.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0022   33.0775   54.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5112   32.3534   55.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7231   33.0242   56.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7909   33.4939   51.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5028   33.9294   51.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5399   27.9058   55.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6603   28.2951   54.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6455   27.6256   53.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0816   26.3956   53.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1654   25.7511   52.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8198   26.3281   51.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9409   25.7078   50.8570 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763   27.5355   51.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2932   28.1813   52.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1331   31.0139   58.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6352   28.6699   59.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4097   27.1464   58.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1548   30.3209   55.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7914   32.8149   57.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5389   32.6530   56.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7186   33.7754   52.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0582   32.0353   52.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8002   34.1223   54.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0808   32.5838   54.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4170   33.9449   56.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2190   32.3225   56.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3511   33.3045   51.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3508   34.9817   51.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7143   33.3299   51.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5228   29.3844   54.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6579   27.9820   53.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3640   25.9374   54.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7199   24.7924   53.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0964   27.9799   50.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7433   29.1328   51.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  7  1  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5  6  2  0
 15 16  1  0
 12  8  1  0
  6  1  1  0
 16 11  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-9980752450

> <smiles>
OCc1nnc2n1CCN(Cc1cccc(OCc3ccc(F)cc3)c1)C2

> <IC50[nM]>


> <minimizedAffinity>
-10.73368

> <delta_g>
-18.778

$$$$
MCULE-2718889579
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.7401   32.8726   56.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8786   32.9812   56.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3867   33.0873   54.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9426   33.2311   53.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1066   33.3065   52.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7159   33.2786   52.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2052   33.1411   53.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0240   33.0438   54.9703 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5793   32.9112   56.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6651   33.4705   51.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8330   33.2757   50.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3285   33.4109   48.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6675   33.7347   48.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5116   33.9180   49.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0113   33.7821   50.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8651   33.9504   51.9782 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2686   32.7478   58.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8226   32.6994   58.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2054   31.4227   58.7424 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9291   31.3274   59.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2361   32.3049   59.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4461   29.9043   59.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9243   29.2650   58.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6483   30.0443   57.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1537   29.4468   55.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9370   28.0743   55.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4625   27.5038   54.7478 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2056   27.2857   56.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6996   27.8796   58.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0326   33.2809   53.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1128   33.1021   53.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7758   33.0129   50.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6594   33.2612   47.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0561   33.8450   47.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5708   34.1695   49.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2855   32.7484   59.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8112   31.8673   58.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7511   33.6626   58.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2923   33.5237   58.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7486   30.5585   58.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2853   29.3017   59.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6139   29.9423   60.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8225   31.1301   57.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366   30.0588   55.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0300   26.2004   56.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9142   27.2594   59.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 29 23  1  0
  9  1  2  0
  8  3  1  0
 15 10  1  0
  4 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  1
 19 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-2718889579

> <smiles>
C[C@H](NC(=O)Cc1ccc(F)cc1)c1nc2cc(-c3ccccc3F)ncn2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.61829

> <delta_g>
-11.403

$$$$
MCULE-4694341418
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   21.7168   31.2648   51.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5390   31.0643   52.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157   29.8126   52.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6527   28.7738   52.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9108   29.8594   53.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7430   28.5569   54.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1904   28.7108   56.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2606   27.5811   56.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6927   27.7010   58.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0498   28.9541   58.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9892   30.0579   57.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5671   29.9712   56.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3872   31.1944   58.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6948   30.6798   59.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4923   29.2567   59.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0821   32.7395   51.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3517   33.7604   52.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1956   34.1247   53.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9353   33.9277   54.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7656   33.3354   54.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4538   33.0609   56.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8711   32.9350   53.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1623   33.1630   52.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9817   33.9013   47.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3890   34.1390   48.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4227   33.3053   49.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7389   34.0127   50.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3071   35.1853   50.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7071   35.2645   48.9401 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5244   30.8336   50.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5615   30.7728   52.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0014   31.8879   52.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0369   30.6870   54.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0142   30.0073   53.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6825   28.2651   54.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3662   27.7859   54.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9712   26.5935   56.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7456   26.8245   58.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5267   30.8636   55.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7489   30.9019   60.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0073   31.1663   60.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1856   33.3517   51.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4609   32.8822   50.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1470   34.6098   52.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1252   33.6520   56.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4100   33.3386   56.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5970   31.9903   56.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9969   33.4942   47.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3601   33.1829   46.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0288   34.8501   46.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8904   32.3145   49.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 23 17  1  0
 12  7  1  0
 15 10  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
M  END
> <name>
MCULE-4694341418

> <smiles>
Cc1cc(-c2cnc(C)nc2CCNC(=O)CCc2ccc3c(c2)OCO3)on1

> <IC50[nM]>


> <minimizedAffinity>
-11.12829

> <delta_g>
-12.672

$$$$
MCULE-3109833545
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   18.5320   30.9326   55.1567 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8145   31.3034   53.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1056   30.1004   53.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1085   29.0049   52.8286 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3562   28.9826   53.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0559   29.4816   55.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4328   27.6760   52.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   26.8575   53.7985 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5204   25.7695   53.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4485   25.9959   51.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0139   27.2023   51.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8843   25.1962   50.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8827   25.6703   50.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483   24.9328   49.0131 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   23.6894   48.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8561   23.2054   49.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3869   23.9412   50.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656   31.9230   55.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2503   32.8572   53.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8081   33.9992   53.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7757   31.7959   54.5517 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4051   32.5170   52.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   33.0587   55.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1810   33.4520   54.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3318   34.1321   54.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5956   34.3364   53.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6031   33.7900   52.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7420   33.9196   50.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6616   33.2188   53.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7816   31.0019   55.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0718   32.0877   54.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5701   31.6580   53.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4012   29.6873   53.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5735   30.4333   52.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4667   29.2404   51.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7305   27.9501   53.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1057   29.6549   53.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953   28.8276   55.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9963   29.4599   55.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5052   26.6912   50.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4707   23.0400   48.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2308   22.1841   49.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0291   31.7297   56.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2619   32.9420   55.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2276   30.8765   54.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1328   32.8084   51.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5889   31.4351   52.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2192   33.4781   56.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5787   33.4446   55.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5925   31.9617   55.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5285   34.6534   50.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0133   32.9443   50.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7878   34.2577   50.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
 22 19  1  0
 19 20  2  0
 19 21  1  0
 21 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  1  0
  4  5  1  0
  5  6  1  0
 29 24  1  0
  6  1  1  0
 11  7  1  0
 17 12  1  0
  1 30  1  1
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  6
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
M  END
> <name>
MCULE-3109833545

> <smiles>
Cc1noc(C)c1CC(=O)NC[C@H]1CC[C@H](c2nnc(-c3cnccn3)o2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.14948

> <delta_g>
-13.199

$$$$
MCULE-4387017929
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   17.8707   28.2412   54.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3587   27.9509   55.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9091   29.1209   55.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7440   30.0301   54.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1279   29.5220   53.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8782   25.6275   51.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372   25.2035   52.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7867   26.0553   53.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1886   27.3437   53.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196   27.7588   51.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2727   26.9083   50.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174   23.5701   50.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2569   24.8998   50.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5674   29.3730   57.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0986   30.6324   57.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7249   30.8580   58.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8029   29.8093   59.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3095   28.5765   59.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7125   28.3833   58.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1917   31.4091   54.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116   31.8675   53.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8149   32.1552   53.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5083   33.0612   53.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0421   33.5797   54.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8725   33.4210   53.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2177   33.5866   52.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5296   33.9233   51.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517   34.0775   52.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1542   33.9135   54.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8727   33.5791   54.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083   26.9825   55.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8309   24.1963   52.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9838   25.7071   54.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2210   28.7661   51.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730   27.2532   49.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8846   23.0873   51.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9633   23.0032   49.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6606   23.5910   49.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0227   31.4439   56.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1468   31.8441   58.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2945   29.9913   60.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3174   27.3814   57.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4307   32.0516   55.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1503   31.4822   55.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0735   31.0738   52.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8383   32.7936   53.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2933   31.6800   52.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4622   33.4527   51.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8260   34.0634   50.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4837   34.3487   52.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6103   33.4240   55.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  3  4  1  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  4  5  1  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  2  0
 19 14  1  0
 30 25  1  0
  2 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END
> <name>
MCULE-4387017929

> <smiles>
COc1ccc(-c2cc(-c3cccnc3)n(CCNC(=O)c3cccnc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.79535

> <delta_g>
-14.265

$$$$
MCULE-1996331857
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   18.3532   28.7735   54.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217   28.4681   55.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2851   29.6144   56.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2659   30.5184   55.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6820   30.0434   54.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4503   26.2176   51.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6468   25.7894   52.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2661   26.6225   53.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7039   27.9056   53.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031   28.3272   52.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8816   27.4909   51.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9645   23.9370   50.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8345   25.3082   50.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8193   29.8617   57.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2076   31.1429   57.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7108   31.3442   59.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8060   30.2525   60.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4367   29.0005   59.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9482   28.8343   58.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7837   31.8774   55.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8295   32.4389   53.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1500   32.8968   53.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9332   32.1334   52.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6401   30.9965   52.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1729   32.7723   51.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5429   32.6956   50.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7118   33.3287   50.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5081   34.0130   51.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1145   34.0870   52.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9646   33.4929   52.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5849   27.5066   56.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3112   24.7861   53.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4115   26.2663   54.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8382   29.3294   51.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7340   27.8417   50.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9737   23.8395   52.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160   23.3705   50.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9043   23.5401   50.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1169   31.9885   57.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0247   32.3449   59.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2053   30.4153   61.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6337   27.8241   58.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1332   32.5148   55.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8077   31.8633   55.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5021   31.6506   53.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695   33.3188   53.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5036   33.8027   53.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9260   32.1501   49.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0092   33.2709   49.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7438   34.6512   53.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6818   33.5854   53.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  3  4  1  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  4  5  1  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  2  0
 19 14  1  0
 30 25  1  0
  2 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
 30 51  1  0
M  END
> <name>
MCULE-1996331857

> <smiles>
COc1ccc(-c2cc(-c3cccnc3)n(CCNC(=O)c3ccncc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.5744

> <delta_g>
-13.779

$$$$
MCULE-1750742146
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   18.3090   28.3013   54.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3998   28.2244   55.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3015   29.2440   55.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7286   29.9295   54.8113 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1400   29.3385   53.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339   27.1796   50.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9541   25.9893   51.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1516   25.5569   52.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9241   26.3148   53.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5004   27.5150   53.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3071   27.9350   51.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6865   29.1032   49.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4226   27.7125   49.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7453   29.5836   57.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1182   30.8833   57.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5371   31.1552   58.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5726   30.1146   59.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2232   28.8478   59.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8165   28.6141   58.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737   29.8910   52.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5303   31.4086   52.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9177   31.8537   52.5313 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3459   32.7650   53.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6315   33.1789   54.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360   33.2596   53.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3329   33.5559   52.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6503   34.0125   52.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3262   34.1515   53.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7831   33.8629   54.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5021   33.4141   54.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8759   27.5124   56.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3405   25.3902   50.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6963   24.6156   53.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0801   25.9670   54.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7694   28.8717   51.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7730   29.5592   50.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6277   29.2457   49.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8629   29.5805   49.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0812   31.6915   56.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8323   32.1729   59.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9041   30.3337   60.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5228   27.5871   57.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2918   29.4505   52.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5079   29.6529   51.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0559   31.8403   51.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0543   31.7460   53.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5906   31.4816   51.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7694   33.4303   51.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1419   34.2568   51.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3632   34.5175   53.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0433   33.1575   55.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  3  4  2  0
  4  5  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 30 25  1  0
 19 14  1  0
  2 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 30 51  1  0
M  END
> <name>
MCULE-1750742146

> <smiles>
COc1cccc(-c2cc(-c3cccnc3)nn2CCNC(=O)c2cccnc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.96017

> <delta_g>
-9.55

$$$$
MCULE-4374735015
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.9083   33.4978   55.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5034   33.0733   54.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7974   32.1441   55.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1240   32.5387   57.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5459   32.3111   57.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4723   32.4767   56.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5095   33.9217   52.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3956   33.6888   52.8766 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8271   33.7141   54.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1357   33.9476   54.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5953   34.0870   53.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3589   34.3307   46.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1198   34.2266   48.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1436   33.8445   48.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9802   33.7347   50.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7379   34.0238   50.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7156   34.4052   49.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8807   34.5146   48.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2739   31.9029   58.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0148   30.4411   57.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4487   30.0171   56.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2076   28.6629   56.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6640   28.2723   55.3883 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5209   27.7100   57.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0875   28.1189   58.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3295   29.4739   58.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8921   29.8396   60.1022 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8210   34.4633   55.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8899   33.9769   54.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6234   32.5174   53.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7095   32.2100   55.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1339   31.1105   55.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8543   33.0297   58.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6386   31.2670   57.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4583   32.8195   56.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5578   31.5058   55.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3538   34.7639   46.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3079   33.3289   46.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5908   34.9759   46.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1321   33.6210   48.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7270   34.6289   50.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7699   31.9953   59.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3011   32.4160   58.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1953   30.7538   55.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3234   26.6443   57.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426   27.3768   59.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  4  5  1  0
  5  6  1  0
  9 10  2  0
 10 11  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11  7  1  0
  6  1  1  0
 26 20  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 24 45  1  0
 25 46  1  0
M  END
> <name>
MCULE-4374735015

> <smiles>
Cc1cnc(-c2nc(C3CCN(Cc4cc(F)ccc4F)CC3)no2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.488

> <delta_g>
-17.303

$$$$
MCULE-1635887995
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.7085   31.6787   52.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7223   30.8500   53.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7920   29.4718   53.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5840   28.8522   52.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7640   28.7677   54.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1393   28.7245   55.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1389   27.4924   56.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4879   27.4290   57.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8269   28.6056   58.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8254   29.8084   57.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4859   29.9038   56.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1894   30.8452   58.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113   30.1570   59.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1913   28.7338   59.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1605   32.8750   53.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6001   33.9961   50.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2109   33.8376   51.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1493   34.0604   52.7510 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7653   33.8751   54.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5049   33.4589   54.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5972   33.2858   53.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9525   33.4411   52.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2268   33.2450   55.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9616   33.4263   56.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7799   33.1877   57.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8582   32.7675   58.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0768   32.5929   57.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2792   32.8102   56.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   32.0556   51.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5934   31.0532   52.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9543   31.3027   53.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8045   29.2967   54.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7042   27.7263   53.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8599   26.5706   55.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4915   26.4719   58.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4866   30.8751   55.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4510   30.3314   60.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6852   30.5562   60.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0530   32.6100   54.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5277   33.7285   53.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6173   34.4104   50.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5733   33.0154   49.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8958   34.6791   49.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5106   34.0695   54.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1182   33.7535   55.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7919   33.3308   58.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7466   32.5789   59.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9308   32.2577   58.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  1  0
 21 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 21 22  2  0
 22 17  1  0
 28 23  1  0
 11  6  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-1635887995

> <smiles>
Cc1ncc(-c2ccccn2)c(CCNC(=O)Cc2ccc3c(c2)OCO3)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.52546

> <delta_g>
-15.102

$$$$
MCULE-4096385473
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   21.1630   31.3894   52.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1917   30.4389   52.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8509   30.5341   52.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3922   31.3148   51.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9626   29.6269   53.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6318   29.3365   54.4861 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6290   28.0029   55.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2034   28.2460   56.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5071   27.3457   57.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0193   27.8484   58.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2163   29.2304   58.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9047   30.1342   57.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4057   29.6128   56.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9842   30.3129   55.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9170   31.5199   55.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4191   32.5244   53.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9566   34.0338   50.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4912   33.7911   51.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3127   34.1335   52.6443 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8403   33.9239   53.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5978   33.3878   54.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8163   33.0919   53.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2586   33.2837   51.8122 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2028   33.1601   55.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8812   33.2902   56.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5806   33.0983   57.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6011   32.7867   58.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8840   32.6736   57.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1984   32.8455   56.4627 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7844   31.8174   51.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1112   30.8563   52.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5119   29.6726   53.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0070   30.1330   53.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7715   28.6884   52.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6079   27.5991   55.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1904   27.2640   54.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3507   26.2660   57.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2719   27.1527   59.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6195   29.6012   59.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0504   31.2166   57.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2659   32.1387   54.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7185   33.3369   52.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9318   34.5423   50.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0554   33.0724   49.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2248   34.6651   49.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4947   34.2011   54.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0849   33.5418   55.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5444   33.1930   57.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3952   32.6343   59.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6954   32.4300   58.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  1  0
 22 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 22 23  2  0
 23 18  1  0
 29 24  1  0
 14  6  1  0
 13  8  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-4096385473

> <smiles>
Cc1ncc(-c2ccccn2)c(CCNC(=O)CN2Cc3ccccc3C2=O)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.4944

> <delta_g>
-13.252

$$$$
MCULE-3090526615
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   24.5065   34.0782   50.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0756   33.7879   52.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9819   33.9404   53.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5436   33.6906   54.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2480   33.3198   54.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3783   33.2260   53.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7919   33.4369   52.4579 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8906   33.0610   56.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5989   33.3245   56.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2987   33.0469   58.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836   32.5299   58.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4260   32.2853   58.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8182   32.5238   57.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9288   32.8154   53.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5357   31.6054   53.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5898   30.7166   53.6870 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6823   29.3447   53.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4844   28.7656   52.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7048   28.6017   54.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1376   28.6662   55.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1579   27.5222   56.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6211   27.6228   58.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0538   28.8536   58.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0007   29.9421   57.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5523   29.8767   56.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4187   34.6927   50.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7107   33.1328   50.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7070   34.6225   50.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2696   33.7884   55.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8348   33.7448   56.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2802   33.2605   58.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1697   31.8731   59.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8433   32.2942   56.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7513   32.5651   54.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3150   33.6633   53.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0831   31.9723   52.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4527   31.0255   52.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8237   31.1252   54.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7089   29.0584   54.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6736   27.5477   54.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8144   26.5569   56.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6443   26.7356   58.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4284   28.9596   59.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3428   30.9160   58.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5  6  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6  7  2  0
  7  2  1  0
 13  8  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END
> <name>
MCULE-3090526615

> <smiles>
Cc1ncc(-c2ccncc2)c(CCNC(=O)Cc2ccccn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.23004

> <delta_g>
-12.41

$$$$
MCULE-3013345987
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.6686   31.6883   52.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7063   30.8414   53.5142 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7910   29.4645   53.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   28.8658   52.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7797   28.7352   54.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1510   28.7068   55.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1463   27.4821   56.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4920   27.4324   57.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8322   28.6150   58.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8348   29.8107   57.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4989   29.8924   56.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995   30.8552   58.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4153   30.1802   59.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1938   28.7563   59.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462   32.8587   53.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5224   34.0777   50.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1577   33.8786   51.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1215   34.0450   52.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7606   33.8316   54.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4917   33.4536   54.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5658   33.3026   53.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8960   33.5001   52.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2013   33.2303   55.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2041   32.8049   56.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8857   32.6116   58.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6547   32.8120   58.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6984   33.2242   57.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9200   33.4473   56.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1973   32.0911   51.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5464   31.0700   52.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9455   31.2786   54.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8065   29.2374   54.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7496   27.6915   53.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8666   26.5552   55.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4922   26.4812   58.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034   30.8580   55.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4539   30.3567   60.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6867   30.5881   60.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0860   32.5545   54.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4939   33.7128   53.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4862   34.6039   50.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6049   33.0995   49.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7442   34.6761   49.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5291   33.9673   54.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2272   32.6270   56.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6825   32.2755   58.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6853   33.3927   58.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1029   33.7890   55.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  1  0
 21 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 21 22  2  0
 22 17  1  0
 28 23  1  0
 11  6  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-3013345987

> <smiles>
Cc1ncc(-c2ccncc2)c(CCNC(=O)Cc2ccc3c(c2)OCO3)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.32867

> <delta_g>
-10.294

$$$$
MCULE-2458085142
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   17.7166   27.9653   52.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3117   28.5736   54.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5674   27.7627   55.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0779   28.3509   56.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3389   29.7073   56.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0268   30.4590   55.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148   29.9042   54.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8840   30.2495   57.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1386   29.4132   58.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6437   29.9678   59.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9086   31.2810   59.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613   32.0754   58.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1673   31.6120   57.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2220   31.9535   55.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8757   32.3568   53.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1671   32.9917   53.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2573   32.6409   53.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1777   31.8358   52.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5128   33.2471   53.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5490   33.8651   52.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6707   34.0429   51.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5368   34.3047   53.6521 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1829   33.9447   54.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9855   33.3062   54.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4653   32.8457   56.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743   27.2065   53.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2270   28.7492   52.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5110   27.4930   52.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3043   27.7061   57.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9410   28.3330   58.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8396   29.2979   60.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8633   33.1521   59.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0006   32.3054   56.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2436   32.4490   55.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8801   32.2610   55.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0149   31.4562   53.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2150   33.0820   53.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2699   33.7143   54.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2804   34.9336   51.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1522   33.1562   50.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6699   34.1708   50.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0214   33.3380   57.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3982   33.1006   56.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5888   31.7556   56.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5  6  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  7  2  0
  7  2  1  0
 13  8  1  0
 24 19  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-2458085142

> <smiles>
Cc1ncc(-c2ccncc2)c(CCNC(=O)c2c(C)noc2C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.59913

> <delta_g>
-11.065

$$$$
MCULE-9242759528
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   18.3882   28.5075   54.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6854   29.8266   54.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2992   30.4151   55.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7096   31.6255   56.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2163   31.4713   57.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1332   30.2261   57.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5506   29.5780   56.9089 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2423   28.2293   56.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6751   27.6829   55.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4987   26.6065   51.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5584   25.9655   52.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1752   26.5943   53.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7504   27.8674   53.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6710   28.5088   52.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0551   27.8797   51.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   26.5101   49.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9298   26.1095   50.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8171   32.6057   58.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2746   32.8606   57.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4322   33.1979   56.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6862   33.2946   55.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7233   33.2231   56.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7435   33.4544   54.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9127   33.9231   53.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9642   34.0724   52.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8379   33.7526   51.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8638   33.9022   50.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6877   33.3085   52.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6628   33.1804   53.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4537   30.4262   53.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4781   27.6129   57.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1203   24.9637   52.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2090   26.0805   54.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0967   29.5157   52.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0088   28.3947   50.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0552   26.6717   50.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6048   27.4445   49.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0888   25.7239   49.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2351   33.5152   57.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7925   32.3438   59.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6567   33.6939   58.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8366   31.9338   57.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5977   33.3663   55.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7886   34.1734   54.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8795   34.4368   51.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0461   34.9554   49.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6671   33.2772   49.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8971   33.5837   49.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7284   32.8384   54.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  1  1  0
  7  3  1  0
 29 23  1  0
  2 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-9242759528

> <smiles>
COc1ccc(-c2cc3nc(CCNC(=O)c4ccc(C)nc4)nn3cn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.21255

> <delta_g>
-12.129

$$$$
MCULE-1716381490
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   17.2381   31.9011   54.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1591   31.1116   54.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3805   30.0238   53.6608 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3916   29.6431   52.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1491   28.1782   52.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3710   27.3229   53.7039 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9773   26.0867   53.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5520   26.2699   51.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6431   27.5813   51.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0281   25.3115   51.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0865   23.9453   51.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6105   23.0147   50.4248 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0684   23.5090   49.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0067   24.8677   49.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4837   25.7962   49.8915 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1559   31.3215   55.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4192   32.0723   55.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3820   32.5098   56.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5091   33.2164   55.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6873   33.5026   54.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7384   33.0843   53.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6118   32.3769   53.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4079   30.0528   56.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836   30.1753   57.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1854   29.0531   58.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168   27.7913   58.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2430   27.6512   56.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0350   28.7729   56.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2514   29.4812   53.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4504   30.1752   52.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7646   29.9083   51.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5383   23.6028   52.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6621   22.8075   48.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5524   25.2056   48.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6592   32.0012   56.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2471   32.2938   57.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2583   33.5479   56.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5764   34.0583   54.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8766   33.3114   52.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8649   32.0534   53.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2785   31.1685   58.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6361   29.1657   59.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9786   26.9064   58.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9527   26.6541   56.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5743   28.6527   55.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9  5  1  0
 22 17  1  0
 28 23  1  0
 15 10  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-1716381490

> <smiles>
O=C(NCc1nnc(-c2cnccn2)o1)C(c1ccccc1)c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.48361

> <delta_g>
-8.709

$$$$
MCULE-8368029080
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   21.6402   32.5031   57.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1581   32.4201   58.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3794   32.7053   56.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1291   32.4567   57.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6654   29.2662   54.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6698   30.5938   54.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1350   31.6015   55.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6074   31.3061   56.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6060   29.9619   57.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0582   29.5919   58.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0559   28.2645   58.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5988   27.2673   57.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1434   27.6014   56.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   28.9360   56.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392   28.5165   52.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2281   28.2161   54.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8153   32.8900   56.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2899   33.4097   55.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3535   34.1345   54.8862 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3537   34.3154   53.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2950   33.6819   53.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5637   33.0863   54.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8026   33.5238   51.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9337   32.5017   51.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4669   32.3471   50.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9081   33.2606   49.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7741   34.2802   49.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2383   34.4346   50.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8997   32.7261   55.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8132   33.3967   56.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7113   32.3099   58.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3039   30.8453   53.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1324   32.6441   54.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4223   30.3740   58.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4160   28.0113   59.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5951   26.2186   58.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7809   26.8024   55.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559   28.8909   53.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9452   29.2849   52.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3060   27.6062   52.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0674   33.6084   57.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3019   31.9258   56.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6096   31.7856   52.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5673   33.1914   48.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0975   34.9922   48.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 22 18  1  0
 14  9  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-8368029080

> <smiles>
COc1ccc(CC(=O)NCc2nnc(-c3cnccn3)o2)c2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.57543

> <delta_g>
-9.327

$$$$
MCULE-9716857998
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   18.4924   29.9416   53.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9810   28.7340   52.9255 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1814   28.1053   54.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7981   28.9659   54.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0260   30.1667   54.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2609   28.8566   56.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2527   27.5746   56.7883 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6582   27.3661   58.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0801   28.3746   58.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0928   29.6891   58.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5201   30.7284   59.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5447   32.0490   58.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1423   32.3481   57.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7147   31.3257   56.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6764   29.9682   57.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   31.0503   52.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9782   30.9907   51.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9200   29.8820   51.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8622   31.6773   52.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2672   31.7654   51.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1506   32.8567   52.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   33.0549   56.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9814   33.4357   54.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2184   33.9468   54.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5521   34.1919   53.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5187   33.8378   52.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7354   34.0416   51.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4783   33.3531   53.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6535   26.3355   58.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4016   28.1471   59.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8402   30.4954   60.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8817   32.8511   59.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1598   33.3890   57.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988   31.5788   55.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7849   31.7970   52.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782   30.6494   51.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9542   32.6452   52.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5371   32.2341   50.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0369   31.0549   52.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6025   32.4498   53.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6223   33.7070   52.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9368   33.4097   56.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3287   33.5123   56.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2329   31.9602   56.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5292   34.7882   51.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0346   33.0901   50.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8040   34.3986   50.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 21  1  0
 21 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4  5  1  0
 28 23  1  0
  5  1  1  0
 15  6  1  0
 15 10  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-9716857998

> <smiles>
Cc1noc(C)c1CCC(=O)NCc1nnc(-c2nccc3ccccc23)o1

> <IC50[nM]>


> <minimizedAffinity>
-11.47664

> <delta_g>
-13.666

$$$$
MCULE-2378929170
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   21.4895   32.4185   57.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7919   32.5228   57.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1338   32.3182   59.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3822   32.1706   58.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1474   33.3911   59.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6355   30.9383   59.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0877   27.7940   53.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6461   28.4251   55.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9087   27.6021   56.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4290   28.1736   57.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7737   27.6034   58.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2255   28.5616   59.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1632   29.7201   58.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6738   29.5390   57.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4315   30.3893   56.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9092   29.8124   55.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6378   30.7080   53.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7541   32.9290   56.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0295   33.0635   55.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9298   33.4727   54.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1336   33.9891   54.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7593   34.2585   53.5501 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9359   33.8987   52.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1237   33.9720   51.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0974   33.5185   50.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9123   33.0037   50.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7080   32.9238   52.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7466   33.3849   53.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901   32.5173   56.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4885   31.9789   57.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2055   33.0889   60.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9159   34.1504   59.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1520   33.8110   59.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1121   31.0738   60.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7212   30.8448   59.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3821   26.9966   54.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5640   28.5574   53.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9092   27.3671   53.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7070   26.5218   56.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6405   31.4674   56.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3360   31.7040   54.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5493   30.7971   53.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8302   30.2761   53.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2107   33.8947   57.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5300   32.1551   56.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5860   32.0924   55.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2510   33.8332   55.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0561   34.3766   50.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2260   33.5683   49.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1232   32.6538   50.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7772   32.5187   52.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  6  1  0
  6  4  1  0
  4  5  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  8  1  0
 14 10  2  0
 28 20  1  0
 28 23  1  0
  1 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-2378929170

> <smiles>
Cc1cc2nnn(C[C@@H](C)NC(=O)CCn3nnc4ccccc43)c2cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.67094

> <delta_g>
-10.905

$$$$
MCULE-8465964470
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   20.9740   32.7736   56.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5550   32.4347   55.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2384   32.5814   54.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5391   33.0953   53.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4281   33.3820   54.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6978   33.8900   54.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0954   34.1182   53.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2180   33.8372   52.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9405   33.3267   52.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6147   34.0656   50.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9735   34.8090   49.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6490   34.7929   48.8039 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7636   34.0240   49.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7322   33.5959   50.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1461   31.8703   55.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0518   30.4298   55.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6466   29.5419   54.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7234   28.2757   54.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1867   28.3942   56.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4565   27.4606   57.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9138   27.9148   58.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0979   29.2723   58.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5373   29.6845   59.9179 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8401   30.2221   57.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3810   29.7567   56.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7379   32.2796   53.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1278   33.2071   55.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3909   34.1123   55.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0980   34.5188   53.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446   33.1051   51.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0247   35.3442   50.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4955   32.9503   50.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5162   32.3623   55.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8155   32.0660   54.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3184   29.7971   53.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4711   27.3385   54.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3087   26.3851   57.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1280   27.1944   59.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9908   31.2955   57.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 25 16  1  0
  9  4  1  0
 25 19  1  0
 14 10  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 24 39  1  0
M  END
> <name>
MCULE-8465964470

> <smiles>
O=C(Cn1ccc2ccc(F)cc21)Nc1cccc(-n2cnnc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.97921

> <delta_g>
-12.371

$$$$
MCULE-3519935209
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   21.0097   31.6680   54.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1562   32.9444   54.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2610   33.7663   54.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5448   33.3235   53.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4843   33.5195   54.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7910   33.8785   54.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1640   34.0548   53.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2252   33.8814   52.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9089   33.5179   52.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6012   34.0774   50.7737 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7130   33.6001   50.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7223   33.9973   48.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5991   34.7531   48.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9403   34.7930   49.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7898   31.0320   55.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772   29.6385   54.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4179   29.8340   53.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1028   31.3198   53.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5300   31.8423   54.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1479   29.6782   58.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3324   30.8576   59.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3469   32.0824   58.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1859   32.1314   57.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0268   30.9550   56.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9892   29.7347   57.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7501   27.3623   58.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0923   28.4167   59.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8566   31.0819   54.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1924   33.3904   55.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5323   34.0239   55.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1999   34.3312   52.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1612   33.3851   51.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4882   32.9721   50.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9905   35.3259   49.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   29.2057   54.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1089   28.9534   55.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8095   29.4997   52.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5142   29.2459   53.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6717   31.8130   52.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0406   31.5156   53.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7667   32.9150   54.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7316   31.7284   55.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4665   30.8235   60.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4859   33.0140   59.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1834   33.1058   56.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8311   28.8010   56.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4613   26.4724   59.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9079   27.6768   57.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6165   27.1223   57.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 24 25  2  0
 25 20  1  0
 19 15  1  0
  9  4  1  0
 14 10  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-3519935209

> <smiles>
COc1cccc(C2(NC(=O)c3cccc(-n4cnnc4)c3)CCCC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.39056

> <delta_g>
-11.792

$$$$
MCULE-7693589843
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   21.8142   34.1438   58.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6257   33.0823   57.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6502   32.3975   56.9611 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2643   32.4140   57.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2369   31.1404   58.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6107   30.9714   59.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4795   29.6370   59.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0010   28.9681   58.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6811   27.6246   58.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2207   27.2843   57.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0804   28.2631   56.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6378   27.9137   54.9636 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3872   29.6005   56.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8493   29.9323   57.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9678   32.9934   56.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2429   33.3162   55.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5505   33.0187   54.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3027   33.5944   53.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4097   34.2163   53.7861 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3691   34.0344   55.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9109   33.5210   51.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9992   32.5441   51.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6176   32.4655   50.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1431   33.3621   49.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0491   34.3377   49.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4312   34.4175   50.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4809   31.4545   56.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5362   33.0902   58.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0181   32.2088   56.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9545   31.7627   60.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7049   29.1709   60.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7926   26.8514   59.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9693   26.2389   56.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2716   30.3668   55.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067   33.9148   57.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7239   32.2841   57.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5807   31.8330   52.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9020   31.6954   49.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8430   33.2998   48.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4640   35.0458   48.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1465   35.1904   51.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  2  0
 19 20  1  0
 14  5  1  0
 20 16  1  0
 14  8  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-7693589843

> <smiles>
O=C(Cn1ccc2ccc(F)cc21)NCc1nc(-c2ccccc2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.73044

> <delta_g>
-15.234

$$$$
MCULE-5001023476
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.8628   32.1621   59.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7477   31.3546   59.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9578   31.7409   58.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5989   29.8766   59.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0317   29.1238   58.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7981   27.7723   58.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809   27.4147   57.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1861   28.5903   56.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7381   28.8445   55.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7749   30.1514   54.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2482   31.1856   55.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2743   32.4297   54.8710 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6987   30.9692   56.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6580   29.6539   57.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1572   33.1134   58.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0205   33.1520   57.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3594   33.0855   57.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7490   33.1623   55.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6030   33.2699   55.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5139   33.2692   55.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7492   33.3678   53.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7767   32.8732   52.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9468   32.9825   51.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0902   33.5870   50.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0648   34.0831   51.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8948   33.9740   53.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7221   31.0564   58.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5920   29.4645   59.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9068   29.7825   60.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9903   27.0945   59.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9922   26.3995   56.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3632   28.0225   54.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4280   30.3599   53.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0720   31.7978   57.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1823   33.5658   57.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6482   33.6754   59.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8710   32.3945   53.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1767   32.5906   50.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2230   33.6724   49.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9682   34.5607   51.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6689   34.3683   53.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
 14  5  1  0
 20 16  1  0
 14  8  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-5001023476

> <smiles>
O=C(Cn1ccc2ccc(F)cc21)NCc1noc(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.60289

> <delta_g>
-14.338

$$$$
MCULE-6360384194
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.2504   31.8248   52.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3218   32.0994   54.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3654   32.7885   54.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5641   33.2247   54.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6457   33.4889   54.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8730   33.9203   54.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0292   34.0986   52.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9529   33.8517   52.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7314   33.3910   52.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1589   34.0159   50.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5599   35.1063   50.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8895   32.9512   49.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1916   33.1049   48.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2787   31.7434   47.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0791   30.9623   47.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2921   31.2628   48.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1192   31.7504   50.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1510   31.7501   54.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0302   30.3348   55.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5453   29.3892   54.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6000   28.1681   55.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1340   28.3739   56.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4213   27.5123   57.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9598   28.0409   58.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2063   29.4021   58.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7263   29.8885   59.8117 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337   30.2821   57.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3921   29.7435   56.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2538   33.0085   55.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5263   33.3547   55.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7139   34.1186   55.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9949   34.4321   52.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027   33.1600   51.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3969   33.6996   47.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1633   33.6109   48.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4885   31.9097   46.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0777   31.1777   48.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5681   32.0475   48.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8025   30.3271   49.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4419   31.9873   51.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8214   30.9546   50.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2696   32.3066   55.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2391   32.0214   54.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1773   29.5748   53.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2862   27.2040   54.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2234   26.4335   57.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1882   27.3766   59.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1357   31.3593   57.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  9  2  0
 28 19  1  0
  9  4  1  0
 28 22  1  0
 17 12  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-6360384194

> <smiles>
O=C(Cn1ccc2ccc(F)cc21)Nc1cccc(C(=O)N2CCOCC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.70825

> <delta_g>
-11.093

$$$$
MCULE-3982440162
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   18.8736   30.2313   55.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2242   29.5625   54.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114   28.2006   54.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4085   27.5243   55.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0071   28.1740   56.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744   27.4430   57.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9824   28.0382   58.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2396   29.4061   58.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8405   30.0697   59.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8653   30.1594   57.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2672   29.5542   56.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3518   27.3871   53.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7418   26.1597   53.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1205   25.4015   52.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1241   25.8884   51.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6994   27.0546   50.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2964   27.7649   51.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4280   32.0160   54.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1214   31.6737   54.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1821   32.4573   54.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7727   33.3329   54.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9426   33.5579   52.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6373   33.6326   52.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2128   33.3693   53.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1996   33.1641   54.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3555   33.2829   53.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4090   34.1508   50.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9972   33.7321   51.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8887   30.1081   53.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1808   26.3603   57.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580   27.4250   59.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4289   29.6152   60.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324   29.9375   59.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6009   31.1432   59.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0382   31.2457   57.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541   25.7908   54.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6404   24.4415   52.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6311   25.2923   50.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7754   28.7154   51.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1749   31.3281   54.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5855   34.0859   54.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1560   33.5506   53.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5236   34.7810   50.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1596   34.7190   49.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1179   33.2556   49.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5330   32.7799   51.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6819   34.5232   51.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 22  1  0
 22 23  2  0
 23 24  1  0
 24 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 11  1  1  0
 17 12  1  0
 11  5  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-3982440162

> <smiles>
CCc1nc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)no1

> <IC50[nM]>


> <minimizedAffinity>
-11.52765

> <delta_g>
-11.984

$$$$
MCULE-6138274762
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.0780   30.1892   55.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4918   29.5446   53.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1640   28.2097   54.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3899   27.5236   55.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9858   28.1349   56.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2307   27.3873   57.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8658   27.9307   58.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2783   29.2542   58.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0412   30.0271   57.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3750   29.4872   56.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5406   27.4544   53.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9603   26.2062   53.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4883   25.8727   51.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7948   24.6622   51.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7176   26.8074   50.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504   27.7843   51.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7626   29.0164   50.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6531   31.9626   54.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3524   31.6337   54.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4633   32.4551   55.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0788   33.3434   54.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0498   33.5392   52.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6448   33.3888   52.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3335   33.4412   53.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4761   33.6113   54.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5570   33.6687   53.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2937   34.2377   50.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9430   33.5619   51.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2962   30.0861   53.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9145   26.3340   57.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0379   27.3123   59.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7884   29.6905   59.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   31.0746   57.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8927   25.6014   54.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4873   24.1255   52.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9048   24.9155   50.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4635   24.0226   50.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0238   29.7971   51.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6364   28.7973   50.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9329   29.3672   50.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3301   31.2181   54.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2486   33.6868   55.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3037   33.9732   54.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9569   33.2592   51.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5713   34.9896   50.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0678   34.7284   49.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7725   33.4839   49.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1955   32.5265   50.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8413   34.1389   51.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 22  1  0
 22 23  1  0
 23 24  2  0
 24 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-6138274762

> <smiles>
CCc1cc(CNC(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)on1

> <IC50[nM]>


> <minimizedAffinity>
-10.78747

> <delta_g>
-14.164

$$$$
MCULE-3620501939
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.2033   28.8398   53.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6053   30.1928   53.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1886   30.3276   55.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7417   31.4120   55.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152   31.2207   56.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2112   29.9067   57.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6577   28.8624   57.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1333   29.0703   55.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5268   28.1758   54.9762 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8315   29.9716   59.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3391   31.1760   59.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2405   32.4852   59.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   32.3968   57.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9440   28.1812   51.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258   28.1581   52.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3784   27.4584   53.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6408   26.7034   52.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2025   25.2967   51.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7222   24.7108   50.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8117   23.3434   50.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4104   22.7797   49.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9148   23.6393   48.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8286   25.0007   48.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2330   25.5669   49.6455 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5438   27.4566   57.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2764   26.9806   57.4528 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3597   26.6063   56.8749 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8874   27.3119   58.8572 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4768   30.9770   53.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5784   29.0513   59.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   30.0774   58.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3400   30.9381   60.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0873   31.3460   60.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1790   32.7604   59.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8247   33.2385   59.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113   33.3244   57.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9190   32.2599   57.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0433   27.4743   54.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5922   26.6231   52.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   27.2371   51.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3014   25.3449   51.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8567   24.6585   52.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2259   22.6934   51.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5674   23.2429   47.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4157   25.6470   47.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 24 19  1  0
  9  1  2  0
  8  3  1  0
 13  5  1  0
  2 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END
> <name>
MCULE-3620501939

> <smiles>
O=C(NCCc1cnccn1)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3

> <IC50[nM]>


> <minimizedAffinity>
-10.25462

> <delta_g>
-8.438

$$$$
MCULE-9751691310
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.9059   30.5497   52.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9056   31.1905   51.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8806   29.5054   53.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3040   30.8969   51.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9321   32.0045   52.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8194   33.4650   52.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6702   34.2548   51.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5125   34.3112   50.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4949   33.5875   49.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6374   32.8016   50.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8065   32.7195   51.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5517   32.7403   57.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0039   33.1343   55.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1837   33.7275   55.5113 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1997   33.9099   54.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0200   33.4057   53.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2519   32.9123   54.6001 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6311   28.9699   53.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8083   28.2106   54.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2365   29.1324   56.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3451   30.4411   55.9300 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7655   30.8838   57.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0322   32.1927   57.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4551   32.3990   58.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6093   31.3225   59.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3483   30.0094   59.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9268   29.8232   58.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882   28.7142   57.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5984   27.3447   57.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7695   29.0965   53.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2212   31.1249   50.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9352   30.0225   51.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4721   34.8369   51.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1922   34.9272   49.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3661   33.6348   48.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8237   32.2431   49.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1536   33.2647   57.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4921   33.0083   57.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6721   31.6540   57.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9312   29.8024   53.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2459   28.2604   52.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8523   27.7425   55.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5850   27.4440   54.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9110   33.0424   56.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6680   33.4198   59.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9424   31.5090   60.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4691   29.1595   60.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5985   27.3262   58.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7041   26.8257   57.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5003   26.8391   57.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 16 17  2  0
 17 13  1  0
 11  6  1  0
 28 20  1  0
 27 22  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-9751691310

> <smiles>
Cc1noc(-c2ccccc2OCC(=O)NCCc2nc3ccccc3n2C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.61457

> <delta_g>
-12.589

$$$$
MCULE-3412707357
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.0967   28.1351   54.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503   29.4880   54.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9709   30.1128   55.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2870   29.3995   56.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432   29.9646   57.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1298   29.1755   58.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8584   27.8162   58.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2912   27.2588   57.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9925   28.0234   56.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4280   27.4107   55.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8121   24.5697   51.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4555   25.8036   51.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9513   26.1271   53.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   27.4041   53.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2219   27.7506   51.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6122   26.7781   50.9812 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2727   31.5501   54.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3694   32.3758   54.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5908   31.8556   54.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0115   33.2173   54.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4104   33.5116   54.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3920   33.6572   53.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7356   33.9214   54.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6481   34.0829   53.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1644   33.9715   51.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8295   33.7157   51.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9151   33.5585   52.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0717   30.0568   53.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0516   31.0441   57.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   29.6270   59.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887   27.1803   59.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0743   26.1805   57.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5225   24.0143   52.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9152   24.7921   50.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5079   23.9616   50.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9424   25.4951   54.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   28.7189   51.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2930   31.1021   54.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0104   33.3741   53.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3077   33.8958   54.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3852   34.4459   55.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7271   32.6739   55.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0702   34.0024   55.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8565   34.0883   50.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4993   33.6372   50.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10  1  1  0
 27 22  1  0
  9  4  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-3412707357

> <smiles>
Cn1cc(-c2cc(C(=O)NCCc3cnccn3)c3ccccc3n2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-11.30823

> <delta_g>
-9.011

$$$$
MCULE-8932400416
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.7734   32.7096   54.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2243   32.9316   55.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4603   32.8638   53.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7913   33.2985   52.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6760   33.5560   53.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9774   33.9835   53.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4148   34.1603   52.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5472   33.9089   51.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2342   33.4772   51.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9257   34.0681   49.8787 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2374   33.9859   49.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2952   34.1692   48.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0534   34.3702   47.7027 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2053   34.3102   48.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7459   34.4793   48.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3377   32.2142   54.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8286   31.5671   55.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7490   30.1524   59.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1790   29.4407   58.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0352   28.0551   58.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4724   27.4103   57.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0321   28.1104   56.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5021   27.4220   55.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0689   28.1008   54.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4846   27.2933   53.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1463   29.4830   54.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   30.2010   55.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1559   29.5129   56.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7265   30.1619   57.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9373   32.6344   52.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3487   33.4222   54.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6672   34.1837   54.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4431   34.4977   52.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5412   33.2760   50.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2833   34.5329   49.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5368   35.4077   48.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3301   33.6233   48.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3327   31.5047   53.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7005   33.0829   53.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3738   29.6840   60.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8467   30.0863   59.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4447   31.2092   59.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   27.4673   59.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3756   26.3147   57.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   26.4681   53.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8413   27.9363   52.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2965   26.8833   52.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7820   30.0001   53.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8161   31.2582   57.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8  9  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 28 22  1  0
  9  4  1  0
 14 10  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-8932400416

> <smiles>
Cc1ccc2nc(C)cc(OCC(=O)Nc3cccc(-n4nnnc4C)c3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-11.49224

> <delta_g>
-12.67

$$$$
MCULE-4327682506
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   23.7476   32.5975   57.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9658   33.0273   56.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6230   33.2318   56.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4470   33.3263   54.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6035   33.0343   53.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0139   33.2956   52.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2818   33.8438   52.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1355   34.1222   53.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7183   33.8603   54.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6819   34.1017   50.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9997   34.7289   49.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447   34.7496   48.8101 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9133   34.1242   49.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8878   33.7271   50.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0066   32.8138   57.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4734   31.4111   57.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7695   30.4539   58.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3129   29.1472   58.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5595   28.7841   57.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2404   29.7162   56.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7194   31.0281   56.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4936   29.4057   55.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8443   28.0865   54.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   27.6564   53.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5688   28.7159   52.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2716   30.0730   53.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3563   30.4629   54.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0480   33.6904   55.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6115   32.5965   53.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3409   33.0708   51.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1334   34.5465   53.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3930   34.0753   55.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9864   35.1490   49.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7550   32.8472   58.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1723   33.4930   57.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3640   30.7336   59.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5453   28.3971   59.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2105   27.7459   57.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4966   31.7782   55.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199   28.1517   54.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965   27.3464   55.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0974   26.7184   53.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8294   27.5189   54.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4791   28.7938   51.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7134   28.4208   51.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2246   30.8350   52.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3109   30.0077   53.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3134   30.5915   53.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0767   31.4064   54.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 20 21  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 21 16  1  0
  9  4  1  0
 27 22  1  0
 14 10  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-4327682506

> <smiles>
O=C(NCc1cccc(N2CCCCC2)c1)c1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.49233

> <delta_g>
-17.909

$$$$
MCULE-7700672687
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   22.1355   33.0659   56.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4507   33.1344   56.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4044   33.0300   56.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6777   33.3887   54.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9211   33.8890   54.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1799   34.1381   52.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1969   33.8762   51.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9557   33.3586   52.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7003   33.1138   53.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4770   34.1323   50.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6270   34.4947   49.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3102   34.6361   48.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6103   34.3558   48.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7245   34.0496   49.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7943   32.8960   57.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3120   32.5735   58.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3792   30.6832   53.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9363   30.7573   55.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3113   31.9162   55.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7985   31.6021   57.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7106   30.1797   57.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0449   29.2757   58.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8210   27.9143   57.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1371   27.0539   58.9658 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2791   27.4282   56.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9400   28.3026   55.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1652   29.6758   55.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3825   33.1364   55.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6994   34.0874   54.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1568   34.5405   52.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1822   33.1447   51.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7273   32.7037   53.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5420   34.6436   49.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0313   33.8269   58.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3783   32.0473   58.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7324   33.5053   57.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2019   32.1143   59.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2907   30.5384   53.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5931   31.6177   53.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8300   29.8371   53.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2373   32.9277   55.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4761   29.6393   59.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1154   26.3473   56.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5103   27.9284   54.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
  9  4  1  0
 27 21  1  0
 14 10  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-7700672687

> <smiles>
Cn1cc(CCNC(=O)c2ccc(-n3cnnn3)cc2)c2cc(F)ccc21

> <IC50[nM]>


> <minimizedAffinity>
-11.08879

> <delta_g>
-17.723

$$$$
MCULE-1869929603
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   22.0958   33.2315   56.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4087   33.1881   56.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3528   32.9657   56.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6418   33.3934   54.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8703   33.9197   54.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1358   34.1317   52.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1662   33.8261   51.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277   33.3134   52.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6671   33.1025   53.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4329   34.0374   50.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5977   33.7941   49.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4670   34.1229   48.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1935   34.5940   48.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5882   34.5374   49.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7324   32.8716   57.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2506   32.5110   58.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4509   30.6343   53.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9699   30.7048   55.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3242   31.8627   55.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7785   31.5437   57.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6986   30.1188   57.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0128   29.2104   58.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7816   27.8512   57.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0623   26.9894   58.9797 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2594   27.3707   56.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9483   28.2488   55.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1750   29.6205   55.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3617   33.5230   55.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6350   34.1694   55.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1090   34.5397   52.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1563   33.0755   51.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6905   32.7059   54.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5135   33.3810   50.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5484   34.8476   49.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9511   33.7242   58.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184   31.9827   58.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6566   33.4331   58.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1226   32.0248   59.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3614   30.4863   53.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6774   31.5715   53.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9192   29.7915   53.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2582   32.8760   55.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4343   29.5693   59.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0891   26.2913   56.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5388   27.8783   54.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
  9  4  1  0
 27 21  1  0
 14 10  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-1869929603

> <smiles>
Cn1cc(CCNC(=O)c2ccc(-n3cnnc3)cc2)c2cc(F)ccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.74303

> <delta_g>
-16.352

$$$$
MCULE-8763986119
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.5044   32.4973   57.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6905   33.3651   57.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9848   32.9926   57.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8394   33.0710   55.6132 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9857   33.3140   54.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1110   33.4153   55.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5674   32.6200   55.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7882   31.7516   56.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8519   33.4680   53.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7422   34.2719   52.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6151   34.3814   51.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6056   33.6796   50.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7300   32.8607   51.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8580   32.7474   52.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4592   33.7977   49.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5954   34.4680   48.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8019   33.9477   48.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5212   34.8990   47.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7274   36.0227   47.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5432   35.7647   48.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2142   31.4934   58.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6298   28.1034   55.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695   28.4975   56.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4808   27.5189   57.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0008   27.8852   58.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2259   29.2308   58.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9457   30.2192   57.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4152   29.8484   56.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6619   33.1914   57.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4590   34.4185   57.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8402   33.1980   58.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7791   33.6842   57.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2387   31.9558   57.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9600   33.5006   54.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7875   32.0175   54.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8324   31.4637   55.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3932   30.8626   56.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5404   34.8166   53.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3099   35.0212   50.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9374   32.3046   50.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1784   32.0929   53.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3745   32.7895   48.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5581   34.3913   48.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1218   32.9067   48.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7480   27.4595   55.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3432   29.0063   54.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4026   27.5556   54.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3144   26.4567   57.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2335   27.1142   59.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6282   29.5164   59.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1876   30.6211   55.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 21  1  0
 21  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 13  1  0
 13 14  2  0
  4  7  1  0
  7  8  1  0
 27 28  2  0
 28 23  1  0
  8  1  1  0
 14  9  1  0
 20 16  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-8763986119

> <smiles>
Cc1cccc(OC2CCN(C(=O)c3ccc(Cn4cnnn4)cc3)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.28018

> <delta_g>
-17.511

$$$$
MCULE-8094865010
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   22.0210   33.0858   56.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3480   33.1164   56.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2846   32.9805   56.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6097   33.3679   54.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6538   33.0917   53.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9398   33.3327   52.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1903   33.8478   51.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1515   34.1115   52.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8621   33.8662   54.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5015   34.0997   50.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6857   34.5175   49.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3897   34.6301   48.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6680   34.2754   48.7909 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7488   33.9522   50.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6675   33.0145   57.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2129   32.5892   58.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   27.5864   58.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8884   28.9306   57.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2397   30.0631   58.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9829   31.1560   57.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4539   30.6499   56.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0082   31.2578   55.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5354   30.4546   54.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9930   31.1962   52.7991 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4960   29.0697   54.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   28.4442   55.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4055   29.2560   56.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2797   33.1135   55.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6736   32.6835   53.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1831   33.1178   51.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1354   34.5123   52.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   34.0661   55.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6094   34.7257   49.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8141   34.0053   58.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3124   32.2620   58.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5717   33.2184   57.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9706   32.7115   59.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0025   27.6174   59.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1562   26.9819   58.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9457   27.1374   58.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6561   30.0973   59.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0326   32.3521   55.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1192   28.4607   53.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9018   27.3493   55.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
  9  4  1  0
 27 21  1  0
 14 10  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-8094865010

> <smiles>
Cn1cc(CCNC(=O)c2ccc(-n3cnnn3)cc2)c2cc(Cl)ccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.62231

> <delta_g>
-15.46

$$$$
MCULE-4253636263
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   22.5081   33.3529   57.3910 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3388   32.2742   57.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5509   31.0068   58.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3783   31.3081   59.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5358   32.4689   58.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4052   33.6744   58.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5018   30.0694   59.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2438   29.6141   60.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9593   29.3718   58.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7323   27.9894   58.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2284   27.3941   56.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9505   28.1734   55.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1449   29.5555   55.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6592   30.1507   57.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8608   30.3889   54.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0338   29.7401   53.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524   28.3430   53.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4805   27.5163   54.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0202   33.1156   56.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6767   33.0857   53.6738 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1468   33.2354   54.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3100   33.4363   55.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7519   31.4560   51.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9704   32.3375   51.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6883   32.3658   50.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8252   33.1580   50.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2582   33.9314   51.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5561   33.9147   52.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4115   33.1250   52.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1142   32.0229   57.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7673   32.6411   58.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1572   30.5798   57.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2261   30.2952   58.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7887   31.5926   60.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9977   32.1319   57.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   32.7781   59.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7664   34.4304   57.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8578   34.0383   59.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9512   27.3697   58.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0516   26.3088   56.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307   31.2370   57.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0069   29.6693   54.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0504   30.3296   52.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9429   27.8941   52.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6031   28.4160   53.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2412   33.8565   55.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6228   32.0910   55.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6637   32.9257   53.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5009   31.2744   52.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9060   31.9526   50.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9589   30.4972   50.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3469   31.7540   49.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3776   33.1712   49.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1559   34.5585   50.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9085   34.5317   53.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 20  1  0
 20 21  1  0
 21 22  2  0
 21 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4  5  1  0
  5  6  1  0
 29 24  1  0
  6  1  1  0
 14  9  1  0
 18 12  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 10 39  1  0
 11 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END
> <name>
MCULE-4253636263

> <smiles>
Cc1ccccc1NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.5172

> <delta_g>
-15.595

$$$$
MCULE-5973354610
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   18.7066   28.2243   55.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5751   29.4677   54.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9109   30.5617   55.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7218   31.8911   54.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3541   30.5787   56.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4698   29.3347   57.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1761   28.1451   56.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991   27.0959   57.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8266   27.5943   58.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8958   28.9388   58.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3790   27.0898   54.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3172   27.2198   53.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3534   26.0238   53.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0775   24.8324   49.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6980   23.9128   50.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1159   24.3006   51.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216   25.6132   51.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2987   26.5319   51.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8812   26.1410   49.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5729   23.2241   47.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6230   24.5845   48.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3101   29.7814   59.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0282   31.0135   58.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3795   32.2573   58.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0411   33.3940   58.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3531   33.2991   57.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043   32.0671   57.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3455   30.9285   58.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6106   32.6727   55.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5972   32.1146   53.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8188   31.8616   53.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8676   26.1950   54.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7766   27.3064   52.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7308   28.1131   53.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4576   26.2934   53.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8897   25.1702   53.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8596   22.8790   49.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6021   23.5667   52.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1371   27.5670   51.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3921   26.8724   49.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   22.5746   48.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6679   23.0556   47.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4630   22.9895   47.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4207   30.0883   59.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0016   29.2069   59.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3423   32.3371   59.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5263   34.3661   58.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8746   34.1965   57.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0388   31.9920   57.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8627   29.9577   58.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 13 12  1  0
 12 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7  1  1  0
 28 23  1  0
 10  6  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-5973354610

> <smiles>
COc1ccc(CCNc2nc(C)nc3c2nnn3Cc2ccccc2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58734

> <delta_g>
-16.012

$$$$
MCULE-6562139877
     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   19.1394   30.6145   55.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7318   29.4906   54.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7162   28.2978   55.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1396   28.2975   56.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2691   27.3099   57.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   27.8688   58.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8627   29.1951   58.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5288   29.5082   57.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5588   30.7028   56.4119 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2789   27.1366   54.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4757   27.3123   53.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4690   26.1544   53.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3153   25.7080   51.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3024   26.5413   51.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1461   26.1561   49.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054   24.6795   49.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8105   23.8250   50.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493   24.2845   51.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0894   31.8959   54.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3127   33.1424   54.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3910   32.1774   53.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3455   30.0894   59.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3142   31.0985   58.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6377   30.7452   58.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5265   31.6991   57.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1048   33.0130   57.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7927   33.3739   58.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9121   32.4195   58.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6517   32.7863   58.8439 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5114   26.2005   54.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9208   28.2592   53.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1546   27.3217   52.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119   25.2978   53.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4873   26.5322   53.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361   26.4090   51.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6306   27.5900   51.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393   26.7576   49.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1006   26.3468   49.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7971   24.4967   49.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8420   24.4111   48.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4726   22.7783   50.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7905   23.9260   49.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   24.1317   52.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7471   23.6945   52.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8961   32.7289   55.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2891   31.7934   53.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1895   33.0134   55.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3567   32.9351   54.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0577   34.1758   54.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1413   32.6097   52.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9271   31.2215   53.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895   30.6206   59.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8685   29.4896   60.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9774   29.7107   58.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5621   31.4130   57.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   33.7623   57.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4542   34.4083   57.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 19  1  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
 18 13  1  0
  8  4  1  0
 28 23  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END
> <name>
MCULE-6562139877

> <smiles>
CCCc1nc(NCCN2CCCCC2)c2nnn(Cc3ccccc3F)c2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.3561

> <delta_g>
-19.92

$$$$
MCULE-6425780175
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   18.8832   29.9665   52.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2428   29.9640   53.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9327   28.8708   54.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2563   27.8109   54.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8754   27.7868   53.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1956   26.8353   52.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0796   27.2803   51.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6710   28.5073   51.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1606   28.8190   52.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401   28.8764   56.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3173   27.6983   57.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7060   27.7152   58.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1131   28.9091   59.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   30.1003   58.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5918   31.3782   58.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7462   30.0730   56.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2132   31.1141   51.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3910   31.8990   52.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5892   31.3961   51.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3470   33.4910   53.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2942   32.5920   52.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7351   32.3682   51.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2449   33.0633   50.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3007   33.9620   50.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8434   34.1672   51.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2940   33.4329   55.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9709   33.7948   54.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8855   34.6952   49.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2191   34.0081   48.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7981   30.8310   54.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0068   26.9678   55.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9916   26.7556   56.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6914   26.7855   58.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4276   28.9143   60.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561   31.2807   59.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6246   31.5868   58.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9377   32.2042   58.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7686   31.0014   56.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3467   31.7909   51.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4434   30.6580   50.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5253   31.8375   53.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3745   31.2637   50.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   30.4343   51.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8975   32.0531   53.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8091   32.8981   49.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6769   34.8743   52.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8893   33.7512   56.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3110   33.9258   55.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1580   32.3417   55.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6872   33.0440   48.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3062   33.8320   47.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9221   34.6165   47.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 19  1  0
 19 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 22 23  2  0
 23 24  1  0
 24 28  1  0
 28 29  1  0
 24 25  2  0
 25 20  1  0
  9  1  1  0
 16 10  1  0
  9  5  1  0
  2 30  1  0
  4 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-6425780175

> <smiles>
COc1cc(CNCc2cc(-c3cccc(C)c3)cn3nnnc23)cc(OC)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.64037

> <delta_g>
-17.916

$$$$
MCULE-1256640220
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.1556   32.2287   53.8704 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2796   31.8749   54.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6545   30.8350   54.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0376   30.8996   53.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4844   33.8999   51.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5404   33.8525   52.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5542   34.1878   53.6454 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1736   33.9874   54.9545 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9388   33.5362   54.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532   33.1559   55.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8293   32.7318   55.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4306   32.6828   54.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2627   33.0141   53.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4878   33.4337   53.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3421   29.5617   54.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1620   28.4143   53.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9157   29.1938   55.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9451   27.8915   56.1841 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5109   27.5432   57.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0573   28.4464   58.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9919   29.7694   57.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4294   30.1410   56.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5932   30.8332   58.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0865   32.0766   58.4877 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9454   30.9594   58.6315 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3410   30.6005   60.0609 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7858   31.4484   55.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6719   32.6233   55.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7005   30.9794   53.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7756   30.1749   53.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1673   30.6988   52.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6799   34.5809   51.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4461   34.2626   51.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2856   32.8915   51.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3603   33.2059   57.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1184   32.4210   56.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0192   27.5048   54.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783   28.5763   53.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0529   28.2978   53.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5363   26.4770   57.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5190   28.1368   59.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  1  1  0
  1  2  1  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 22  2  0
  3  4  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 14  9  1  0
  4  1  1  0
 22 17  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
M  END
> <name>
MCULE-1256640220

> <smiles>
Cc1nnc2ccc(N3CC(N(C)c4nccc(C(F)(F)F)n4)C3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.47077

> <delta_g>
-11.042

$$$$
MCULE-5517407278
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   20.7355   32.9029   54.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8184   31.7734   55.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2749   32.0963   56.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5082   32.6306   56.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2654   31.1208   57.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6539   31.5063   58.9986 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6661   30.5685   59.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3239   29.2866   59.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9130   28.9201   58.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   27.6157   58.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0673   27.1321   57.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9984   28.0126   56.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3693   29.3384   56.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8490   29.8044   57.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4080   32.6371   53.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3587   33.6953   51.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0874   33.2027   52.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6735   33.1322   53.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5242   33.5650   54.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7689   34.0463   54.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2021   34.1211   52.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1497   33.7182   50.2276 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7929   33.7769   50.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2917   32.7890   49.5761 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4174   34.9499   49.7784 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3935   33.9089   54.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7449   31.9409   55.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8787   30.7517   54.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8806   33.5312   56.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441   32.0527   56.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9883   30.8812   60.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5697   26.9057   59.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6298   27.6628   55.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2925   30.0230   55.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4190   32.8735   51.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2192   33.5268   55.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4460   34.3885   54.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 16  1  0
 16 17  2  0
 17 18  1  0
 18 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3  4  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4  1  1  0
 14  5  1  0
 14  9  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
M  END
> <name>
MCULE-5517407278

> <smiles>
FC(F)(F)c1cc(OC2CN(c3ncnc4cnccc34)C2)ccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.71842

> <delta_g>
-12.274

$$$$
MCULE-7933691815
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.2883   32.1381   57.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5414   32.9888   57.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5819   32.8331   56.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9824   33.2171   55.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6486   32.6969   55.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2201   31.6295   56.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8759   33.4056   54.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2122   33.7560   54.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1237   33.9459   53.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6749   33.7577   52.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5391   33.9285   51.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1098   33.7382   50.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7929   33.3704   49.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9177   33.1969   50.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3334   33.3842   52.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4525   33.2081   53.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3411   31.0221   58.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1663   28.5078   56.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2830   27.3752   57.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7683   27.5658   58.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1156   28.7683   58.7968 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9614   29.8111   57.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5012   29.7402   56.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6124   28.3563   53.9002 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6231   28.3683   54.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8024   29.4028   54.4910 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8949   27.2350   54.6323 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3921   32.7548   57.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2451   34.0464   57.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9949   32.6449   58.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4445   33.4819   56.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9185   31.7870   56.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9253   33.5252   55.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6809   32.2422   54.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1857   31.3288   55.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9094   30.7775   56.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5494   33.8873   55.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5829   34.2197   51.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8093   33.8785   49.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4418   33.2168   48.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8756   32.9054   50.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   26.3783   56.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8779   26.6877   58.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4  5  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
  6  1  1  0
 16  7  1  0
 15 10  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 20 43  1  0
M  END
> <name>
MCULE-7933691815

> <smiles>
FC(F)(F)c1ccnc(OC2CCN(c3cnc4ccccc4n3)CC2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.42807

> <delta_g>
-11.07

$$$$
MCULE-4129683950
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.2391   33.0955   57.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3508   33.9437   58.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3128   33.6418   59.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5582   32.6330   58.6290 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1179   32.3036   57.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5953   31.2449   56.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0528   31.6148   55.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5606   30.6432   54.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6028   29.3012   54.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1121   28.8986   56.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1114   27.5855   56.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938   27.1917   57.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0917   28.0600   58.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   29.4161   58.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6096   29.8784   57.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9392   33.1564   54.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7739   33.2014   54.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1278   33.0957   56.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5326   32.9914   56.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0308   33.0226   54.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0861   33.2397   52.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3489   33.9802   52.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3867   34.3721   50.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1672   32.1704   50.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3482   33.5132   49.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2522   33.9746   49.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1227   34.7114   58.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1164   34.1438   60.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0170   32.6753   55.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1400   30.9297   53.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2206   28.5387   54.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5894   26.1166   57.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4712   27.6913   59.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4881   30.1363   58.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7568   33.3017   54.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1508   32.8951   56.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2115   33.7669   52.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1669   32.2092   52.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2134   33.3307   52.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3658   34.9229   52.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7009   35.4232   50.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3794   34.2255   50.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3980   31.8118   50.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7995   31.5135   49.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 26  2  0
 25 23  1  0
 23 22  1  0
 22 21  1  0
 21 16  1  0
 16 17  1  0
 17 18  2  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  5  1  1  0
 15  6  1  0
 15 10  1  0
  2 27  1  0
  3 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
M  END
> <name>
MCULE-4129683950

> <smiles>
NC(=O)CCCn1cc(-n2ccnc2-c2cccc3ncccc23)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.5582

> <delta_g>
-14.881

$$$$
MCULE-8153021706
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.2730   33.1064   57.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276   33.9358   58.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4141   33.6283   59.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6348   32.6332   58.5760 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1546   32.3181   57.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040   31.2740   56.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0716   31.6623   55.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5633   30.7123   54.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5743   29.3655   54.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0805   28.9558   56.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0951   27.6115   56.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5614   27.1491   57.5762 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0321   28.0730   58.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0705   29.4314   58.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5942   29.9064   56.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9717   33.1769   53.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7936   33.2450   54.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1205   33.1090   55.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5256   32.9692   55.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0464   33.0096   54.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1382   33.2678   52.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4647   33.9292   52.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9111   33.5783   50.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2759   34.3626   48.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1271   33.7248   49.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1992   34.3899   49.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5438   35.5179   49.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2109   34.6944   58.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   34.1173   60.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0564   32.7266   55.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1543   31.0240   53.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1829   28.6147   54.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6979   26.8750   55.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4082   27.7300   59.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4700   30.1347   58.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7871   33.3811   54.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1256   32.8411   56.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3127   33.8628   52.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1353   32.2475   52.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2381   33.5943   52.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3208   35.0188   52.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7073   32.5120   50.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9839   33.8102   50.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4992   34.9445   48.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8780   35.0338   47.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8009   33.5962   47.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9304   32.7551   49.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 23  1  0
 23 22  1  0
 22 21  1  0
 21 16  1  0
 16 17  1  0
 17 18  2  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  5  1  1  0
 15  6  1  0
 15 10  1  0
  2 28  1  0
  3 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 19 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END
> <name>
MCULE-8153021706

> <smiles>
CNC(=O)CCCn1cc(-n2ccnc2-c2cccc3cnccc23)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.33862

> <delta_g>
-12.677

$$$$
MCULE-9517136485
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.2206   31.8233   57.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8775   32.2567   58.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7216   33.2940   58.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5293   33.5702   57.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1573   32.7511   56.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6299   32.8994   55.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8326   32.5121   54.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3416   32.6306   53.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6382   33.1208   52.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1823   33.2530   51.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4753   33.7402   51.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2285   34.0961   52.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6832   33.9615   53.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4484   34.3206   54.8076 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3929   33.4777   53.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8916   33.3607   55.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808   29.4865   54.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7079   28.2706   55.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3278   28.2260   56.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8333   29.3924   57.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7341   30.6165   56.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0927   30.6573   55.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8988   29.5336   53.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5146   29.9452   53.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7199   30.4869   53.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8007   31.6736   53.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0840   31.8486   59.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7434   33.8291   59.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8192   32.1195   54.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7269   32.3399   52.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5811   32.9690   50.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8956   33.8420   50.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2506   34.4825   52.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3167   27.3465   55.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4197   27.2673   57.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3122   29.3489   58.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9901   31.6175   54.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5389   28.5223   53.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6451   29.9021   52.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517   28.9490   52.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6688   30.5330   53.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 26  2  0
 25 23  1  0
 23 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 21 22  2  0
 22 17  1  0
  5  1  1  0
 16  6  1  0
 15  9  1  0
  2 27  1  0
  3 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-9517136485

> <smiles>
NC(=O)Cc1cccc(-n2ccnc2-c2ccc3cccc(F)c3n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.05263

> <delta_g>
-13.388

$$$$
MCULE-9632997917
     RDKit          3D

 35 38  0  0  0  0  0  0  0  0999 V2000
   21.3624   32.8110   55.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9157   33.3418   54.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6328   32.8842   54.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911   32.0677   55.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3319   32.0587   55.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3885   31.3230   57.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8422   31.9961   58.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9340   31.3427   59.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5566   30.0079   59.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0795   29.3144   58.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6902   27.9736   58.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2224   27.2384   57.6259 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1347   27.8766   56.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4961   29.2007   56.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9838   29.9618   57.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7351   32.9034   55.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7745   33.9405   51.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5596   33.7904   52.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4415   33.3053   53.5398 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6684   33.3717   54.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9158   33.8228   55.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780   34.1120   53.9095 N   0  0  0  0  0  2  0  0  0  0  0  0
   21.4710   33.9953   53.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9681   33.1382   53.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1293   33.0555   58.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3040   31.8805   60.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6322   29.4916   60.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7705   27.4779   59.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7531   27.3129   55.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4027   29.6568   55.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0574   31.9084   56.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7541   33.6372   56.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6648   34.5623   51.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9242   32.9495   51.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8956   34.4222   51.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
  5  1  1  0
 15  6  1  0
 15 10  1  0
  2 23  1  0
  3 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 16 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-9632997917

> <smiles>
Cc1nc(Cn2ccnc2-c2cccc3cnccc23)n[n-]1

> <IC50[nM]>


> <minimizedAffinity>
-10.35565

> <delta_g>
-13.242

$$$$
MCULE-6210950843
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   23.6288   33.5476   53.9323 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3785   33.5579   52.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5990   33.8626   52.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5259   34.0256   53.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9157   33.8323   54.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9128   34.0060   50.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0400   33.8303   50.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8241   34.3466   49.8463 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8827   34.4046   48.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6297   35.0144   47.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6313   36.3100   47.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4420   36.8305   46.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2699   36.1611   46.8367 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2863   34.9160   47.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4227   34.3090   47.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6970   33.2950   55.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2655   33.1366   54.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6629   31.3053   52.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7361   31.7687   54.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5392   31.4889   55.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8206   30.1251   54.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2074   29.3342   56.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0124   27.9802   56.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277   27.4397   57.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0188   28.2541   58.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2014   29.6192   58.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7943   30.1443   57.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8690   31.5700   56.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4235   33.3673   52.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9346   34.5682   50.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7472   35.0147   48.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9806   33.3802   48.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5565   36.9044   47.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4545   37.8491   46.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3429   34.3507   47.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3762   33.2920   48.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7298   34.1386   55.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9897   32.3584   55.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2241   33.6015   53.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6345   33.6095   55.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4913   30.2189   52.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8340   31.8140   52.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6083   31.5337   52.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8508   32.2735   54.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299   30.2590   54.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1045   29.6336   54.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5417   27.3464   55.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2902   26.3660   57.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3412   27.8135   59.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6577   30.2626   59.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1300   32.1883   57.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8457   32.0334   56.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3  4  1  0
  4  5  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  1  1  0
 28 20  1  0
 15 10  1  0
 27 22  1  0
  2 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 28 51  1  0
 28 52  1  0
M  END
> <name>
MCULE-6210950843

> <smiles>
CN(CCn1cc(C(=O)NCc2ccncc2)nn1)C1Cc2ccccc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.1533

> <delta_g>
-19.373

$$$$
MCULE-2420185991
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.8871   31.3269   58.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2205   32.0870   57.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8077   33.4845   56.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2516   33.4097   56.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0099   32.3872   57.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2547   31.9368   58.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6093   33.5171   55.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6536   33.3479   54.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0095   33.4464   52.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3282   33.7181   52.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2516   33.8628   53.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8839   33.7579   54.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7639   33.8065   51.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4371   34.9991   50.4947 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1192   33.6963   50.9254 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2347   32.8427   50.2658 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9747   31.2546   59.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4090   29.9374   59.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8232   28.4464   53.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3686   28.5692   54.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6613   29.7087   55.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1376   29.2751   56.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5500   30.0768   57.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9482   29.3850   58.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9916   27.9144   58.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5676   27.2061   57.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1150   27.8893   56.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6561   27.4436   55.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0571   30.2973   57.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3707   31.5165   56.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1505   32.1944   57.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3030   33.9832   55.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6553   34.0544   57.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1728   31.5179   56.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9707   32.8229   57.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8545   31.1817   59.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0846   32.8153   59.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6099   33.1349   54.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2533   33.3102   52.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1655   31.9930   59.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5642   31.4727   60.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7513   28.2051   53.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591   29.3976   52.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3536   27.6452   52.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5372   30.7511   54.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3525   27.4276   59.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5715   26.1065   57.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 10 11  1  0
 11 12  2  0
  4  5  1  0
  5  6  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 20  1  0
 27 22  1  0
  6  1  1  0
 12  7  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 25 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-2420185991

> <smiles>
Cc1cn2nc(OCC3CCN(c4ccc(C(F)(F)F)nn4)CC3)ccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.54563

> <delta_g>
-14.85

$$$$
MCULE-6857872564
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   20.8182   32.9654   54.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6087   32.6303   56.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3655   32.1442   56.7718 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8578   31.8761   55.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3599   31.1564   57.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990   31.5119   59.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7560   30.5739   59.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3209   29.3182   59.8204 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9095   28.9653   58.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4687   27.6605   58.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388   27.2092   57.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0574   28.0812   56.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588   27.6594   54.8735 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4884   29.3898   56.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9094   29.8524   57.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4534   32.6903   53.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3256   33.7943   51.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0640   33.3042   52.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7155   33.1780   53.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6191   33.5572   54.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8522   34.0427   54.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2271   34.1639   52.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2980   32.8443   49.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7636   33.9494   50.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6859   35.0096   49.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5166   33.9907   54.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861   31.8627   56.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2222   33.3831   56.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0692   30.8646   55.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7814   31.9007   55.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1129   30.8622   60.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4585   26.9649   59.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6900   26.1740   57.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5033   30.0717   55.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3579   33.0228   51.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3633   33.4745   55.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5678   34.3473   54.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3655   31.9508   50.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6307   32.9103   48.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 24 17  1  0
 17 18  2  0
 18 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  3  4  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  4  1  1  0
 15  5  1  0
 15  9  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 23 38  1  0
 23 39  1  0
M  END
> <name>
MCULE-6857872564

> <smiles>
NC(=O)c1cc(OC2CN(c3ncnc4ccc(F)cc34)C2)ccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.99166

> <delta_g>
-14.242

$$$$
MCULE-4029312481
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   22.3338   30.9695   58.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2067   31.2261   58.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8297   32.3649   59.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2022   32.0426   57.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4653   33.1411   56.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8524   33.6406   52.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7463   33.7420   53.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3052   33.5730   55.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9589   33.3027   55.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0653   33.1909   54.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5078   33.3581   53.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9146   34.4770   47.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3022   34.1779   49.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4904   34.1343   50.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2992   33.8106   51.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5848   33.6777   50.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5879   33.8975   49.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4797   29.9554   59.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038   29.2432   58.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8250   27.8709   58.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1149   27.0657   58.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3343   27.4907   56.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1743   28.7098   56.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7330   28.8828   54.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6464   30.1936   54.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0003   31.2856   55.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4457   31.0849   56.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5183   29.7821   56.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5621   29.9969   57.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9754   31.6127   56.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6289   32.5129   58.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6039   34.0957   57.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4066   32.8475   56.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8074   33.9570   53.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0219   33.6532   55.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0055   32.9695   54.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7923   33.2668   52.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0438   35.1490   47.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7509   34.9661   47.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6535   33.5440   47.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4065   34.3203   50.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4861   33.4206   51.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1983   29.2975   59.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6636   30.2522   59.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4598   28.0240   54.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980   30.3746   53.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9252   32.3086   54.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7255   31.9290   57.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9 10  1  0
 10 11  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 11  6  1  0
 28 19  1  0
 28 23  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-4029312481

> <smiles>
Cn1cc(-c2ccc(CCNC(=O)Cn3c(=O)oc4ccccc43)cc2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.75035

> <delta_g>
-16.955

$$$$
MCULE-6370621166
     RDKit          3D

 35 38  0  0  0  0  0  0  0  0999 V2000
   22.7080   32.9699   58.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7720   32.7885   57.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0209   32.9445   56.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0219   32.7311   55.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3073   32.8960   53.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5878   33.2816   53.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8864   33.4493   52.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1642   33.8362   51.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1583   34.0608   52.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8773   33.8986   54.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5975   33.5089   54.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3000   33.3405   55.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3724   32.4650   58.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2484   31.0947   58.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6586   30.7688   59.8513 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5435   29.4530   59.9773 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0735   28.9515   58.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7923   27.6340   58.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   27.4058   57.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1315   28.4664   56.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4084   29.7878   56.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8808   29.9891   57.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0118   32.4336   55.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5173   32.7211   53.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1049   33.2739   51.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3855   33.9636   50.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1653   34.3661   52.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6671   34.0780   54.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0821   33.5220   56.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1095   33.1366   58.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6943   32.6016   57.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9388   26.7983   59.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0960   26.3787   56.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7573   28.2588   55.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2617   30.6260   55.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 22 14  1  0
 12  3  1  0
 22 17  1  0
 11  6  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  END
> <name>
MCULE-6370621166

> <smiles>
O=C(Cn1nnc2ccccc21)c1ccc2ccccc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.45049

> <delta_g>
-11.173

$$$$
MCULE-8019410247
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.7343   32.5161   56.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9018   29.3475   55.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2109   28.4796   56.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9657   28.9263   57.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4419   30.2351   57.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1904   31.1038   56.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4146   30.6505   55.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8220   25.9913   52.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1993   27.3521   53.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9138   28.5788   52.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4443   29.5454   53.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2890   31.0179   53.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0925   28.8636   54.5132 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8722   27.5194   54.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6530   32.7899   55.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0684   33.2043   54.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0389   32.8322   55.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4121   32.4192   57.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9413   33.3450   54.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6006   33.2162   53.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6648   33.7941   52.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5906   34.2501   53.7495 N   0  0  0  0  0  2  0  0  0  0  0  0
   25.1619   33.9282   54.9802 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   33.9140   51.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7435   34.0965   50.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2044   34.1545   49.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5656   34.0051   49.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9339   33.8581   50.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8899   33.2179   56.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2951   32.6371   57.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8551   27.4390   56.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1848   28.2441   58.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0191   30.5884   58.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2078   31.3290   54.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6449   25.3527   53.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9049   26.0453   52.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6359   25.5653   52.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3792   28.7376   51.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2422   31.4615   54.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1481   31.4356   52.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3617   31.2472   52.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1846   33.8308   54.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8091   33.7802   53.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7703   32.3147   53.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6980   32.7620   53.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6847   34.1813   50.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  1  0
 22 23  1  0
  6  7  2  0
 13 14  1  0
 14  9  2  0
  7  2  1  0
 23 19  2  0
 28 24  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 25 46  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-8019410247

> <smiles>
Cc1cc(C)n(-c2cccc(CN(C)C(=O)c3cc(-n4cnnn4)[n-]n3)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.58272

> <delta_g>
-12.951

$$$$
MCULE-4316099270
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.7806   32.2102   55.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3876   29.7153   56.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9692   28.4402   55.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3853   28.2653   54.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2047   29.3587   53.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6275   30.6263   54.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2532   30.8311   55.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952   27.3933   58.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0264   28.8521   58.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3921   29.3688   59.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5186   30.7105   59.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2182   31.0277   58.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8795   29.8407   57.6607 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7827   32.6954   54.8940 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0450   33.0310   55.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4024   33.0139   56.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9879   33.3815   54.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3691   33.7892   54.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1658   34.0842   53.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704   33.9919   52.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3056   34.2536   50.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3583   33.9958   50.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1544   33.5931   50.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3606   33.5888   51.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5167   33.2673   52.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9367   32.9158   55.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2619   32.1340   56.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1039   27.5744   56.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0681   27.2635   54.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7284   29.2260   52.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4690   31.4849   53.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8467   26.8541   59.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9764   27.2039   57.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7655   27.0430   57.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8201   31.4383   60.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2425   32.0270   57.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5453   32.7903   53.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7498   33.8534   55.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2060   34.3976   53.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5380   34.1019   48.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4854   32.9274   52.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 13  9  1  0
  7  2  1  0
 25 17  2  0
 24 20  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-4316099270

> <smiles>
Cc1nccn1-c1ccccc1CNC(=O)c1ccn2ncnc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.6047

> <delta_g>
-11.589

$$$$
MCULE-8767874980
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   17.7055   27.9143   53.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6177   29.2322   52.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0983   30.2884   53.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6735   30.0704   54.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1194   31.1203   55.6006 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6812   30.8873   56.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8127   29.6083   57.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3479   28.5263   56.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7644   28.7427   55.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2812   27.6769   54.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0173   24.9900   51.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3284   25.8845   52.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8483   25.6585   53.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1995   26.9057   52.4689 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1744   32.0530   57.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5335   32.5889   58.6010 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2915   33.6368   59.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4163   33.7693   58.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3429   32.7620   57.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3349   32.5626   56.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9768   33.2394   54.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1623   33.4901   54.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4715   33.8455   54.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2995   33.9995   53.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5285   33.7345   52.4008 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1016   33.7970   51.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2398   33.4270   52.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1672   29.4427   51.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0171   31.3176   53.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2766   29.4542   58.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4389   27.5049   56.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3593   26.6459   54.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6765   24.0101   51.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2260   25.4489   51.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9226   24.8588   51.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5146   26.9322   51.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0341   34.2829   59.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2106   34.5229   58.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2944   32.9706   56.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3856   31.4810   56.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2734   32.5921   54.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5358   34.2178   55.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7738   33.9801   55.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1923   33.9160   51.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8721   32.8685   50.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6774   34.6542   50.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4249   33.1783   52.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
 19 15  1  0
 27 22  2  0
  2 28  1  0
  3 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-8767874980

> <smiles>
CC(=O)Nc1ccc2nc(-c3nccn3CCc3cnn(C)c3)ccc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.32264

> <delta_g>
-16.824

$$$$
MCULE-9598844552
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.2334   32.9205   55.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2199   32.9848   56.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6014   33.1055   56.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3777   32.9283   57.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1225   33.4474   54.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5424   33.1061   53.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3846   33.6005   52.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4345   34.2156   53.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2912   34.1119   54.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2611   33.5317   51.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3979   33.7112   50.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2919   33.6468   49.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0564   33.4038   48.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9237   33.2243   49.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0204   33.2870   50.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7278   32.8660   57.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2982   32.3290   57.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2543   30.9723   58.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   30.5900   59.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4618   29.2976   59.8540 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9889   28.8236   58.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6531   27.5136   58.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1843   27.2794   56.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0522   28.3290   56.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3817   29.6435   56.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8489   29.8552   57.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2251   32.8548   55.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3065   33.8253   54.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4234   32.0328   54.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6035   32.5544   53.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3751   33.9032   51.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1854   33.7882   48.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9749   33.3536   47.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9494   33.0324   48.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1236   33.1444   51.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3862   32.1806   58.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7285   33.8714   58.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   32.9739   58.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8907   32.3286   56.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9857   31.2795   60.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7562   26.6849   58.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9171   26.2570   56.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6818   28.1188   55.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2782   30.4727   55.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 26 18  1  0
  9  5  1  0
 26 21  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-9598844552

> <smiles>
CN(CCn1cnc2ccccc21)C(=O)c1cn(-c2ccccc2)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.60785

> <delta_g>
-10.166

$$$$
MCULE-7015182308
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   17.8708   30.0397   53.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6883   31.0781   53.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5319   31.1587   54.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1367   30.2540   55.1301 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1471   29.4661   54.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5421   30.1219   56.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8639   31.2454   57.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2409   31.0883   58.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2857   29.8185   59.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6463   29.6766   60.4483 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9557   28.6990   58.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5805   28.8539   57.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3016   27.7367   56.4006 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7033   32.0350   54.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0760   32.7507   55.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1959   33.5759   55.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9607   33.6774   54.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6347   32.9483   52.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5001   32.1223   52.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4196   33.0239   51.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9375   32.5769   50.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1873   32.4637   49.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0845   33.5522   50.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6831   33.6238   51.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3662   34.1761   52.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125   29.5390   52.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4658   30.2036   52.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7671   30.5981   52.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313   31.7348   51.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8193   32.2513   56.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5014   31.9686   59.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9897   27.6980   58.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4853   32.6619   56.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4809   34.1507   56.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8359   34.3436   54.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2275   31.5278   52.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4367   31.6015   50.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1960   33.2640   50.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6525   31.4736   49.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9892   32.5756   48.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1452   33.2797   50.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9732   34.5119   49.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3279   28.6660   53.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2798   29.2655   51.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2534   29.2479   52.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6994   30.8626   52.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  2  0
 28 26  1  0
 26  1  1  0
  1  2  1  0
  2  3  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 18 19  2  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  4  5  1  0
  5  1  2  0
 19 14  1  0
 12  6  1  0
 24 20  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-7015182308

> <smiles>
NC(=O)Cc1nc(-c2cccc(N3CCCC3=O)c2)n(-c2ccc(F)cc2F)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.731

> <delta_g>
-12.43

$$$$
MCULE-7261308163
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   22.1905   32.8089   54.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7263   32.8630   54.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0099   31.9630   55.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   32.2803   57.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5926   33.1298   57.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6887   32.7320   56.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3429   31.1510   58.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6976   31.3506   59.3959 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6521   30.2997   60.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2802   29.0644   59.8828 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9177   28.8844   58.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5124   27.6157   58.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1123   27.3429   56.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1287   28.3752   56.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7046   28.1413   54.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217   29.6227   56.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9153   29.8871   57.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7745   32.9722   52.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6547   33.4136   51.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8545   34.0326   51.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1676   34.2346   53.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2765   33.8248   54.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0550   33.1850   53.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5554   32.4447   52.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7011   30.2187   51.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6354   31.2834   51.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   33.9016   54.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4743   32.4980   53.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9237   32.0981   55.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3156   30.9249   55.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3078   34.1772   57.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   32.9948   58.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5444   33.4141   56.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9886   31.6935   56.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9485   30.4680   61.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068   26.8060   58.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7915   26.3322   56.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7414   27.6101   54.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5967   29.1075   54.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4642   27.5346   54.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3921   33.2681   50.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5487   34.3590   51.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1170   34.7173   53.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5394   34.0090   55.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7207   30.2410   53.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6776   30.4140   51.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0277   29.2292   51.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6672   30.9021   51.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3434   31.5427   50.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 24  1  0
 24 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4  5  1  0
  5  6  1  0
 23 18  1  0
  6  1  1  0
 17  7  1  0
 17 11  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-7261308163

> <smiles>
CCOc1ccccc1N1CCN(c2ncnc3ccc(C)nc23)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.13459

> <delta_g>
-16.875

$$$$
MCULE-7651042122
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.7076   29.7562   54.9241 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6558   29.1851   54.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6184   29.8723   53.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5403   30.8783   53.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2060   30.8132   54.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5930   30.6231   59.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0743   29.6337   58.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0514   28.2776   58.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5642   27.3901   57.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1129   27.8774   56.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1613   29.2505   56.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6384   30.1221   57.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2945   31.7157   54.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   32.2389   55.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4262   33.1106   56.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3665   33.4707   55.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2899   32.9750   53.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2332   32.0994   53.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2370   33.3405   52.8602 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9847   33.1725   51.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0505   34.0116   50.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2220   33.9188   51.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5565   33.7694   53.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1493   33.9566   54.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6131   29.6174   52.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5302   30.6733   52.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2633   30.2382   52.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307   31.8479   51.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3987   30.2525   60.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6759   30.7543   59.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0850   31.5884   59.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4117   27.9130   59.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5355   26.3110   57.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7256   27.1918   55.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6472   31.9628   56.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5069   33.5182   57.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   34.1573   55.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1385   31.7049   52.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0802   32.1157   51.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9671   33.4783   51.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3127   33.5997   49.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7288   35.0467   50.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8497   33.0450   51.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8939   34.7880   51.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1181   29.6165   51.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1418   28.6439   52.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4796   30.9065   52.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0937   29.2425   52.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  3  4  1  0
  4  5  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 17 18  2  0
 11 12  2  0
 12  7  1  0
  5  1  1  0
 18 13  1  0
 23 19  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-7651042122

> <smiles>
Cc1cccc(-n2nc(CC(N)=O)nc2-c2cccc(N3CCCC3=O)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.64512

> <delta_g>
-8.437

$$$$
MCULE-7076551619
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.5621   32.9463   54.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   32.8560   53.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5199   32.6882   55.9622 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6913   32.5624   56.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1067   33.8264   51.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2070   34.1649   52.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1209   34.1124   54.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9337   33.7107   54.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8404   33.3496   53.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9150   33.4246   52.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9097   34.1596   47.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0768   34.0435   48.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4273   34.0185   49.8582 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2128   33.8976   50.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1601   33.8463   49.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7324   33.9445   48.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2078   32.4599   56.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   32.3675   58.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2498   31.0022   58.5876 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6419   30.6168   59.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5188   29.3201   60.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0497   28.8442   58.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7464   27.5285   58.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2749   27.2923   57.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1085   28.3451   56.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4044   29.6652   56.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8742   29.8791   57.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3766   32.5962   57.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1941   31.6051   56.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3859   33.3911   56.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1500   34.4758   52.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9895   34.3879   54.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8568   33.6778   55.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0374   33.1679   51.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9602   34.3060   47.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8196   33.2402   46.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5716   35.0193   46.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5456   33.2913   56.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8515   31.4870   56.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1389   32.8783   58.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3164   32.8405   58.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0145   31.3076   60.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8766   26.6971   59.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0328   26.2656   56.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7375   28.1331   55.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2737   30.4970   55.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 10  2  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 10  5  1  0
 27 19  1  0
 27 22  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-7076551619

> <smiles>
Cc1nc(-c2cccc(C(=O)N(C)CCn3cnc4ccccc43)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.81067

> <delta_g>
-14.747

$$$$
MCULE-4335486693
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   20.8890   32.9951   54.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7152   32.6603   56.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4913   32.1693   56.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9485   31.8960   55.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3917   31.2384   57.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7056   31.6320   59.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6482   30.6949   60.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2940   29.4102   59.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9474   29.0253   58.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5490   27.7070   58.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   27.2195   57.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1134   28.0705   56.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5140   29.3976   56.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9593   29.8992   57.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4889   32.7289   53.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3754   33.7509   51.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1069   33.2851   51.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7564   33.1955   53.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6651   33.5826   54.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9090   34.0310   53.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2850   34.1210   52.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2052   32.7047   49.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8157   33.8630   50.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8182   34.9224   49.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5758   34.0202   54.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4917   31.8959   55.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3398   33.4140   56.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1577   30.8865   54.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8665   31.9106   55.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9937   32.6714   59.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9077   31.0180   61.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5571   27.0258   59.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8375   26.1673   57.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7801   27.7023   55.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4835   30.0715   55.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   32.9946   51.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4047   33.5344   55.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6327   34.3314   54.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2042   31.8124   50.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4979   32.7297   48.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 23 16  1  0
 16 17  2  0
 17 18  1  0
 18 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3  4  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  4  1  1  0
 14  5  1  0
 14  9  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 22 40  1  0
M  END
> <name>
MCULE-4335486693

> <smiles>
NC(=O)c1cc(OC2CN(c3ccnc4ccccc34)C2)ccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.99741

> <delta_g>
-10.812

$$$$
MCULE-8837538947
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.8251   30.9887   51.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5304   31.3421   52.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7226   30.1426   52.6062 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1032   29.4758   53.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6895   28.3263   53.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2705   29.5803   51.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2184   31.0877   50.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1082   33.5223   52.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3647   32.3786   52.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9494   32.1667   51.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2942   33.0847   50.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0370   34.1975   50.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550   34.4450   51.7597 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7776   33.2969   55.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5796   33.7899   54.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6096   34.4056   54.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   30.2736   54.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2569   29.5027   56.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0700   28.1085   56.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3642   27.3408   57.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8535   27.9531   58.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0635   29.3387   58.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5664   29.9335   59.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7911   31.3069   59.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5166   32.1034   58.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0146   31.5268   57.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7715   30.1370   57.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4329   31.5732   50.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4102   31.3324   53.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1323   32.3243   52.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0371   28.8063   51.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6460   29.0320   50.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1142   31.6667   53.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9827   32.9290   49.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3007   34.9198   49.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9176   32.7833   54.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0339   33.4394   56.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5470   31.1679   54.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8389   30.5239   54.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6862   27.6196   55.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2106   26.2518   57.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0787   27.3418   59.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7863   29.3049   60.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1841   31.7575   60.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6940   33.1880   58.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027   32.1714   56.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  2  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3  6  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6  1  1  0
 27 18  1  0
 27 22  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-8837538947

> <smiles>
NC(=O)c1cc(OC2CN(C(=O)Cc3cccc4ccccc34)C2)ccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.86769

> <delta_g>
-10.995

$$$$
MCULE-5199431922
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   22.8753   32.1155   57.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5546   32.4908   56.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2905   32.8979   55.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1573   33.0165   55.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4657   33.1919   54.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7503   33.5976   55.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7661   33.8752   54.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5835   33.7859   52.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5038   34.0253   51.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8518   33.8155   50.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5145   33.4361   51.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3553   33.4183   52.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2718   33.1274   53.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4593   32.4978   57.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3844   31.2184   58.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6498   31.0098   59.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   29.7224   60.1847 N   0  0  0  0  0  2  0  0  0  0  0  0
   20.3420   29.0354   59.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0477   29.9268   58.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4420   29.4358   56.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2329   28.0588   56.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7070   27.5662   55.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3763   28.4557   54.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8681   27.9915   53.1667 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5517   29.8254   54.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0802   30.3187   55.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   32.1190   58.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1326   31.1087   56.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6236   32.8366   56.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8843   33.6747   56.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7440   34.1735   54.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3148   33.9283   49.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7631   33.2050   50.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2866   32.8528   52.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6242   33.3154   58.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5134   32.6393   57.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8550   31.8268   60.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4861   27.3613   57.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5563   26.4853   55.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2756   30.5187   53.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2111   31.4021   55.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 19 15  1  0
 26 20  1  0
 13  5  2  0
 12  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
 25 40  1  0
 26 41  1  0
M  CHG  1  17  -1
M  END
> <name>
MCULE-5199431922

> <smiles>
CN(Cc1c[n-]nc1-c1ccc(F)cc1)C(=O)c1ccn2nccc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.19659

> <delta_g>
-13.915

$$$$
MCULE-5453632709
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   22.1912   33.2012   56.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4960   33.2081   56.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4629   33.0046   56.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6906   33.4427   54.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6403   33.1338   53.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7837   33.3324   52.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9848   33.8327   51.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0409   34.1256   52.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8966   33.9296   54.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1364   34.0426   50.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9268   32.8161   49.6503 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036   32.5491   48.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2059   31.3291   48.2495 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2817   30.8469   48.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7336   31.7550   49.8138 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8729   32.9034   57.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3908   32.5784   58.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1444   30.4725   55.3826 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4932   31.6912   55.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9163   31.5084   57.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8179   30.1085   57.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1003   29.3187   58.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8993   27.9363   58.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4228   27.3331   57.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1342   28.0911   56.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3376   29.4815   56.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6980   30.6515   52.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6461   30.2758   54.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3327   31.0237   53.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4288   33.4108   55.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6974   32.7327   54.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9489   33.0949   51.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9900   34.5125   52.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7323   34.1585   54.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3990   34.7883   50.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1620   34.3892   50.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2199   33.2378   48.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1309   33.7770   58.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4532   32.0160   58.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8002   33.4895   57.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2629   32.2131   59.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4434   32.6551   55.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4778   29.7903   59.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1196   27.3220   59.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2706   26.2439   57.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7569   27.6111   55.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6173   30.9798   53.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9187   29.7766   52.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3146   31.4683   52.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4367   29.2022   53.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8798   31.2816   54.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5313   31.9442   53.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6424   30.3832   53.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  1  0
 28 18  1  0
 18 19  1  0
 19 20  2  0
 20 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
  9  4  1  0
 26 21  1  0
 15 11  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END
> <name>
MCULE-5453632709

> <smiles>
CC(C)n1cc(CCNC(=O)c2ccc(Cn3cnnn3)cc2)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.72018

> <delta_g>
-16.038

$$$$
MCULE-6723697744
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.4876   32.8605   57.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6358   32.7082   57.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0897   33.2664   55.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9568   33.5708   54.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1625   34.1330   55.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6826   34.2585   53.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7938   33.7733   52.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9660   33.7302   51.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093   33.1832   50.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7635   32.7166   51.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7705   32.1985   50.6151 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6146   32.7710   52.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6689   33.3186   53.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2929   32.6080   58.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9747   32.6578   57.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7068   31.9687   54.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7441   30.9225   55.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2028   29.7762   55.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2059   28.8297   56.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7350   27.6024   56.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0043   27.1255   57.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6249   27.9668   58.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7582   29.0761   57.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3502   30.3071   58.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9148   30.4195   59.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3881   31.2828   57.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0789   33.3484   55.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8797   34.1046   50.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9831   33.1205   49.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7023   32.3976   53.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2727   33.3765   58.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3977   31.6024   58.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1584   33.1104   56.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2578   33.2555   57.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6711   32.9710   55.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087   31.8794   54.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8136   31.8154   54.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7267   26.1062   57.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1127   30.2598   60.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6976   29.6596   59.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3469   31.4213   59.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 26 17  1  0
 13  4  1  0
 23 19  1  0
 13  7  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 21 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-6723697744

> <smiles>
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1noc2ccc(F)cc12

> <IC50[nM]>


> <minimizedAffinity>
-10.68882

> <delta_g>
-8.741

$$$$
MCULE-6144381471
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   23.2043   30.9060   58.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2295   31.6437   58.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0454   32.6200   57.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8855   32.9728   56.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1790   33.3062   56.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9709   33.6494   55.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4247   33.6531   54.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2607   34.0226   52.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7219   34.0344   51.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3378   33.6922   51.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5814   33.3593   52.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0953   33.3325   53.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2663   32.9800   54.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0730   32.6761   54.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0629   31.5742   59.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6742   30.1329   59.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0874   29.4430   58.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9007   28.0419   58.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3786   27.3834   57.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0578   28.1458   56.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2396   29.5082   56.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7520   30.1856   57.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8640   30.0696   54.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4154   28.9044   54.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5437   27.6780   55.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1677   33.1548   57.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6460   33.3045   57.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3199   34.2854   53.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   34.3076   50.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9015   33.7041   50.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5246   33.0999   52.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3448   32.0813   60.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986   32.0649   58.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5699   29.5840   59.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9144   30.1459   60.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1699   27.4612   59.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2292   26.2936   57.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8938   31.2760   57.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3560   29.0434   53.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0557   28.8089   53.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 22 17  1  0
 13  4  1  0
 25 20  1  0
 12  7  1  0
  3 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-6144381471

> <smiles>
O=C(CCc1ccc2c(c1)OCO2)Nc1cnc2ccccn2c1=O

> <IC50[nM]>


> <minimizedAffinity>
-10.6779

> <delta_g>
-12.99

$$$$
MCULE-6109963063
     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   20.1478   31.9411   56.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1115   31.9225   55.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3791   32.3899   54.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5575   32.8565   53.7285 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5822   32.8475   54.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4106   32.4330   55.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4997   32.4624   56.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8592   33.3189   54.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9302   33.6410   54.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1436   34.0424   54.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2798   34.1401   53.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3022   33.8773   52.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4910   33.9845   50.8765 O   0  0  0  0  0  1  0  0  0  0  0  0
   23.0744   33.4753   52.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9270   31.4877   57.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7251   30.3254   60.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1978   29.5140   58.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1406   28.1666   59.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6641   27.4293   58.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2497   27.9616   56.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3220   29.3391   56.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7871   30.1310   57.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5529   32.3916   53.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0548   32.4504   57.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1463   31.5814   56.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   33.3770   56.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7774   33.5629   55.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2647   34.4603   52.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   33.2722   52.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4223   29.8595   60.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8230   30.3665   59.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3168   31.3454   59.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6016   26.3391   58.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8736   27.3117   55.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0161   29.7990   55.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  5  6  2  0
  6  7  1  0
 22 17  1  0
  6  1  1  0
 14  8  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 16 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  CHG  1  13  -1
M  END
> <name>
MCULE-6109963063

> <smiles>
Cc1ncccc1Oc1ncnc(-c2cncc([O-])c2)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.30669

> <delta_g>
-6.695

$$$$
MCULE-6342989946
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   17.6202   28.3753   51.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8339   28.2041   52.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0026   27.4355   53.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4621   27.4935   54.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5619   28.2959   54.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8702   28.7513   53.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0838   28.4885   55.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2645   27.3825   56.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7532   27.5524   58.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0575   28.8321   58.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8944   29.9127   57.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144   29.7762   56.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2520   31.0828   58.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6821   30.6119   59.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5396   29.1853   59.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9600   29.5978   52.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9988   29.1302   52.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799   30.9532   53.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183   31.9078   52.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3074   32.6875   53.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7081   33.2067   53.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2355   33.3961   52.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5378   33.8577   52.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3374   34.1334   53.4590 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8094   33.9423   54.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5196   33.4852   54.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7719   29.0549   50.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5266   28.7999   50.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4036   27.3980   50.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0168   26.3719   56.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8895   26.6935   58.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2940   30.6523   55.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7421   30.8745   59.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0386   31.0927   60.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8861   31.2964   53.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6693   31.3654   52.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3940   32.6299   52.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6326   33.5387   54.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3109   32.0048   54.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6308   33.1837   51.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9430   34.0080   51.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4391   34.1620   55.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1427   33.3446   55.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  5  6  2  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  6  2  1  0
 26 21  1  0
 12  7  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-6342989946

> <smiles>
Cc1noc(-c2ccc3c(c2)OCO3)c1C(=O)NCCc1ccncc1

> <IC50[nM]>


> <minimizedAffinity>
-10.59102

> <delta_g>
-12.489

$$$$
MCULE-8352652461
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.5963   31.1397   57.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4788   32.0546   58.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8865   31.8716   59.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   29.6321   53.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5143   29.2881   54.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1763   30.1941   55.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4527   29.4944   56.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1337   29.8425   57.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2670   28.9050   58.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7415   27.5555   58.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1069   27.2365   57.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9618   28.1952   56.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3572   28.0712   55.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1184   33.3892   58.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4977   33.2153   57.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4319   33.2237   56.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4047   33.2507   55.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7318   33.2382   54.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3939   33.1797   54.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1956   33.1734   55.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4070   33.2778   52.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8206   32.6824   51.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4605   32.7167   50.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6955   33.3465   50.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2892   33.9412   51.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6479   33.9049   52.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2694   34.4947   53.8117 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0955   31.4702   56.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0969   30.2453   53.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7719   30.1979   52.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7666   28.7093   52.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7877   29.1673   59.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8630   26.8097   59.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7036   26.2232   57.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4693   33.9240   57.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2388   33.9577   59.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1470   34.0387   58.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8991   32.2422   58.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8452   32.1828   51.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9875   32.2456   49.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1996   33.3742   49.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2645   34.4401   51.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 19  2  0
 19 20  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  2  0
 12  7  1  0
 20 16  1  0
 26 21  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-8352652461

> <smiles>
Cc1nc2c(NC(=O)CCc3nc(-c4ccccc4F)no3)cccn2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.73858

> <delta_g>
-11.587

$$$$
MCULE-7325036447
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   23.3304   32.5265   58.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1342   32.7842   57.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2183   33.0592   56.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0617   33.3043   55.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0047   33.5988   54.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3132   33.7739   52.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9999   33.5610   53.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8013   33.2699   54.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5956   32.9586   55.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5257   32.9550   54.4128 O   0  0  0  0  0  1  0  0  0  0  0  0
   21.7396   32.6941   56.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9923   34.0935   51.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1197   33.5518   50.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4765   34.4241   49.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6652   33.9256   48.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4891   32.5505   48.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1303   31.6725   49.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9434   32.1693   50.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5698   32.3564   57.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2082   30.8831   57.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5398   30.2820   56.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1889   28.9322   56.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4911   28.1702   57.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1380   28.7598   58.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4894   30.1107   58.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7642   33.2702   59.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9701   31.5170   58.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3993   32.6052   58.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1058   35.1825   51.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9960   33.6449   51.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6131   35.5104   49.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1644   34.6186   47.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8446   32.1583   47.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9955   30.5869   49.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4499   31.4712   51.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8192   32.6808   58.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6958   32.8765   56.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2897   30.8804   55.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6734   28.4694   55.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2196   27.1048   57.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3719   28.1602   59.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9907   30.5726   59.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 11  2  1  0
 25 20  1  0
  8  4  1  0
 18 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  CHG  1  10  -1
M  END
> <name>
MCULE-7325036447

> <smiles>
Cc1nc2nc(Cc3ccccc3)nn2c([O-])c1Cc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.17157

> <delta_g>
-13.323

$$$$
MCULE-5119161729
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   24.7770   33.9066   51.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1077   33.6294   52.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8061   33.3285   54.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8606   33.1626   54.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0235   32.9317   56.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9298   32.7754   56.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1172   32.7341   58.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5246   32.7093   56.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3732   33.1234   55.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2945   33.3211   54.4940 O   0  0  0  0  0  1  0  0  0  0  0  0
   22.5866   33.3319   54.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7855   33.6767   53.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3751   32.3142   57.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0904   30.8200   57.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4430   30.2304   58.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2760   28.8691   58.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7541   28.0630   57.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3735   28.6100   56.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8329   27.7743   55.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4285   28.2871   54.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5555   29.6454   54.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0946   30.4863   55.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5257   30.0025   56.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7780   34.3212   51.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8698   32.9729   51.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1824   34.6325   51.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1578   32.9455   58.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4715   31.7363   58.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8581   33.4905   58.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5878   32.7184   58.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779   32.7228   56.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8597   30.8611   59.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5558   28.4318   59.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6383   26.9831   58.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7275   26.6974   55.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114   27.6195   53.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2324   30.0606   53.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1860   31.5612   54.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12  2  2  0
 11  4  1  0
 23 14  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  CHG  1  10  -1
M  END
> <name>
MCULE-5119161729

> <smiles>
Cc1nc2nc(C)c(Cc3cccc4ccccc34)c([O-])n2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.65481

> <delta_g>
-14.618

$$$$
MCULE-4124383440
     RDKit          3D

 35 38  0  0  0  0  0  0  0  0999 V2000
   23.3916   32.3068   58.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1729   32.8042   56.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2597   33.0470   56.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0928   33.3366   54.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0305   33.6392   54.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3387   33.7435   52.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0327   33.5271   53.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8292   33.2865   54.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6206   33.0420   55.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5521   33.0122   54.4245 O   0  0  0  0  0  1  0  0  0  0  0  0
   21.7583   32.9019   56.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5803   32.7315   57.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3056   31.3001   57.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6358   30.9592   59.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4993   29.6574   59.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0320   28.6622   58.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6696   28.9581   57.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1850   27.9311   56.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7872   28.1903   55.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8599   29.4849   54.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3469   30.5138   55.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819   30.2878   56.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0548   33.0729   59.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8172   31.3819   58.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4615   32.1049   58.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8373   33.9958   52.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7655   33.3485   58.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6933   33.0344   56.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0099   31.7398   59.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7606   29.4167   60.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9455   27.6295   59.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1191   26.9054   57.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4184   27.3747   54.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5345   29.7026   53.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3934   31.5346   55.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  2  1  0
 22 13  1  0
  8  4  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
 12 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
M  CHG  1  10  -1
M  END
> <name>
MCULE-4124383440

> <smiles>
Cc1nc2ncnn2c([O-])c1Cc1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.69995

> <delta_g>
-12.931

$$$$
MCULE-4381113665
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   23.8508   32.5041   58.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2047   32.7143   57.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0529   32.9386   56.3365 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.0668   33.0913   55.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7597   32.9435   55.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6835   32.9936   55.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8803   32.6838   57.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4957   33.3489   53.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6902   33.0681   52.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1338   33.3302   51.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3951   33.8796   51.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2114   34.1662   52.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7625   33.9019   53.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6959   32.4868   58.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8205   31.2070   58.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2366   30.0132   58.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6866   30.1606   56.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1309   29.0643   56.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1161   27.8130   56.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6545   27.6580   58.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103   28.7536   58.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1302   32.7385   59.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1706   31.4556   58.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7263   33.1637   58.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6912   32.6340   52.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4835   33.1012   50.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7438   34.0856   50.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2094   34.6005   52.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4171   34.1328   54.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6043   33.3468   58.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8058   32.3993   57.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8847   31.0156   59.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2604   31.3497   59.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6928   31.1468   56.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7043   29.1876   55.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6800   26.9486   56.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6412   26.6712   58.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6302   28.6272   59.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7  2  2  0
 21 16  1  0
 13  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-4381113665

> <smiles>
Cc1[n-]n(-c2ccccc2)c(=O)c1CCc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.36663

> <delta_g>
-15.603

$$$$
MCULE-4033437981
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   23.8659   32.4878   58.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2222   32.7071   57.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0720   32.9425   56.3813 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.0891   33.1017   55.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7810   32.9459   55.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7075   32.9980   55.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8984   32.6744   57.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5211   33.3717   53.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7104   33.1123   52.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1577   33.3868   51.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4232   33.9243   51.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8517   34.1873   50.0875 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2493   34.1923   52.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7964   33.9158   53.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7127   32.4669   58.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8355   31.1769   58.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2185   29.9995   58.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1923   28.7363   58.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6393   27.6433   58.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1122   27.8025   56.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1404   29.0539   56.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6934   30.1479   56.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1489   32.7321   59.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1712   31.4350   58.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7505   33.1353   58.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7071   32.6864   52.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5104   33.1779   50.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2510   34.6182   52.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4511   34.1283   54.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6202   33.3184   58.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8236   32.3875   57.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9007   30.9676   59.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2976   31.3183   59.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6104   28.6053   59.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6193   26.6556   58.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6743   26.9413   56.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7265   29.1792   55.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7170   31.1325   56.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7  2  2  0
 22 17  1  0
 14  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-4033437981

> <smiles>
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1CCc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.69666

> <delta_g>
-9.671

$$$$
MCULE-2842088129
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   23.5808   32.6854   58.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1867   32.9121   56.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3031   33.1172   56.0457 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.0281   33.3059   54.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8835   33.5218   53.7618 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0841   33.6491   52.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7619   33.5200   52.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7484   33.2987   54.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5887   33.0985   54.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4725   33.1207   54.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8779   32.8709   56.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6534   33.9101   51.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0116   33.7582   51.2266 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1532   33.0635   50.3208 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4097   35.1705   50.8042 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6672   32.6802   57.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4421   31.2924   57.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7357   31.0354   59.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5250   29.7777   59.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0088   28.7498   59.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6903   28.9642   57.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1614   27.9128   56.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8299   28.0974   55.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0231   29.3384   54.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5492   30.3930   55.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8999   30.2413   57.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8182   33.1241   58.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6570   31.6054   58.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5527   33.1625   58.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   33.3902   58.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8089   32.8401   56.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1390   31.8434   59.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7669   29.5968   60.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8486   27.7568   59.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0066   26.9279   57.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4174   27.2641   54.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7625   29.4922   53.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6951   31.3707   55.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  2  2  0
 26 17  1  0
  8  4  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 16 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-2842088129

> <smiles>
Cc1[n-]c2nc(C(F)(F)F)nn2c(=O)c1Cc1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-11.92578

> <delta_g>
-10.594

$$$$
MCULE-7423978168
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   23.3455   33.0864   56.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3349   32.9560   56.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0539   33.0706   56.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6928   33.7464   52.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8045   33.9355   52.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7108   33.7281   54.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4971   33.3245   54.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3760   33.1620   53.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4743   33.3719   52.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0071   32.5321   47.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4891   33.3981   48.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1658   34.5758   47.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6268   35.4120   48.9122 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4392   35.0972   50.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7860   33.9608   50.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2599   33.0886   49.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5106   31.8449   50.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973   33.0695   58.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3858   32.5948   58.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9870   31.4221   57.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0694   30.1888   58.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7136   29.1257   57.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7848   27.7717   58.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3029   29.2961   56.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564   30.5892   55.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5891   31.6752   56.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7309   30.6227   54.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9310   29.1594   53.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8289   28.3197   55.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2619   33.0594   56.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7637   34.2516   52.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5924   33.8826   54.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4124   32.8677   54.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5840   33.2417   51.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5107   31.6402   47.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2938   33.0973   46.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8633   32.2237   46.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3332   34.8380   46.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4685   31.7750   51.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4885   31.8887   49.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0271   30.9618   49.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5215   32.4006   58.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8981   34.1043   58.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3523   32.2941   59.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6845   33.4208   58.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7792   27.8776   59.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9169   27.1738   57.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7107   27.2681   57.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6695   30.9102   54.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2275   31.3546   53.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1503   28.8581   53.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044   29.0163   53.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7933   28.0040   55.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4003   27.3802   55.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
  7  8  1  0
  8  9  2  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  4  1  0
 26 20  1  0
 29 24  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
M  END
> <name>
MCULE-7423978168

> <smiles>
Cc1cnnc(-c2ccc(C(=O)NCCc3nc(C)c4c(n3)CCC4)cc2)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.73392

> <delta_g>
-16.439

$$$$
MCULE-1151797413
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.8050   32.3136   59.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7492   31.5876   59.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8953   32.0879   58.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9657   31.4572   58.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4899   32.8863   57.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0829   33.3859   58.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9265   33.1935   56.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1445   33.5579   55.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1648   33.7448   54.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9570   33.4993   54.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3903   33.5311   52.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0870   33.2283   52.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2396   32.8687   53.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7751   32.8363   55.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1238   33.1482   55.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7136   30.0882   59.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1131   29.3201   58.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9082   27.9379   58.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3554   27.2286   57.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0087   27.8914   56.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2212   29.2717   56.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7712   29.9770   57.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8315   29.9973   54.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5682   31.3152   55.0857 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7997   29.9625   53.9084 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7123   29.4876   54.2777 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6336   30.8139   58.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7733   30.7482   57.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3957   33.2626   58.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0635   34.2418   58.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3813   33.7877   57.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0104   33.8007   51.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6531   33.2533   51.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1775   32.6273   53.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1583   32.5679   55.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431   29.7343   59.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0768   29.9098   60.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1853   27.4076   59.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1926   26.1442   57.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5654   27.3276   55.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9366   31.0609   57.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 22  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5  6  1  0
 22 17  1  0
  6  3  1  0
 15  7  1  0
 15 10  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
M  END
> <name>
MCULE-1151797413

> <smiles>
O=C(Cc1cccc(C(F)(F)F)c1)N1CC(c2nnc3ccccn23)C1

> <IC50[nM]>


> <minimizedAffinity>
-10.58724

> <delta_g>
-16.697

$$$$
MCULE-3928071470
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   17.3532   30.3983   53.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5087   30.3456   54.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5147   31.5466   55.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4236   32.2768   54.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7092   31.5636   53.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8284   29.8586   51.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7326   29.5196   52.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2135   28.2208   52.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7197   27.2445   51.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3507   25.9089   52.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9446   24.9434   51.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9143   23.5897   51.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785   23.0687   50.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2552   24.1662   49.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5212   25.3410   49.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5664   31.9680   56.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7887   32.4815   55.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9437   32.8001   55.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1020   33.2614   55.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1332   33.4038   53.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0102   33.0776   53.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8510   32.6154   53.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7768   30.8544   57.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5059   29.5052   56.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7185   28.5134   57.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2020   28.8515   58.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4709   30.1827   59.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2592   31.1753   58.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2645   29.5464   54.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9355   27.9407   53.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8252   27.6566   51.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5307   27.0507   50.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2243   25.5183   52.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5076   26.0748   52.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2087   23.0194   52.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8830   24.0886   48.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2589   32.8236   56.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9333   32.6835   57.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9902   33.5123   55.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0429   33.7731   53.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0352   33.1839   52.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9734   32.3521   53.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1210   29.2257   55.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5031   27.4619   57.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3711   28.0685   59.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8503   30.4531   60.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4726   32.2248   58.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  3  4  2  0
  4  5  1  0
 15 11  1  0
  5  1  1  0
 22 17  1  0
 28 23  1  0
  2 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-3928071470

> <smiles>
O=C(NCCn1cncn1)c1cc(C(c2ccccc2)c2ccccc2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.62126

> <delta_g>
-14.331

$$$$
MCULE-4212532727
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   23.6124   30.9997   58.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9803   31.8435   57.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6461   32.1040   58.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6363   32.7228   56.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629   33.2143   55.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   33.4012   54.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3909   33.8179   54.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9365   34.0482   53.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1525   33.8621   52.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8222   33.4445   52.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2844   33.2159   53.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7157   34.0990   50.7516 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1842   34.7534   49.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0515   34.7418   48.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1443   34.0679   49.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9538   33.6736   50.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8505   31.2608   58.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2794   30.1034   58.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2488   28.8230   58.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7147   27.7215   58.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1790   27.8625   56.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1728   29.1255   56.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6599   29.3922   54.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8072   30.6664   54.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5481   31.6213   55.8556 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7165   30.2215   56.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2085   32.9147   57.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1320   33.5738   57.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3711   32.1192   56.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0128   33.9668   55.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9821   34.3758   53.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1980   33.2956   51.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2392   32.8883   53.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1868   35.2158   49.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4820   30.8745   59.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0212   31.8555   59.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6590   28.6918   59.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7149   26.7360   58.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7619   26.9886   56.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4717   31.0973   53.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  1  0
 10 11  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 26 18  1  0
 16 12  1  0
 26 22  2  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-4212532727

> <smiles>
O=C(COc1ccc(-n2cnnn2)cc1)NCc1cccc2ncsc12

> <IC50[nM]>


> <minimizedAffinity>
-10.60192

> <delta_g>
-8.746

$$$$
MCULE-5732666144
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   19.9804   29.4855   58.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7898   28.1164   58.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3643   27.5611   57.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1377   28.3794   56.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7021   27.8116   54.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4665   28.6117   53.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6664   29.9821   53.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1048   30.5654   55.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3488   29.7754   56.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7651   30.2969   57.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1927   31.5235   59.8597 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4335   30.1742   59.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744   29.5752   60.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2361   31.9302   55.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0538   32.4545   53.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3428   32.8149   54.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6988   32.8618   55.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9997   33.2604   56.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4523   33.4578   54.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7305   33.8795   54.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9542   34.0074   53.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9151   33.7218   52.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7062   33.3248   52.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4762   33.1957   53.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9689   27.4893   59.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2045   26.4754   57.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463   26.7248   54.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1252   28.1646   52.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4788   30.6202   53.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7382   32.0286   59.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4668   32.0293   60.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2144   31.6960   53.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5858   33.3225   53.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0221   32.6104   56.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5335   34.1003   55.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9446   34.3351   52.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156   33.8291   51.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9047   33.1034   51.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  9  4  1  0
 24 16  1  0
 24 19  1  0
  2 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 17 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END
> <name>
MCULE-5732666144

> <smiles>
NC(=O)c1ccc2cccc(OCc3cnc4ccccn34)c2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.62468

> <delta_g>
-11.583

$$$$
MCULE-5876799510
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.5642   28.4346   54.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0379   29.7374   54.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5726   30.1681   56.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6596   29.2543   57.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674   29.1660   58.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   30.1681   59.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9091   27.9692   59.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2721   27.2358   58.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1382   27.9925   56.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5785   27.5411   55.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9725   29.5383   51.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1468   28.4079   52.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4335   27.6766   51.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8074   26.7746   52.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9165   25.8196   51.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1067   26.8866   53.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901   27.9438   53.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0184   31.5634   56.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4286   32.3257   56.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1394   31.8868   55.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7172   33.2126   55.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7109   33.3972   54.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3199   33.2533   53.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2426   33.4566   52.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5512   33.8076   52.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4328   34.0050   51.3914 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9567   33.9610   53.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0369   33.7582   54.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9929   30.4217   54.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7727   29.9730   60.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9897   30.0987   59.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5527   31.1765   59.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3811   30.0977   52.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7991   29.1473   51.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3486   30.2068   51.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3895   25.2547   52.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1836   26.3507   50.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4971   25.1253   50.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7213   26.2595   54.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5804   31.1661   54.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9157   33.9589   55.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2379   33.3409   56.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2824   32.9793   52.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9358   33.3397   51.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9951   34.2402   53.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3520   33.8818   55.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 17 12  1  0
 10  1  1  0
 28 22  1  0
  9  4  1  0
  2 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 27 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-5876799510

> <smiles>
Cc1nn(C)cc1-c1cc(C(=O)NCc2ccc(F)cc2)c2c(C)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.192

> <delta_g>
-14.763

$$$$
MCULE-6320867531
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.2684   29.7189   55.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3203   30.4305   54.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153   29.6140   53.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3756   28.4913   54.3108 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6820   28.5190   55.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7779   27.3396   53.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9307   27.7957   52.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6524   28.7988   51.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4608   28.7870   50.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4497   29.7525   52.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7786   27.8105   58.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836   29.2976   58.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4734   29.8250   59.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6685   31.1972   59.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787   32.0659   58.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9061   31.5591   57.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7177   30.1775   57.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8919   30.9175   51.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4084   30.8584   51.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9879   29.8868   50.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0695   32.0102   51.6765 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4332   32.2565   51.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1934   32.9539   52.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7174   32.9514   53.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4647   33.5392   54.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6945   34.1336   54.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1788   34.1395   53.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4304   33.5489   52.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9295   33.5298   50.8480 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7543   31.4259   54.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5689   26.6655   53.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1487   26.8051   54.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6626   26.9173   51.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0390   28.2932   52.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7197   27.3830   59.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8434   27.6031   57.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6228   27.3578   57.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7062   29.1444   60.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0513   31.5912   60.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5216   33.1492   58.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6770   32.2511   56.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3902   30.9234   50.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6364   31.8332   52.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5863   32.7000   52.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9221   31.2980   51.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4246   32.8957   50.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7490   32.4834   53.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0821   33.5333   55.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2808   34.5967   55.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1473   34.6083   52.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 17 12  1  0
  5  1  2  0
 28 23  1  0
 10  3  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-6320867531

> <smiles>
Cc1ccccc1-c1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.79249

> <delta_g>
-11.252

$$$$
MCULE-4006594250
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.2119   31.4232   53.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8338   32.1285   54.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2845   31.3935   55.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5616   29.9675   55.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879   29.3557   54.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7308   29.9667   53.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6440   29.2461   56.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4686   27.8932   56.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5419   27.1687   57.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7835   27.6129   59.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9654   28.9400   59.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2410   29.6329   60.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3928   30.9718   59.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2082   31.0776   58.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3288   32.4229   57.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9180   29.8151   57.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2078   32.8469   53.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045   31.5806   52.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3345   30.6120   52.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5260   34.0498   51.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2180   34.1438   53.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5889   33.8050   54.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2611   33.3721   54.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5512   33.2844   53.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1949   33.6184   51.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7367   33.4425   49.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0297   34.3481   50.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5584   33.0091   55.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3002   32.8075   56.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6763   31.9237   52.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2953   33.1270   54.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7349   32.1673   54.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1998   31.8694   56.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4717   31.4529   56.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7716   28.2726   54.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702   29.5454   54.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4560   29.3682   52.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7331   29.9597   52.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3842   26.0851   57.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3965   33.1780   58.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2343   32.4652   57.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4452   32.6256   57.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5131   33.5744   53.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2634   34.4859   53.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1427   33.8799   55.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6483   33.5413   50.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4240   32.4761   49.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9251   33.8518   48.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6342   33.2988   48.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6493   32.9844   57.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6769   31.7744   56.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1480   33.5078   56.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 28  1  0
 28 29  1  0
 23 24  1  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
  4  5  1  0
  5  6  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
 16  7  1  0
 16 11  2  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-4006594250

> <smiles>
COc1ccc(OC)c(NC(=O)C2CCN(c3ncnc4onc(C)c34)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.92422

> <delta_g>
-17.265

$$$$
MCULE-8833093142
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   22.5190   33.1144   53.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3494   33.2250   54.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5645   33.5984   54.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5312   33.6776   53.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5220   34.0029   52.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1567   33.9898   50.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8495   33.6576   50.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8575   33.3332   51.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2672   33.3700   52.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9594   33.0065   56.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8904   32.4796   57.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5008   32.2706   58.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2625   32.5404   58.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3706   33.0224   58.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6647   33.2666   56.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0937   32.8453   53.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7285   31.7826   52.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9206   29.0340   52.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0933   29.3977   52.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8672   30.7245   53.2554 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1992   28.4519   53.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4326   29.1746   54.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0664   28.9416   56.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0746   27.6612   56.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6410   27.4506   57.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2001   28.5172   58.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1933   29.7953   58.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6275   30.0081   56.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5446   34.2580   52.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8928   34.2389   50.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5996   33.6585   49.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9114   32.2358   56.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418   31.8616   59.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3502   33.2339   58.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8966   33.6560   56.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5607   33.7766   53.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8023   32.4657   54.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6587   31.3243   52.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1657   32.2956   51.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0713   30.9710   53.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4784   27.9953   53.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8346   27.6862   54.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4295   30.2538   54.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4059   28.7806   54.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6319   26.8166   56.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6461   26.4417   58.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6465   28.3504   59.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6343   30.6373   58.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6220   31.0193   56.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 20  1  0
 20 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 28 23  1  0
  9  1  1  0
 15 10  1  0
  9  4  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-8833093142

> <smiles>
O=C(CCc1ccccc1)NCCn1c(-c2ccncc2)nc2cccnc21

> <IC50[nM]>


> <minimizedAffinity>
-10.34345

> <delta_g>
-12.737

$$$$
MCULE-2996580916
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.0277   28.1807   55.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0478   27.2052   56.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4557   27.5516   58.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8330   28.8661   58.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7738   29.8709   57.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3777   29.5063   56.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0840   31.2158   57.6876 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6020   31.4896   58.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8318   32.6247   59.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9667   30.2612   59.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1905   29.0912   59.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2415   28.3773   53.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6032   27.8758   54.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5372   27.0030   54.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9135   26.5796   53.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3683   25.3149   52.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7806   24.9997   51.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590   25.9643   50.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2783   27.2000   50.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8403   27.4736   51.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7646   32.3424   56.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9035   32.7136   55.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2055   32.9005   56.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2498   33.2340   55.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9953   33.3890   54.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9983   33.7103   53.3242 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7148   33.2189   53.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6698   32.8831   54.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7442   26.1725   56.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4810   26.7871   58.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3398   30.2719   55.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0063   30.0000   59.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7819   30.5665   60.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574   26.6209   55.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4005   24.5657   53.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3436   24.0053   51.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2932   25.7090   49.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2712   28.4754   52.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8888   32.0743   56.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5682   33.2134   57.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4040   32.7833   57.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2685   33.3732   55.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5252   33.3479   52.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6541   32.7499   54.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 20 15  1  0
  6  1  1  0
 28 22  1  0
 11  4  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
 10 32  1  0
 10 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
M  END
> <name>
MCULE-2996580916

> <smiles>
O=C(Nc1cccnc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2

> <IC50[nM]>


> <minimizedAffinity>
-10.23772

> <delta_g>
-14.094

$$$$
MCULE-7381248814
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.7756   28.2313   55.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1718   27.7285   56.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7634   28.5669   57.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9726   29.9224   57.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5744   30.4286   56.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9846   29.5894   55.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2934   27.8783   53.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9196   29.0367   53.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755   27.4593   54.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7548   28.1812   50.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5994   26.9768   51.3079 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1865   25.8510   50.6893 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1407   24.9471   51.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5313   25.4831   52.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8379   26.8145   52.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5881   30.8306   58.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4436   32.3038   58.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3330   32.6444   56.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9242   32.8168   55.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0477   33.1172   54.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1730   33.3967   53.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4414   33.6817   53.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5634   33.6889   53.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4577   33.4117   55.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1797   33.1267   55.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6982   32.8147   57.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4826   32.6905   58.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0181   26.6641   57.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0669   28.1550   58.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7260   31.4935   55.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6808   30.0011   54.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4249   26.4601   54.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663   29.0454   51.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489   28.0921   49.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8674   28.3220   49.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8328   23.9013   51.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5834   24.9564   53.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0867   30.6635   59.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6607   30.5966   58.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988   32.5012   57.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332   32.9225   58.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2894   33.3919   52.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5551   33.9022   52.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5502   33.9168   53.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3408   33.4174   55.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8266   32.7944   59.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9691   31.7041   58.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2500   33.4783   58.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
  4  5  1  0
  5  6  2  0
 15 11  1  0
  6  1  1  0
 26 18  1  0
 25 20  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-7381248814

> <smiles>
Cn1nccc1C(=O)Nc1ccc(CCc2nc3ccccc3n2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.73445

> <delta_g>
-9.655

$$$$
MCULE-3284203228
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.2974   30.9121   58.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3559   30.7102   59.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188   28.8535   56.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2431   27.5799   56.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7430   27.4991   58.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0992   28.5715   58.7534 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9501   29.7868   58.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502   29.9521   56.9664 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4708   31.7116   54.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3299   30.3019   54.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8698   30.0483   52.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8100   28.7077   52.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240   28.0704   51.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2354   28.0961   54.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6043   29.1026   54.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2767   32.1798   58.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4710   32.5207   57.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8024   32.6706   57.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6391   32.9666   56.8181 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8540   33.0364   55.7132 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5381   32.7610   56.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4108   33.3544   54.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7138   33.8629   54.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2319   34.1653   53.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4542   33.9610   51.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9584   34.2531   50.7187 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1636   33.4585   52.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6389   33.1541   53.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9402   30.7895   60.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7963   29.7119   59.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1329   31.4763   59.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9614   26.6892   56.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8595   26.5024   58.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4748   31.7517   55.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4147   32.1245   54.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6273   32.3032   54.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6776   27.2228   51.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7477   28.7958   51.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1760   27.7065   51.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2774   27.0133   54.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4027   32.1627   57.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   32.9500   59.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1187   32.5556   58.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6956   32.7371   55.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3266   34.0233   55.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2526   34.5640   52.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5587   33.3013   51.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6171   32.7558   53.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  1  2  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 20 21  1  0
  7  8  2  0
 15 10  1  0
  8  3  1  0
 21 17  2  0
 28 22  1  0
  2 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-3284203228

> <smiles>
Cc1nn(C)cc1-c1ccnc(N(C)Cc2cnn(-c3ccc(F)cc3)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.66686

> <delta_g>
-19.949

$$$$
MCULE-9558206856
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   15.9420   24.0988   51.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8400   25.4215   50.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3003   25.4852   49.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3930   26.5285   51.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1754   27.8439   50.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4083   28.7298   51.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9078   28.7512   52.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6210   27.7023   53.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0488   27.6792   54.6094 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7852   28.7219   55.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1244   29.7679   54.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7018   29.7719   52.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   26.5189   52.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2707   28.7253   56.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3012   27.5571   57.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7666   27.6044   58.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1938   28.8154   59.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1362   29.9332   58.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6898   29.9155   56.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0473   30.8499   52.1414 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4410   31.3006   52.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6425   32.3414   53.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0507   32.8883   53.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6761   33.2090   54.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9833   33.6968   54.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6642   33.8613   53.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9195   34.3286   53.3586 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0627   33.5482   52.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7553   33.0606   52.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9288   24.2697   52.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0903   23.4621   51.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8813   23.6002   51.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9545   27.7246   49.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3321   28.3237   51.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2070   28.3469   50.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1267   29.7566   50.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3715   25.6045   53.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558   26.5672   53.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9590   26.6042   56.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948   26.6916   59.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5675   28.8844   60.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4739   30.8936   58.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3582   31.2979   51.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0894   30.4346   52.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6976   31.7653   51.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9393   33.1720   53.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4613   31.8493   54.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1332   33.0752   55.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4715   33.9494   55.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6136   33.6838   51.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   32.8102   51.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 11  1  0
 11 12  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  8 13  1  0
 13  4  1  0
 12  7  1  0
 29 23  1  0
 19 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-9558206856

> <smiles>
CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1

> <IC50[nM]>


> <minimizedAffinity>
-10.54802

> <delta_g>
-7.807

$$$$
MCULE-1600197579
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   24.1758   33.8159   51.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9748   34.0548   53.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4700   33.8230   54.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1766   33.3463   54.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3775   33.0922   53.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8665   33.3199   52.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   32.5849   53.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1767   32.5528   55.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4026   33.0195   55.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7930   33.1638   56.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7697   34.4375   49.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6892   34.0489   50.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8729   33.8655   50.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1646   34.5717   48.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4279   39.2007   47.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5670   38.0116   47.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3746   37.8812   46.9733 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0138   36.5609   47.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0140   35.9806   47.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440   36.8426   48.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0772   32.2052   56.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4758   30.8213   55.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6438   29.8488   56.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2906   28.5053   56.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4875   27.6398   57.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0063   28.0163   59.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3317   29.3197   59.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1739   30.2613   58.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0029   34.4264   52.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0793   34.0129   55.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2457   33.1177   51.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2367   33.2676   53.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7759   31.6123   53.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7979   34.6339   49.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5273   33.9280   47.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2169   34.2702   48.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5977   39.4352   48.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3922   39.0010   47.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9372   40.0544   47.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   32.2211   57.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2800   32.9431   55.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4006   30.9428   55.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152   30.4031   54.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650   28.1422   55.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2046   26.5849   57.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7465   29.6546   60.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4600   31.3108   58.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 14 11  1  0
 11 12  1  0
 12 13  2  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  8  9  1  0
  9 10  2  0
 19 20  1  0
 20 16  1  0
  6  1  1  0
 28 23  1  0
  9  4  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-1600197579

> <smiles>
Cc1nnc(CNC(=O)c2ccc3c(c2)CN(CCc2ccncc2)C3=O)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.29302

> <delta_g>
-16.848

$$$$
MCULE-6802550561
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   22.1379   31.1234   58.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8700   31.1508   59.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2430   32.1876   59.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9325   32.3327   58.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0541   33.2914   55.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7852   32.8094   56.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8881   32.8146   57.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7090   33.3246   56.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8082   33.6270   55.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3724   33.5392   51.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1652   34.0431   52.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7356   33.9785   53.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4990   33.4040   53.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7045   32.9080   52.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1371   32.9727   51.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3516   34.6435   48.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9165   33.6574   49.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3139   29.7829   59.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9626   29.0296   58.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8575   27.6719   58.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4141   27.4047   56.9334 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2585   28.5791   56.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7889   28.9183   55.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3125   27.8750   54.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7720   30.2280   54.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2022   31.2827   55.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6106   30.9570   56.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6260   29.6163   57.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5212   30.2376   58.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9714   32.1166   58.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5363   33.0964   59.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8403   32.4994   56.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1395   34.4965   51.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3736   34.3818   54.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7260   32.4610   52.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5002   32.5754   50.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8960   35.4388   49.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1403   35.0736   48.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5816   34.1807   48.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0716   29.2219   60.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4120   29.9115   60.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0999   26.9020   58.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9173   27.0096   54.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5191   28.2998   53.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1531   27.5536   53.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4181   30.5043   53.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1932   32.3333   55.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9296   31.7390   57.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  5  2  0
 28 19  1  0
 28 22  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-6802550561

> <smiles>
COc1ccc(-c2cc(CNC(=O)Cc3cnc4c(C)cccn34)on2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.6875

> <delta_g>
-13.188

$$$$
MCULE-2722001360
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.1288   29.0752   56.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2540   27.7744   56.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7849   27.5694   57.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2002   28.6563   58.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0970   29.9553   58.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5612   30.1572   56.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4141   30.5053   54.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5696   29.3527   54.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2184   28.2572   54.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5093   28.4314   52.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748   27.1161   52.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223   26.0379   53.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   25.0868   52.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3410   25.5508   50.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8670   26.8299   51.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4629   31.1028   58.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1743   32.1166   58.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6927   32.1744   56.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5305   33.1483   55.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9622   32.8776   55.9639 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8762   33.2587   54.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0838   33.3491   55.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4853   32.7021   57.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6533   31.7249   58.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3353   33.5752   53.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2891   33.8084   52.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4490   32.5691   52.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9350   26.9161   56.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8773   26.5474   58.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6100   28.4859   59.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4782   31.1791   56.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609   27.3105   54.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6772   29.1362   52.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1960   28.8300   52.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4866   25.9772   54.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7293   24.0976   52.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0105   33.1004   58.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7717   31.1716   56.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6482   32.5193   56.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2380   33.0671   54.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3468   34.1601   56.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5153   32.3216   57.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4501   33.6789   57.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7631   30.7163   57.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0096   31.7455   59.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5087   34.1350   54.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0782   34.5981   51.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3663   34.0138   52.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6222   32.4500   51.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6561   31.4903   52.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 20 23  1  0
 23 24  1  0
  5  6  2  0
 15 11  2  0
  6  1  1  0
 24 17  1  0
 27 25  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-2722001360

> <smiles>
O=C(NCc1ccon1)c1cccc(OC2CCN(C(=O)C3CC3)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.18656

> <delta_g>
-17.25

$$$$
MCULE-3478403100
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.8782   32.6597   57.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0334   32.5032   57.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0285   32.8131   57.0730 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.4354   33.1402   55.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0939   33.0520   56.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2298   33.5678   54.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3813   34.2719   54.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7370   34.3989   53.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8052   33.7787   52.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8192   33.2464   53.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6674   32.4983   52.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5601   32.7268   51.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9306   32.6873   50.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9100   33.7504   51.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5430   32.4506   57.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5469   31.2548   58.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1909   27.6506   56.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1548   28.8668   56.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5976   30.0322   56.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0854   29.9894   58.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1105   28.7641   58.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6673   27.5994   58.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8038   31.4246   52.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7445   32.8578   53.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9193   31.9418   50.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1374   33.7306   51.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3751   31.6916   50.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7594   32.9027   49.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9380   33.4914   50.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6600   34.7383   50.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8164   32.2679   57.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   33.3501   58.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8733   31.4677   59.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5787   31.0979   59.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8438   26.7320   56.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7770   28.9079   55.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5633   30.9902   56.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4818   28.7196   59.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6939   26.6404   58.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4  5  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  5  1  1  0
 10  6  1  0
 14  9  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-3478403100

> <smiles>
c1ccc(CCc2n[n-]c(-c3noc4c3CCCC4)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.51404

> <delta_g>
-15.454

$$$$
MCULE-1960979294
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   22.3858   32.9601   56.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2207   32.8242   57.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0291   32.9020   57.2040 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7097   33.5788   52.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3523   33.3417   53.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9034   33.1400   54.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8130   33.1656   55.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1655   33.4181   55.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6107   33.6183   53.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9356   34.3703   48.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2948   34.1386   49.5278 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5711   33.9834   49.9047 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5089   33.7631   51.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1765   33.7878   51.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3752   34.0189   50.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5279   32.5971   58.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3521   31.1299   58.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6142   30.3151   59.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3647   29.0237   59.5361 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9116   28.9666   58.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5072   27.8298   57.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0865   27.9358   56.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0611   29.2486   55.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4487   30.3526   56.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8964   30.2388   57.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3705   33.0764   56.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6320   33.3140   52.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8355   32.9614   54.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8822   33.4594   56.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6773   33.8084   53.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0119   34.9661   48.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7468   34.9158   47.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7731   33.4063   47.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2460   32.9412   59.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   33.1056   58.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9879   30.7071   60.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5332   26.8448   58.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7668   27.0446   55.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7169   29.3429   54.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4202   31.3356   55.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  7  8  1  0
  8  9  2  0
 14 15  2  0
 15 11  1  0
  9  4  1  0
 25 17  2  0
 25 20  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-1960979294

> <smiles>
Cn1nnc(-c2ccc(C(=O)NCc3cnn4ccccc34)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.38921

> <delta_g>
-14.744

$$$$
MCULE-3836638363
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   23.1148   33.0428   55.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8238   33.0014   56.9270 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9648   32.6193   57.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7100   32.4000   57.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8148   32.6511   56.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7163   34.0358   52.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4907   34.2215   53.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9324   33.9019   54.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6575   33.3937   54.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9539   33.2714   53.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4600   33.5642   52.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7585   33.4038   49.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2063   34.3199   50.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7275   32.4729   55.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4015   32.0298   55.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2452   30.5380   55.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490   29.9893   54.5709 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5583   28.6547   54.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0129   28.0341   53.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8401   27.8704   55.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3373   28.5153   56.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5527   29.8554   56.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6692   27.6937   58.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9273   28.4739   59.1209 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6378   26.8810   58.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7541   26.8821   57.8890 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2418   32.5040   58.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8113   32.0891   57.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5304   34.0563   55.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9154   32.9128   53.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3258   32.5185   50.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9946   33.8862   49.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6084   33.0974   49.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5623   33.4315   54.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0391   31.6628   54.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629   32.3646   56.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5851   32.4771   55.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082   27.2323   53.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4905   28.8002   52.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8398   27.6145   52.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6772   26.7826   55.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 21 22  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 22 16  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END
> <name>
MCULE-3836638363

> <smiles>
COc1ncc(-c2nccn2CCc2nc(C)cc(C(F)(F)F)n2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.20014

> <delta_g>
-6.794

$$$$
MCULE-9787071584
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.0630   28.4070   56.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0794   27.2547   56.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5899   27.3041   58.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0743   28.5073   58.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0385   29.6805   57.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5352   29.6174   56.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8538   29.1505   53.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5113   28.3080   54.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6173   27.2711   54.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9711   26.9148   53.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5597   25.5817   53.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9168   25.1459   51.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6810   26.0393   50.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0893   27.3650   51.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7327   27.8010   52.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5775   30.9791   58.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4720   32.1157   57.4882 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4899   33.1631   57.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6542   33.2340   56.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1348   33.4305   55.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8679   32.7537   55.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5512   31.6418   56.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0828   33.6068   54.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4347   33.8486   54.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4033   34.0235   53.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9770   33.9241   52.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6562   33.6662   52.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6995   33.5036   53.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6885   26.3074   56.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6108   26.3939   58.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4883   28.5361   59.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5117   30.5265   55.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3984   26.6931   55.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7450   24.8704   53.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5973   24.0973   51.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1743   25.6996   49.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9050   28.0727   50.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0530   28.8498   52.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0120   31.2206   59.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6479   30.8242   58.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9808   34.1382   57.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9465   32.9010   58.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3128   34.0753   57.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2166   32.2893   56.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540   33.4936   55.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9611   32.2914   54.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5843   31.1903   55.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3829   30.9232   56.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7337   33.9006   55.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7023   34.0521   51.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3692   33.5896   51.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  1  0
 21 22  1  0
  5  6  2  0
 15 10  1  0
  6  1  1  0
 22 17  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-9787071584

> <smiles>
O=C(Nc1ccccc1)c1cccc(CN2CCN(c3cnccn3)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.68213

> <delta_g>
-20.525

$$$$
MCULE-8301864859
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   24.2220   33.8028   51.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1249   34.1072   53.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7827   33.9352   54.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5005   33.4584   54.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9191   33.2052   55.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6588   32.7776   55.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4077   32.7235   54.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5757   33.1602   53.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9263   33.3350   52.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8444   33.8432   50.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6706   34.0198   50.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6984   34.3953   49.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9756   34.4499   48.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4280   35.7029   47.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9789   35.6970   47.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2315   34.4979   47.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8237   35.0309   47.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9819   36.3807   46.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2659   36.7703   46.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6942   37.8921   46.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7579   32.4410   56.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6142   31.5194   56.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6386   30.1769   56.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1619   29.0313   56.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2048   27.7887   56.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7272   27.6791   58.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2075   28.8115   58.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1642   30.0551   58.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1243   34.4898   52.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4829   34.1627   55.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2115   33.1136   51.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7584   34.6416   50.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0663   34.4250   48.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4665   33.5864   47.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7229   36.5882   48.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8493   35.7189   46.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5329   33.9966   46.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3721   33.7382   47.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2324   34.4454   46.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2894   34.9714   48.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3450   31.9380   57.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3169   33.3777   56.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6604   32.0153   56.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7315   31.3325   55.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7514   29.1118   55.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8258   26.8948   56.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7604   26.6993   58.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6212   28.7250   59.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5451   30.9459   58.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 19 15  1  0
  9  1  1  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-8301864859

> <smiles>
O=C(NCCN1CCOC1=O)c1ccc2oc(CCc3ccccc3)nc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.35577

> <delta_g>
-10.001

$$$$
MCULE-8280047688
     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   23.1684   33.1230   54.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8147   32.8250   54.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3473   32.6451   55.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0813   32.7189   57.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3751   33.0115   57.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0106   33.2432   55.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2079   33.5206   55.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3780   33.6082   50.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1730   34.1158   51.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7828   33.9625   52.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5991   33.2960   53.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8250   32.7752   52.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2074   32.9233   50.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0759   34.0049   48.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7490   33.7418   49.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8887   33.6421   48.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5639   34.1481   47.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3790   35.7353   46.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0619   34.4411   47.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0543   32.3492   56.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5360   31.1844   55.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5876   30.0448   56.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2262   28.7450   56.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2927   27.6859   57.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7286   27.9151   58.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0978   29.1992   58.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5237   29.4183   60.0404 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0348   30.2610   57.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6019   32.5455   58.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9910   33.0838   58.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1104   34.6388   51.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4216   34.3756   53.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8944   32.2373   52.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5819   32.4977   50.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7369   34.1021   49.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0246   34.9761   47.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3906   33.1944   47.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5747   36.5339   47.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2681   35.5899   46.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5234   36.0174   46.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5647   33.6101   46.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4179   34.5506   48.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4966   31.3621   55.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1312   30.9486   54.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8875   28.5581   55.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0012   26.6724   56.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7800   27.0861   59.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3358   31.2696   58.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 17  1  0
 17 14  1  0
 14 15  1  0
 15 16  2  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6  1  1  0
 28 22  1  0
  4 29  1  0
  5 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-8280047688

> <smiles>
CCCNC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58874

> <delta_g>
-14.382

$$$$
MCULE-3208520034
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   21.2740   32.8734   54.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4040   33.4280   54.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9975   31.8608   55.8400 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4791   32.9057   57.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6357   33.1902   55.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8554   33.5679   55.3009 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6863   33.7227   54.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6083   34.0783   53.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1954   34.0936   51.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8217   33.7730   51.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9465   33.4605   52.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3647   33.4475   53.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6721   33.1698   54.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6590   31.3188   55.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5853   30.0036   56.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0695   29.9506   58.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1405   28.7506   58.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7234   27.5697   58.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2046   27.5922   56.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0970   28.8019   56.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4615   28.7452   54.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1376   27.6077   54.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5187   28.0378   53.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4044   29.3979   53.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9521   29.7903   54.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   31.4839   56.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9283   33.7218   57.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4096   32.8252   57.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9832   31.9590   57.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9333   34.3710   51.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5458   33.7913   50.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9049   33.2159   52.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0369   32.0555   56.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3050   31.1157   54.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3993   30.8802   58.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5268   28.7413   59.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8019   26.6183   58.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8745   26.6533   56.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3350   26.5663   54.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1639   27.3761   52.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9987   30.8416   54.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13  5  2  0
 20 15  1  0
 25 21  1  0
 12  7  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-3208520034

> <smiles>
Cc1nc2ncccn2c1C(=O)NCc1ccccc1-n1ccnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.61756

> <delta_g>
-15.251

$$$$
MCULE-8064126952
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.3293   29.6665   56.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0700   28.3069   56.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3384   27.3779   57.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8551   27.8382   58.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1059   29.1379   58.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8267   30.0276   57.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0285   30.6756   55.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7861   31.6522   53.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3766   30.6591   53.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4256   30.0532   54.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9938   30.0218   52.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840   30.9596   51.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199   30.0515   51.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8453   28.8457   51.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2137   27.5594   52.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0818   26.9751   53.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4368   25.7796   53.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193   25.7304   51.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6903   26.8110   51.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0922   31.3752   57.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3364   31.8278   57.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4757   31.5113   58.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7166   32.0308   57.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8015   32.8720   56.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9939   33.3718   56.4269 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6616   33.2005   56.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7512   34.0214   54.9969 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4208   32.6894   56.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6542   27.9744   55.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1451   26.3065   57.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0739   27.1019   59.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9653   31.1645   55.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3209   31.4126   55.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7845   29.1509   53.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4438   32.0437   51.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7556   31.1432   50.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7726   30.4701   52.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7936   29.2953   51.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0203   28.9190   50.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7873   28.8882   52.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4233   27.3803   54.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1535   25.0277   53.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174   24.8956   51.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3930   30.8558   59.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6194   31.7776   58.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5184   32.9607   55.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9 10  1  0
 10  7  1  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  9 11  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 12  1  0
 12 13  1  0
  6  1  1  0
 28 21  1  0
 13 11  1  0
 19 15  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-8064126952

> <smiles>
O=C(NCc1cccnc1Oc1ccc(F)c(F)c1)C1(Cn2cccn2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.32169

> <delta_g>
-11.512

$$$$
MCULE-8711642263
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9343   31.8498   57.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2536   29.6508   56.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0588   28.3111   56.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4364   27.6364   57.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9826   28.2404   58.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1528   29.6209   58.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7875   30.3575   57.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8166   30.3861   55.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9439   27.5239   51.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7215   28.2890   52.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8929   27.7547   52.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5951   28.4871   53.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1248   29.7371   54.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9417   30.1877   53.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2322   29.4927   52.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7862   32.2768   56.2264 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8867   33.0659   56.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1440   33.5248   57.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7994   33.3203   55.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1350   33.6819   55.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9456   33.9028   54.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4529   33.7644   53.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2689   33.9909   52.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7272   33.8334   50.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4109   33.4634   50.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5779   33.2345   51.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0991   33.3832   52.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2991   33.1626   54.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414   32.3080   57.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3927   32.1655   58.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3024   26.5447   57.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2745   27.6453   59.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5740   30.1337   59.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2466   26.8378   51.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3773   28.2265   50.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6372   26.9460   50.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2580   26.7708   52.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5151   28.0792   54.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5560   31.1678   53.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5706   31.9914   55.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5464   33.7922   56.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9965   34.1925   54.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3573   34.0061   49.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0267   33.3510   49.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2516   32.8579   53.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7  2  1  0
 28 19  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-8711642263

> <smiles>
Cc1ccc(Oc2ncccc2CNC(=O)c2ccc3nccnc3c2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.25159

> <delta_g>
-14.475

$$$$
MCULE-7097696579
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   20.8615   32.0524   55.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0681   32.4973   55.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9460   32.8270   54.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6572   32.6496   53.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9209   32.1433   54.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2582   29.7577   58.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2503   30.6722   59.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4238   32.0359   59.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6187   32.4941   58.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496   31.5884   57.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4568   30.2195   57.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8169   27.5225   58.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0664   28.4547   59.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0651   33.3056   53.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2447   33.7072   54.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3277   34.1733   53.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2416   34.2422   51.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0720   33.8465   51.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9862   33.3798   52.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4593   31.8300   54.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1745   30.6597   53.9927 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8357   30.7779   53.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2443   29.4421   52.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3390   28.4480   52.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3078   28.2279   53.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3202   29.3904   54.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7279   27.1444   52.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8777   26.5384   52.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9523   26.6302   50.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2781   32.8706   52.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1057   30.3131   60.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4069   32.7479   60.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7485   33.5699   58.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4623   29.5065   56.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5556   26.5462   58.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9835   27.8824   57.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7187   27.4180   57.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3183   33.6556   55.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2518   34.4870   53.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0967   34.6088   51.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0036   33.9017   50.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0644   33.0687   51.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1430   31.6160   55.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9079   32.6960   54.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1585   31.2137   54.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   31.4110   52.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475   29.0109   53.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6191   29.6331   52.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9222   28.8666   51.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0090   27.3129   54.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3206   28.1488   53.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   29.2725   55.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2743   29.3892   55.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4198   25.6512   52.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6946   26.9687   53.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  3  4  1  0
  4  5  2  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 24 25  1  0
 25 26  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 26 21  1  0
 19 14  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
M  END
> <name>
MCULE-7097696579

> <smiles>
COc1cccc(-c2nn(-c3ccccc3)cc2CN2CCC(C(N)=O)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.56625

> <delta_g>
-22.995

$$$$
MCULE-2812043585
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   22.9405   33.0560   56.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6713   32.7601   56.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6853   32.5994   57.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9239   32.7655   58.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7277   33.0398   57.3690 N   0  0  0  0  0  2  0  0  0  0  0  0
   21.3231   32.6182   53.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7230   33.1573   53.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4218   33.3149   54.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8199   33.8244   54.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4125   34.1404   53.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6543   33.9791   52.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9422   34.2157   51.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7805   33.8623   50.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8090   33.4280   51.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3369   33.4973   52.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5056   32.2560   58.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6336   30.8509   59.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1240   29.7967   58.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6752   30.1546   57.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1877   29.1829   56.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1399   27.8471   56.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5771   27.4825   57.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0650   28.4530   58.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9302   32.4669   54.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842   33.3346   53.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3298   31.6583   53.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4115   33.9452   55.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8826   34.5998   50.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6796   33.9354   49.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4151   32.9804   59.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6132   32.2883   58.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6931   30.6512   59.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0256   30.8044   60.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7072   31.2079   56.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8409   29.4713   55.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7575   27.0814   55.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5375   26.4289   58.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4053   28.1611   59.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  3  4  2  0
  4  5  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  7  1  0
  5  1  1  0
 15 11  1  0
 23 18  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  CHG  1   5  -1
M  END
> <name>
MCULE-2812043585

> <smiles>
Cc1c(-c2nc(CCc3ccccc3)n[n-]2)cnc2ccnn12

> <IC50[nM]>


> <minimizedAffinity>
-10.75431

> <delta_g>
-8.818

$$$$
MCULE-4371565859
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   17.3723   30.1882   53.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4619   30.0687   53.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3625   31.1404   54.7591 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2685   31.8795   54.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6552   31.3048   53.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421   28.2926   52.3673 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910   29.3077   51.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3961   29.4561   50.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682   27.2848   51.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0035   25.8648   51.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497   23.4784   47.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   23.8028   49.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0459   25.0204   49.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7161   24.8475   50.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0678   23.4784   50.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6483   22.8412   49.7618 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798   31.4855   55.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5407   32.2175   55.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6210   32.5078   56.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7427   33.1919   55.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8012   33.6048   54.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7359   33.3399   53.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6141   32.6559   54.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5287   30.3076   56.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2074   29.0030   56.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4301   27.9098   57.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9812   28.1017   58.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3143   29.3853   58.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0927   30.4805   58.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2366   29.2878   53.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8326   28.2489   53.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1367   27.4564   50.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5729   27.3696   51.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4038   25.6328   52.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0806   25.8273   52.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4975   22.9503   47.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2671   24.4042   47.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1384   22.8333   47.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6077   25.9548   49.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6264   22.9914   51.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7623   32.2347   56.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5831   32.1926   57.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5827   33.4050   56.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6875   34.1393   54.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7777   33.6695   52.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7746   32.4563   53.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7757   28.8421   55.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1698   26.8958   56.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1532   27.2404   59.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7529   29.5367   59.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3627   31.4903   58.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 10  9  1  0
  9  6  1  0
  6  7  1  0
  7  8  2  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  3  4  1  0
  4  5  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  5  1  1  0
 23 18  1  0
 29 24  1  0
  2 30  1  0
  6 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-4371565859

> <smiles>
Cn1cc(CCNC(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.64713

> <delta_g>
-14.542

$$$$
MCULE-3642866491
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   24.6725   33.9996   51.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3622   33.5453   51.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8033   33.2850   53.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5629   33.4736   54.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8669   33.9168   53.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4322   34.1734   52.7789 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9995   33.2069   55.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7424   33.1902   55.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8540   32.8968   57.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1092   32.6976   57.6351 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8749   32.9166   56.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6740   32.7562   58.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3457   31.2815   58.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5600   30.5311   59.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2597   29.1685   59.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7482   28.5536   58.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4604   27.2457   58.2264 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5328   29.2742   57.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8318   30.6370   56.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3040   34.2603   50.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8131   33.4594   49.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1532   34.1764   48.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9057   35.0611   48.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5409   34.1606   47.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3222   33.6076   46.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5775   32.5455   45.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1425   32.8501   46.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2909   33.5783   47.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7716   33.3924   50.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7645   32.9313   53.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4847   34.0706   54.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9129   33.1183   59.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8225   33.3472   57.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9670   31.0211   60.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   28.5851   60.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1291   28.7737   56.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6643   31.2104   56.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0547   34.9586   50.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7228   33.3386   49.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2917   32.4691   49.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3882   35.2280   48.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2799   34.0863   47.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7218   32.5433   44.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8945   31.5534   46.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6623   33.4629   45.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5041   31.9584   46.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 22 21  1  0
 21 20  1  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  9 10  2  0
 10 11  1  0
  4  5  1  0
  5  6  2  0
 28 24  1  0
  6  1  1  0
 11  7  1  0
 19 13  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-3642866491

> <smiles>
O=C1OCCN1CCNc1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.39354

> <delta_g>
-15.835

$$$$
MCULE-4308977909
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   17.9350   28.1936   54.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2575   29.5321   54.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9574   30.1629   55.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2991   29.4686   56.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9416   30.0313   57.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2379   29.2594   58.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8954   27.9165   58.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498   27.3599   57.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9384   28.1094   56.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2954   27.4956   55.2818 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0313   25.2463   50.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8042   25.9920   51.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1380   25.3785   52.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8343   26.0850   53.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2054   27.4294   53.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8557   28.0298   51.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1595   27.3280   50.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   31.5844   54.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4411   32.4494   54.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5832   31.8330   54.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0351   33.1548   54.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1089   33.1606   52.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4428   33.5511   53.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7632   33.7082   54.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0694   34.0967   54.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5842   34.2071   53.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5431   33.8279   52.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6774   33.7823   51.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9679   30.0893   53.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2108   31.0978   57.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7393   29.7119   59.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1307   27.2931   59.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9792   26.2939   57.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3215   24.5615   50.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4791   25.9615   49.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   24.6688   49.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8515   24.3314   52.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0968   25.5772   54.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1366   29.0776   51.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8904   27.8320   49.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539   31.0518   54.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1647   33.7143   53.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4958   33.6102   54.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1809   32.1522   52.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8173   33.8992   52.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6565   34.3042   55.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888   33.4389   50.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342   33.0861   50.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5117   34.7871   50.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10  1  1  0
 27 23  1  0
  9  4  1  0
  2 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 25 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-4308977909

> <smiles>
Cc1ccc(-c2cc(C(=O)NCCc3ncnn3C)c3ccccc3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.91294

> <delta_g>
-11.119

$$$$
MCULE-9286022486
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   22.9163   31.7463   58.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5867   30.7818   58.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036   31.9288   58.5102 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4744   32.8862   57.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8920   32.8996   55.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6152   33.8421   52.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5598   34.1773   53.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0800   33.8796   55.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8705   33.3919   54.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5089   33.3217   53.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8414   34.7101   47.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3088   34.4087   49.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7155   34.3980   50.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7519   34.0116   51.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9003   33.8031   50.7565 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6163   34.0539   49.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8973   30.8826   59.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2932   29.9042   58.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1295   28.5601   58.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5438   27.6553   57.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1104   28.0852   56.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2616   29.4256   56.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8448   30.3303   56.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7684   29.8995   54.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7375   29.9044   53.7738 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2712   31.1676   54.7625 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7657   29.1169   54.2451 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1242   32.8126   58.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5669   32.7763   57.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2022   33.8316   57.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0094   33.5560   55.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6234   31.8668   55.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9180   35.3056   47.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6153   35.2797   47.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6419   33.7701   47.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6713   34.6360   50.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6003   30.3507   59.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0895   31.3371   59.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4658   28.2158   59.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4235   26.6014   58.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6465   27.3676   55.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9513   31.3876   56.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 23  2  0
  9 10  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 10  6  1  0
 23 18  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 23 42  1  0
M  END
> <name>
MCULE-9286022486

> <smiles>
Cc1cc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)o2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.80095

> <delta_g>
-12.269

$$$$
MCULE-7773111677
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   21.0721   32.5023   55.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2918   32.7520   54.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4544   32.5673   53.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6514   33.2395   53.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6170   33.5163   54.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8778   33.9751   54.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1744   34.1636   53.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2142   33.9044   52.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9479   33.4457   52.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5395   34.1124   50.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7547   33.8981   50.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5929   34.2239   48.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2950   34.6063   48.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8757   35.0033   47.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6048   34.5602   49.7489 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8509   31.8760   55.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0584   29.2705   58.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3615   30.0744   59.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5027   31.4553   59.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3448   32.0378   58.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0493   31.2444   57.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9009   29.8604   57.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5052   27.2994   57.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8871   27.9132   58.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7915   32.7669   56.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3814   33.3721   55.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6389   34.1886   55.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1733   34.5197   52.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1805   33.2459   51.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0785   35.7581   47.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7351   35.4264   46.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5001   34.1220   46.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5523   31.1002   55.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0679   32.6444   56.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4896   29.6205   60.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7395   32.0856   60.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4529   33.1263   58.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6567   29.2289   56.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9349   26.3828   57.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8800   27.9948   56.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4052   27.0458   56.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  8  9  2  0
 21 22  2  0
 22 17  1  0
  9  4  1  0
 15 10  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
M  END
> <name>
MCULE-7773111677

> <smiles>
COc1cccc(CNC(=O)c2cccc(-c3noc(C)n3)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.41784

> <delta_g>
-9.618

$$$$
MCULE-3782799151
     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   24.1207   33.7802   52.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9639   34.0282   53.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5206   33.8184   54.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2278   33.3492   54.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3779   33.0833   53.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8213   33.3110   52.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3253   35.0117   47.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5858   34.5645   48.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7811   34.5165   49.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5986   34.0104   50.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8544   33.7629   50.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8463   34.1287   49.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9899   32.5846   54.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2753   32.3518   53.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6015   32.3791   55.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3348   31.7579   55.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5424   30.5035   56.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1589   30.5742   57.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3347   29.4222   58.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8909   28.2003   58.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0580   27.0935   58.7476 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2722   28.1086   56.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0940   29.2600   56.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9870   34.3925   53.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1913   34.0233   55.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8764   33.1883   55.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1440   33.1199   51.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7717   35.9620   47.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2808   35.1557   46.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7287   34.2515   46.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2254   32.6736   56.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213   32.4644   56.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8279   31.4908   54.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5054   31.5447   58.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8210   29.4810   59.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9250   27.1343   56.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6001   29.1926   55.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  5  6  2  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  6  1  1  0
 23 17  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 15 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 23 37  1  0
M  END
> <name>
MCULE-3782799151

> <smiles>
Cc1nc(-c2cccc(C(=O)NCc3ccc(F)cc3)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.33169

> <delta_g>
-13.262

$$$$
MCULE-3695131890
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   23.5208   33.1284   55.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2823   32.8991   56.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5569   32.6439   57.6121 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8729   32.7096   57.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4773   33.0056   56.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3384   34.0507   51.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1149   33.5053   52.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8595   33.2082   53.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8201   33.4486   54.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0478   33.9960   53.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3029   34.2930   52.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1707   34.2390   47.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7927   33.5163   49.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6006   32.3060   49.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6775   34.3778   50.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6238   32.3300   58.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1849   32.4655   58.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7942   31.2357   57.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9577   30.0434   58.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6346   28.9233   57.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   27.6115   58.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1885   29.0005   56.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0701   30.2610   55.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3636   31.3986   56.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5184   30.1912   54.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7796   28.7172   53.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7414   27.9476   55.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3005   32.9177   55.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3437   33.3064   51.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8873   32.7786   53.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8204   34.1951   54.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2744   34.7224   52.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6669   35.1878   48.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8562   33.6118   47.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2645   34.4444   47.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8606   35.3731   50.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7956   31.2956   59.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7870   33.0394   59.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5252   32.5815   59.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0891   33.3485   57.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7663   27.7744   59.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9573   26.9455   57.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7419   27.1501   57.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4444   30.4277   54.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9681   30.9071   53.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0008   28.3403   53.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7494   28.5916   53.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7256   27.5965   55.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3557   27.0352   55.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
  3  4  1  0
  4  5  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 24 18  1  0
 27 22  1  0
  2 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-3695131890

> <smiles>
CC(=O)Nc1ccc(-c2cn(CCc3nc(C)c4c(n3)CCC4)nn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.26885

> <delta_g>
-14.356

$$$$
MCULE-1789269903
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.9152   29.5541   52.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9077   29.1968   53.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5586   29.0764   53.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1102   27.7280   52.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7135   27.3029   51.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4081   25.9765   51.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6372   25.5904   53.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0948   26.7477   53.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8783   25.0932   50.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8874   23.7103   50.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988   22.8554   49.9670 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8961   23.4426   48.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8794   24.8167   48.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3642   25.6683   49.6258 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9695   30.1172   54.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3122   29.4265   56.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1206   28.0305   56.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923   27.3129   57.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8606   27.9782   58.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0669   29.3653   58.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5392   30.0055   59.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7567   31.3808   59.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5071   32.1337   58.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   31.5112   57.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7996   30.1164   57.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8348   29.8802   53.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1346   28.6789   52.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5342   30.3719   52.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8355   29.4170   53.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6127   29.6788   52.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096   23.2892   51.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4858   22.8065   48.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4556   25.2323   47.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7371   30.8783   54.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9677   30.5559   55.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7496   27.5008   55.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2378   26.2241   57.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0725   27.4080   59.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7406   29.4100   60.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1241   31.8667   60.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6776   33.2203   58.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8498   32.1237   56.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  7  2  0
  7  8  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8  4  1  0
 25 16  1  0
 14  9  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-1789269903

> <smiles>
CN(Cc1nc(-c2cnccn2)no1)Cc1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.50737

> <delta_g>
-15.691

$$$$
MCULE-4553915935
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.7053   31.0565   59.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3824   28.8749   56.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4584   27.6679   57.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9470   27.5951   58.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3608   28.7464   59.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2717   29.9213   58.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7904   30.0214   57.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9173   28.0239   53.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7943   29.2985   52.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953   30.4229   53.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7178   30.2757   54.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8426   29.0072   55.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4382   27.8833   54.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5347   26.1058   53.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   27.0078   52.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598   32.2860   58.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7863   32.5378   57.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1613   32.4575   57.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9155   32.7394   56.8924 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0434   33.0087   55.8874 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7398   32.8992   56.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4698   33.3222   54.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7367   33.9053   54.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1889   34.2224   53.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3920   33.9555   51.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1383   33.3780   52.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6666   33.0792   53.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4519   32.4488   53.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2568   31.6192   52.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0341   31.0275   60.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1133   26.7514   57.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3772   29.4160   51.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003   31.4241   53.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0379   31.1676   55.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5342   26.8786   55.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5699   26.1389   54.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5306   26.3953   52.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7597   25.0853   52.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7300   32.2738   58.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7293   33.0922   59.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5715   32.1897   58.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8287   33.0702   55.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3802   34.1145   55.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1781   34.6843   52.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7501   34.1993   50.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5118   33.1539   51.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0162   30.5961   52.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4277   32.0169   51.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1763   31.6057   51.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 20 21  1  0
  6  7  2  0
 12 13  2  0
 13  8  1  0
  7  2  1  0
 21 17  2  0
 27 22  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-4553915935

> <smiles>
COc1cccc(-c2cnnc(NCc3cnn(-c4ccccc4OC)c3)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.07015

> <delta_g>
-19.313

$$$$
MCULE-4297826596
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.0940   28.2942   55.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1794   27.2340   56.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6185   27.4692   58.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9472   28.7648   58.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3890   29.1794   59.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5466   30.5619   59.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9148   31.3089   60.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2345   30.9322   58.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8451   29.8018   57.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4224   29.6055   56.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2041   28.6730   53.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6266   28.0759   54.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5967   27.1788   54.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407   26.7963   53.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930   27.6788   52.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8448   27.1668   51.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6620   25.7960   50.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1370   24.9901   51.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7679   25.4594   53.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2182   32.2827   57.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4342   32.6035   56.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3007   32.9655   55.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4278   33.2774   54.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6876   33.2281   55.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7672   33.5276   54.6288 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8434   32.8731   56.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7185   32.5619   57.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8979   26.2153   56.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6982   26.6510   58.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3451   30.4430   55.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2666   26.7316   55.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6465   28.7621   52.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4812   27.8441   50.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1553   25.3643   50.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9931   23.9033   51.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3174   32.4205   57.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2221   32.9598   58.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3020   33.0036   55.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3190   33.5606   53.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8465   32.8375   57.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8378   32.2819   58.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  8  9  1  0
  9 10  2  0
 19 14  1  0
 10  1  1  0
  9  4  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 20 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 26 40  1  0
 27 41  1  0
M  END
> <name>
MCULE-4297826596

> <smiles>
O=C(Nc1ccccn1)c1ccc2oc(=O)n(Cc3ccc(F)cc3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.91024

> <delta_g>
-18.226

$$$$
MCULE-1342327338
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.1513   30.8724   58.3692 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4624   30.2156   59.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8696   30.7310   60.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   28.8340   59.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8296   28.7149   58.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4988   27.5321   57.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0949   27.6018   56.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0406   28.8455   55.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3667   30.0342   56.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7617   29.9290   57.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6152   28.9489   54.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4608   29.0191   53.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2583   28.9187   53.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7305   28.8742   52.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4298   27.4647   52.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5075   26.4035   52.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2038   25.1119   52.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8271   24.9226   51.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   25.9204   50.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401   27.1643   50.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2991   32.2865   58.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4733   33.5634   54.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4023   33.2047   55.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7343   32.8701   56.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7352   32.5662   57.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3840   32.6042   57.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0543   32.9497   55.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0540   33.2531   54.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5502   26.5705   58.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8170   26.6809   55.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3091   31.0103   55.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062   28.9280   54.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8046   29.4665   52.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4862   29.2870   51.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8079   26.5892   53.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   24.2638   53.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5878   23.9007   50.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9745   27.9920   50.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5475   32.7748   59.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485   32.6565   57.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3822   33.8678   54.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6968   32.6911   53.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1264   34.3944   53.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7902   32.8461   56.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0118   32.2948   58.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9985   32.9821   55.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7788   33.5322   53.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 21  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8  9  1  0
  9 10  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 10  1  1  0
 10  5  1  0
 20 15  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-1342327338

> <smiles>
Cc1ccc(Cn2c(=O)oc3ccc(C(=O)NCc4cccnc4)cc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.55677

> <delta_g>
-15.871

$$$$
MCULE-9921774000
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   21.8341   32.6914   56.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1551   32.4966   57.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5952   32.9980   55.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4782   33.0274   54.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7402   33.3099   54.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9558   33.7373   55.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0084   34.0574   54.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8428   33.9695   52.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6127   33.5694   52.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5556   33.2450   53.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4396   33.4976   50.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7230   32.5745   50.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8082   32.8266   48.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5886   33.9411   48.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9548   34.3329   49.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6985   32.7029   57.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6449   28.1868   54.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1883   28.5193   56.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2418   27.5398   57.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7110   27.8310   58.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1187   29.1433   58.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6094   29.7032   59.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8801   31.0285   59.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5591   31.3541   58.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0703   30.1545   57.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5900   29.8334   56.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0755   32.5083   58.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5622   31.5287   57.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8243   33.3058   57.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0805   33.8203   56.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9735   34.3805   54.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6828   34.2157   52.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5825   32.9399   52.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1563   31.7398   50.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5870   35.2092   50.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7800   32.9447   57.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8640   33.4604   58.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7112   27.6155   54.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4439   29.1167   54.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3814   27.5845   54.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9076   26.5178   56.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7578   27.0549   59.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7524   29.1968   60.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2849   31.7197   60.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5301   30.6128   55.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
 16  1  1  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 10  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 25 21  1  0
 10  5  1  0
 15 11  1  0
  2 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-9921774000

> <smiles>
Cc1ccc2[nH]cc(CN(C)C(=O)c3cccc(-n4cnnc4)c3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.60704

> <delta_g>
-10.191

$$$$
MCULE-4685737060
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.7324   33.0505   55.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4801   32.8145   56.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5668   32.5513   57.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8091   32.6046   57.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5902   32.9157   56.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2871   33.4993   51.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5770   34.0415   52.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2475   34.2064   53.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6230   33.8573   54.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3239   33.3235   54.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6638   33.0873   53.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3140   32.4052   53.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9105   32.7377   48.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9126   32.5863   49.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874   31.8559   49.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5822   33.3641   50.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3825   32.2086   58.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2478   30.7808   58.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4643   30.0678   59.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8773   30.5201   60.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1667   28.7093   59.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7429   28.6709   58.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3154   27.5446   57.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9125   27.7025   56.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9456   28.9688   55.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3839   30.0974   56.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7773   29.9092   57.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0696   34.3426   51.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2698   34.6124   53.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   34.0007   55.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9713   32.2320   54.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5894   33.0454   52.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3996   31.4422   52.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9072   32.8893   48.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1811   33.6052   47.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   31.8290   47.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7151   33.9138   50.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5050   32.6540   59.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4792   32.6048   57.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2922   26.5609   57.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5657   26.8283   55.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6225   29.0709   54.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4133   31.0907   55.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3  4  2  0
  4  5  1  0
 10 11  2  0
 11 12  1  0
 11  6  1  0
  5  1  1  0
 27 18  1  0
 27 22  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-4685737060

> <smiles>
CC(=O)Nc1cccc(-c2nc(Cn3c(=O)oc4ccccc43)no2)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.8398

> <delta_g>
-14.074

$$$$
MCULE-6926901131
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   17.9356   28.1528   54.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2736   29.4880   54.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9779   30.1074   55.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3107   29.4019   56.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9602   29.9476   57.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2525   29.1632   58.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8938   27.8249   58.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2382   27.2852   57.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9347   28.0465   56.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2843   27.4458   55.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0057   25.2590   50.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7855   25.9903   51.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1035   25.3693   52.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8059   26.0630   53.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1989   27.4018   53.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8645   28.0100   51.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1624   27.3210   50.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3239   31.5300   54.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4887   32.4016   55.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5844   31.7730   54.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0754   33.1067   54.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0783   33.1791   52.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4462   33.5478   53.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8742   33.5700   54.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1808   33.9974   54.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5269   34.2136   53.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4707   33.9514   52.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4513   34.0958   51.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9927   30.0522   53.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2384   31.0118   57.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7634   29.6026   59.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1240   27.1918   59.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9529   26.2229   57.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2846   24.5827   50.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4658   25.9840   49.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6946   24.6738   49.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7997   24.3265   52.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0558   25.5493   54.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1625   29.0536   51.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057   27.8310   50.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2123   30.9717   54.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2118   33.7375   53.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6146   33.4482   54.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1233   32.1959   52.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7351   33.9598   52.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5181   34.5543   53.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3090   35.1552   50.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4052   33.7409   50.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6249   33.5017   50.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10  1  1  0
 27 23  1  0
  9  4  1  0
  2 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 26 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-6926901131

> <smiles>
Cc1ccc(-c2cc(C(=O)NCCc3nncn3C)c3ccccc3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.70293

> <delta_g>
-11.508

$$$$
MCULE-7275024880
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   23.1088   32.5695   57.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8321   33.0484   56.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0028   33.6400   56.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2006   33.8691   54.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1380   33.3999   54.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2204   32.8596   55.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8178   33.3777   52.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8413   32.4976   52.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5393   32.4821   50.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2249   33.3530   50.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1747   34.2123   50.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4929   34.2495   51.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7322   34.9857   49.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0240   34.5141   48.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0648   33.4768   48.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8907   33.4319   57.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7510   33.1077   58.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8409   32.6462   58.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2373   31.3591   58.8587 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3746   30.4270   59.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3523   29.0449   58.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7740   29.0870   57.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7632   30.2779   56.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2320   30.3032   55.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7081   29.1415   54.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7154   27.9522   55.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2455   27.9334   56.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2484   26.7779   57.6054 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7918   32.5965   58.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7609   31.5447   57.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3099   31.8131   52.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806   31.7978   50.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2566   34.9447   52.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4914   35.3638   48.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7714   34.0820   47.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4595   33.7950   56.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2114   34.2751   58.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1744   31.0480   58.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7372   30.3208   60.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3512   30.8293   59.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3821   28.6623   58.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7146   28.3895   59.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1752   31.1981   57.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271   31.2428   54.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2905   29.1645   53.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3043   27.0326   55.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  5  6  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6  2  1  0
 27 22  1  0
 12  7  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-7275024880

> <smiles>
O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NCCc1ccccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.57337

> <delta_g>
-13.99

$$$$
MCULE-7007491773
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.4672   32.5149   57.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3865   33.7847   58.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2202   33.8105   58.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5937   32.5949   58.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3737   31.8039   58.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0390   30.4179   57.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3144   29.4336   58.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0295   28.0964   58.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4786   27.7305   57.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2187   28.6986   56.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6771   28.3210   55.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4320   29.2773   54.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7358   30.5880   54.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2489   30.9895   55.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4997   30.0673   56.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5095   32.0644   56.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5093   33.1553   56.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8483   33.6481   52.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6698   33.1363   52.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5623   32.9800   54.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6269   33.3418   54.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8045   33.8571   54.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9160   34.0141   52.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4837   33.7208   49.8371 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.9684   33.8571   50.3834 S   0  0  0  0  0  6  0  0  0  0  0  0
   24.8509   32.7649   49.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5465   35.1916   50.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1042   34.6068   58.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8401   34.6879   59.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7608   29.7277   59.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2378   27.3353   59.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2439   26.6742   57.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4458   27.2639   54.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0095   28.9985   53.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5496   31.3508   53.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0327   31.6884   55.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779   31.2867   57.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4979   32.8831   56.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1432   34.1029   56.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321   32.8582   52.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6378   32.5708   54.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6448   34.1390   55.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8378   34.4228   52.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8300   33.6608   50.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  5  1  1  0
 15  6  1  0
 15 10  1  0
  2 28  1  0
  3 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  CHG  1  24  -1
M  END
> <name>
MCULE-7007491773

> <smiles>
[NH-]S(=O)(=O)c1ccc(CCn2ccnc2-c2cccc3cccnc23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.21884

> <delta_g>
-8.576

$$$$
MCULE-4545679922
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.0242   30.0455   57.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3874   29.2421   58.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0562   27.8883   58.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568   27.3240   57.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9842   28.1089   56.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   29.4694   56.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2829   27.6179   55.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3908   28.0082   53.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1354   28.8607   53.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4671   27.2608   53.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196   27.6426   51.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4887   26.9877   50.8745 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168   25.9416   51.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9645   25.5595   52.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7906   26.2028   53.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3526   31.5196   57.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9725   32.1680   56.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2062   32.0375   53.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2430   32.5358   53.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1704   32.6056   55.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2892   33.0924   55.8304 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0955   33.3626   54.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3903   33.9018   54.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0160   34.0919   53.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3646   33.7524   52.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0727   33.2122   52.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4647   33.0276   53.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9356   29.6796   59.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3468   27.2606   59.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   26.2548   57.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0282   30.0962   55.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6005   26.8708   55.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8939   28.5034   51.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1273   25.3726   50.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3870   24.6989   53.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4326   31.6469   57.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7763   32.0073   58.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3418   33.0465   56.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4369   31.4160   55.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3783   31.6396   53.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8359   32.8560   52.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6140   31.2370   52.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9048   34.1705   55.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0314   34.5132   53.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8759   33.9122   51.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5571   32.9442   51.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5  6  2  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  6  1  1  0
 27 22  1  0
 15 10  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-4545679922

> <smiles>
Cn1c(CCc2cccc(NC(=O)c3cnccn3)c2)nc2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-11.42947

> <delta_g>
-11.116

$$$$
MCULE-9069555342
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.1064   29.9772   55.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5010   29.3928   54.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1117   28.0731   54.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2999   27.3498   55.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9072   27.9149   56.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1055   27.1475   57.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7303   27.6662   58.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1670   28.9795   58.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7679   29.4869   59.7084 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9855   29.7762   57.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3479   29.2514   56.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4614   27.3584   53.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2249   27.7764   51.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5949   26.8521   51.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4145   25.8396   51.8874 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7404   24.6430   51.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9175   26.0895   53.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9257   30.8232   53.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4539   31.7261   54.0829 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5079   31.3873   55.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9835   32.1930   55.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7587   33.1496   53.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1061   33.5382   54.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1486   33.6998   53.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4824   33.9169   53.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4206   34.0410   52.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0059   33.9415   51.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6624   33.7174   51.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7290   33.5898   52.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3392   29.9622   53.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7608   26.1029   57.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8736   27.0383   59.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3381   30.8182   57.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5277   28.7587   51.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4132   24.0622   52.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8645   24.9181   50.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4295   24.0364   50.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8940   25.4146   54.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3881   29.9383   53.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0763   30.5093   52.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6684   31.3412   52.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7791   33.3770   52.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9784   33.7247   54.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9962   34.4887   55.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4265   32.7409   55.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7887   33.9890   54.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4802   34.2162   53.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7250   34.0381   50.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3354   33.6386   50.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 19 20  1  0
 20 21  2  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 29 24  1  0
 11  1  1  0
 17 12  2  0
 11  5  1  0
  2 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-9069555342

> <smiles>
CN(CCc1ccccn1)C(=O)c1cc(-c2cnn(C)c2)nc2ccc(F)cc12

> <IC50[nM]>


> <minimizedAffinity>
-10.73311

> <delta_g>
-13.864

$$$$
MCULE-2188635943
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   17.9786   28.2223   54.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4191   29.5218   53.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1048   30.1465   55.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983   29.4588   56.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1568   29.9766   57.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3865   29.2190   58.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8731   27.9336   58.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1453   27.4118   57.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9065   28.1443   56.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2166   27.5562   55.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0069   25.3299   50.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7975   26.0598   51.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1764   27.3891   50.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   28.0773   51.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2306   27.4700   53.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8341   26.1326   53.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1226   25.4398   52.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4855   31.5576   54.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8271   32.4668   55.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6459   31.7556   54.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2347   33.0783   53.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3177   33.1666   52.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5997   33.5180   53.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9456   33.5090   54.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1890   33.9125   54.8768 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6693   34.1759   53.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7036   33.9249   52.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2328   30.0527   53.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5704   30.9936   57.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9699   29.6371   59.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0382   27.3282   59.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7487   26.3884   57.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2829   24.6615   50.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697   26.0563   49.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6882   24.7365   49.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9143   27.8988   49.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1860   29.1202   51.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0885   25.6192   54.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8172   24.3981   52.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1003   30.9553   53.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4379   33.7954   53.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7131   33.3065   54.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4032   32.1910   52.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0290   33.9518   52.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2879   33.2108   55.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7764   34.0276   51.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10  1  1  0
 27 23  1  0
  9  4  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-2188635943

> <smiles>
Cc1ccc(-c2cc(C(=O)NCCn3cnnc3)c3ccccc3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.79111

> <delta_g>
-12.859

$$$$
MCULE-3190055453
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5009   32.1350   57.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0767   30.7671   57.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2202   29.7557   58.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7165   28.6913   57.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6908   27.4048   58.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2714   28.9869   56.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7192   28.1398   55.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3750   28.7520   54.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5601   30.0609   54.1599 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1330   30.8908   55.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5027   30.3385   56.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7458   27.9220   53.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0903   26.7130   53.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5072   25.9568   52.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911   26.4282   51.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2059   27.5797   51.0459 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7625   28.2911   52.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3225   32.2405   54.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4488   32.5335   53.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6483   33.0035   54.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8304   33.3676   53.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346   33.3527   52.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8471   33.7112   51.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0274   34.0809   52.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0977   34.0953   53.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0423   33.7534   54.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5257   32.2148   59.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5036   32.3362   57.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   32.8683   57.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6936   27.5444   59.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7816   26.8620   58.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5776   26.8261   58.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   26.3578   54.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9940   25.0100   52.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1316   25.8315   50.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2667   29.2336   51.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7087   32.9800   55.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7229   31.6252   53.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1615   33.3263   53.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3500   33.8866   55.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9507   32.1733   55.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7961   33.0626   51.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7625   33.6932   50.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0478   34.3958   54.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1566   33.7852   55.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8  9  2  0
  9 10  1  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10 11  2  0
 11  2  1  0
 11  6  1  0
 17 12  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-3190055453

> <smiles>
Cc1nn(C)c2nc(-c3cccnc3)nc(NCCc3ccncc3)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.27189

> <delta_g>
-9.504

$$$$
MCULE-8215689769
     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   23.1678   31.6689   58.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7904   30.6374   58.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8776   31.8923   58.5107 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7445   32.8373   57.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0117   33.0480   55.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6226   33.8716   52.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6084   34.2091   53.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1727   33.9617   55.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9493   33.4942   54.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5304   33.3983   53.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6335   34.4767   47.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1635   34.2684   49.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6087   34.2570   50.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6986   33.9922   51.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8412   33.8533   50.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4992   34.0277   49.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1028   30.8608   59.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3562   30.0334   58.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1580   28.6644   58.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4866   27.8910   57.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0058   28.4649   56.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2076   29.8277   56.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8812   30.6053   56.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3707   27.5908   55.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2712   27.9389   54.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7285   26.9343   53.3082 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4791   28.2593   53.5175 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4672   29.0192   53.9136 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4532   32.8186   58.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8067   32.6408   57.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6293   33.7449   57.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2329   33.8125   56.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5595   32.0943   55.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114   34.8784   47.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2752   35.1895   47.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6181   33.5177   47.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5558   34.4175   50.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7793   30.2080   59.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3746   31.3377   59.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5334   28.1948   59.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3343   26.8171   57.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359   30.2934   55.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0390   31.6776   56.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 21 22  1  0
 22 23  2  0
  9 10  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 10  6  1  0
 23 18  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
M  END
> <name>
MCULE-8215689769

> <smiles>
Cc1cc(-c2nnc(CCC(=O)NCc3ccc(OC(F)(F)F)cc3)o2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.67768

> <delta_g>
-10.673

$$$$
MCULE-3679491761
     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   19.2661   29.4902   56.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1353   28.1318   56.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5549   27.6722   57.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0985   28.5893   58.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2567   29.8982   58.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8614   30.3482   57.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0450   31.7190   56.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9726   32.5631   57.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2497   31.9514   55.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0420   32.9187   54.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3642   33.2746   54.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4825   33.5291   54.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6864   33.8470   54.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7429   33.9027   52.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5861   33.6359   52.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4044   33.3227   52.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7724   29.9467   54.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2011   28.8320   53.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4132   29.7704   53.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4066   28.8486   53.9159 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8538   23.8258   50.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2176   25.1526   51.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4427   25.2097   52.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7462   26.4279   53.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8410   27.5729   52.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5473   27.4278   51.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5079   28.5806   50.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2488   26.2170   50.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   27.4296   55.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4571   26.6120   57.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4220   28.2337   59.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0269   31.9301   58.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8132   33.2726   57.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0235   33.1191   57.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0422   32.3602   56.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5083   30.9789   55.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3983   32.4415   54.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5681   33.8374   55.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4156   33.4798   56.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5847   34.0522   54.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6806   34.1518   52.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6310   33.6814   51.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5696   30.5270   54.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8689   30.5519   54.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0622   28.0644   53.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6568   23.1074   51.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524   23.9348   50.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6847   23.4598   50.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288   26.5123   54.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4756   29.5250   50.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4072   28.5618   49.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6120   28.5005   49.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  2  0
 18 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
  6  1  1  0
 16 11  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END
> <name>
MCULE-3679491761

> <smiles>
Cc1ncc(C(=O)NCc2cccnc2N(C)CCc2ccccn2)c(C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.184

> <delta_g>
-15.547

$$$$
MCULE-2977082412
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.6999   30.4839   51.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6857   30.8918   52.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3969   29.7825   53.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1523   28.7376   53.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9563   29.1537   52.1588 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9907   31.4288   49.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4256   31.2456   50.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6492   31.7549   51.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4938   32.5000   50.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0062   33.8039   51.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0001   33.7457   52.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8264   33.4786   53.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8518   33.4568   54.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0544   33.7097   55.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2075   33.9779   54.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1543   33.9883   53.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3884   29.6084   54.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9945   29.2274   55.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9261   27.8701   56.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4741   27.4309   57.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1044   28.3384   58.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1993   29.6952   57.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8492   30.5855   58.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9656   31.9382   58.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323   32.4182   57.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7816   31.5456   56.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6441   30.1648   56.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2174   31.8852   52.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9657   31.6010   52.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3566   31.8750   50.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8899   32.7592   49.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0350   33.9824   50.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3385   34.6192   50.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8868   33.2865   52.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9402   33.2442   55.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0714   33.6911   56.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0823   34.2021   52.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8364   30.5525   54.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7222   28.7911   54.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4319   27.1485   55.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4097   26.3691   57.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5349   27.9866   59.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732   30.2082   59.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4777   32.6223   59.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215   33.4854   57.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3645   31.9423   55.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3  4  1  0
  4  5  2  0
 16 11  1  0
  5  1  1  0
 27 18  1  0
 27 22  1  0
  2 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-2977082412

> <smiles>
O=C(NCCc1cccnc1)c1cn(Cc2cccc3ccccc23)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.75723

> <delta_g>
-11.547

$$$$
MCULE-8617884790
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   23.4423   33.4549   54.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5670   33.3267   55.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2835   33.1447   56.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4352   33.1594   55.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1491   33.3564   54.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1525   33.2796   52.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4876   33.6708   53.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5808   34.1710   53.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9939   33.6468   50.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5118   36.8230   47.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9508   35.6588   48.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7448   35.0872   47.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2516   34.0041   48.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9681   33.5270   49.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1591   34.1582   49.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6653   35.2045   49.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6569   32.9432   57.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3311   32.4470   57.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2166   31.1570   57.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5341   30.8833   59.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4020   29.5873   59.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9385   28.5712   58.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5913   28.8447   57.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1096   27.8598   56.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7564   28.0728   55.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8834   29.3339   54.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3508   30.3886   55.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7198   30.1528   56.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4903   33.3649   56.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3000   32.7242   51.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5611   32.7640   50.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6808   34.4441   51.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8773   37.5814   48.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3440   36.4810   46.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7258   37.2607   46.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1910   35.4848   46.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3032   33.5294   48.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6008   32.6673   50.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2366   32.2133   58.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6291   33.8854   58.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8873   31.6895   59.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6626   29.3645   60.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8436   27.5466   59.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0104   26.8376   57.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5995   29.5377   53.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4322   31.3975   55.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  9  1  0
  9  6  1  0
  6  7  1  0
  7  8  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  3  4  1  0
  4  5  1  0
 15 16  2  0
 16 11  1  0
  5  1  2  0
 28 19  1  0
 28 23  1  0
  2 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-8617884790

> <smiles>
Cc1cccc(CNC(=O)c2cc(COc3cccc4cnccc34)on2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.67927

> <delta_g>
-10.188

$$$$
MCULE-9409306369
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.5407   33.4455   54.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7736   33.2718   53.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3339   33.5182   51.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6588   33.9264   51.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4170   34.1141   52.9593 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8504   33.8706   54.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   32.8679   57.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0834   32.8062   57.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8509   33.0366   56.7065 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9753   33.1945   55.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7167   33.0815   56.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6432   32.6660   58.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3877   27.1722   57.9515 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6850   28.4761   58.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2190   28.9900   59.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5297   30.3483   59.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3034   31.1958   58.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7667   30.6527   57.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4573   29.2939   56.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2799   34.2115   50.6474 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3496   34.6329   49.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4060   33.6652   48.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7468   33.6676   47.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9780   32.9030   46.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1663   32.8923   45.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1220   33.6830   46.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9015   34.4499   47.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7144   34.4618   48.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7276   32.9408   53.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7332   33.3906   51.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4716   34.0203   55.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7976   33.2732   57.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8544   32.9710   59.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3957   28.3305   60.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9544   30.7584   60.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5895   31.3028   56.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0358   28.8729   56.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2967   34.1334   50.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270   34.6496   49.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6374   35.6362   49.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1956   32.6486   48.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6574   33.9923   47.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1597   32.2805   46.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1110   33.7185   45.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7219   35.0732   47.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 12  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4  5  1  0
  5  6  2  0
 10 11  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 11  7  1  0
  6  1  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-9409306369

> <smiles>
Fc1ccc(Cc2noc(-c3ccc(NCCc4cnccn4)nc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.82767

> <delta_g>
-16.01

$$$$
MCULE-3114418035
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   24.6365   33.9640   51.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3233   33.5129   51.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7771   33.2533   53.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5431   33.4586   54.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8354   33.9270   54.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3854   34.1862   52.8011 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9944   33.1955   55.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7411   33.1663   55.9298 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8678   32.8875   57.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1292   32.7097   57.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8820   32.9266   56.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6973   32.7419   58.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3619   31.2685   58.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5520   30.5097   59.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2374   29.1501   59.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7311   28.5476   58.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4290   27.2428   58.2530 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5308   29.2788   57.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8443   30.6385   57.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1393   34.2534   50.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2168   33.9416   49.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6429   34.4322   47.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7839   35.3151   47.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8922   36.4808   47.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1501   36.9543   47.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8054   36.1098   48.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9587   35.1282   48.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7186   33.3616   50.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7434   32.8872   53.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4575   34.1004   54.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9498   33.0896   59.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8447   33.3423   57.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9512   30.9905   60.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3893   28.5592   60.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1277   28.7891   56.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6854   31.2211   56.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0767   34.6510   50.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2611   33.6055   49.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6791   33.1566   48.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3519   34.2070   48.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8038   34.9185   47.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9031   33.4979   47.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358   36.9402   46.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5735   37.8849   46.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 21 20  1  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  9 10  2  0
 10 11  1  0
  4  5  1  0
  5  6  2  0
 27 23  1  0
  6  1  1  0
 11  7  1  0
 19 13  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-3114418035

> <smiles>
Cn1ccnc1CNc1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.80877

> <delta_g>
-14.349

$$$$
MCULE-9859012947
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   20.5650   31.4993   53.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2820   30.7895   52.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0158   32.6712   53.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   33.3415   54.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3918   33.1535   53.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2520   33.3702   54.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5533   33.8255   54.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9946   34.0624   53.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1402   33.8262   51.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8465   33.3462   52.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6239   34.1251   50.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8654   34.6603   49.4978 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6605   34.7167   48.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8831   34.2232   48.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8645   33.8503   50.0005 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.2730   30.9467   53.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3816   29.5725   54.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6817   29.5928   55.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9136   32.9722   58.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5014   31.5630   58.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   30.5342   58.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3503   29.2304   58.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6529   28.9355   57.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2139   27.5247   57.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3788   29.9657   56.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7915   31.2724   56.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9948   30.0839   52.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5639   30.2366   51.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8276   31.5131   51.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9020   33.1816   55.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2291   33.9971   55.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0145   34.4349   52.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1903   33.1215   51.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3519   35.1166   47.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6343   30.8462   52.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8503   31.6397   54.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4407   29.3365   54.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9393   28.8074   53.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9548   33.1132   59.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9061   33.1663   57.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1821   33.6706   57.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3092   30.7536   59.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5705   28.4274   59.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0487   26.9937   58.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2785   27.5414   56.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9936   27.0077   56.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5567   32.0812   56.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 18  1  0
 18 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 10  2  0
 25 26  2  0
 26 20  1  0
 10  5  1  0
 15 11  1  0
  2 27  1  0
  2 28  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 26 47  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-9859012947

> <smiles>
Cc1ccc(C)c(OCCN(C)C(=O)c2cccc(-c3ncn[n-]3)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59177

> <delta_g>
-11.063

$$$$
MCULE-5435587578
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   23.5296   33.4550   54.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7384   33.2696   53.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2688   33.5150   51.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5831   33.9513   51.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3678   34.1282   52.7551 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8336   33.8807   53.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8884   32.8600   57.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1574   32.8046   57.6983 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8974   33.0206   56.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9965   33.2048   55.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7462   33.1335   55.9277 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   32.6958   58.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3856   27.2147   58.0697 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7044   28.5155   58.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4934   29.2942   56.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8250   30.6497   56.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3717   31.2275   58.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5717   30.4211   59.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2390   29.0660   59.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1766   34.1970   50.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7758   33.2717   49.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8664   33.9376   48.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2355   34.0385   47.5327 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6869   33.8007   46.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0419   34.0343   46.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3112   34.4042   47.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2126   34.4049   48.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6973   32.9303   53.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6526   33.3645   50.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780   34.0274   54.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8791   33.3011   57.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9686   33.0286   59.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0677   28.8452   56.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6575   31.2698   56.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9932   30.8611   60.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3990   28.4379   60.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8433   34.9669   50.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4393   32.3945   49.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7320   32.9714   49.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2865   33.3425   47.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4651   34.9576   48.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0885   33.4863   45.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7567   33.9504   45.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3131   34.6634   47.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 12  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  4  5  1  0
  5  6  2  0
 10 11  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 11  7  1  0
  6  1  1  0
 27 23  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-5435587578

> <smiles>
Fc1ccc(Cc2noc(-c3ccc(NCCn4cccn4)nc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.60033

> <delta_g>
-14.896

$$$$
MCULE-9486559078
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   21.6418   32.8286   57.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5431   33.8361   58.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4736   31.5476   58.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0537   33.6167   52.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7797   33.3214   52.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3061   33.1610   53.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0274   32.8518   53.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8492   32.7534   55.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9201   32.9481   56.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2041   33.2728   55.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3317   33.3603   54.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4625   33.6551   53.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0839   33.8993   51.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4517   34.0293   49.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1364   35.4850   47.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5585   35.3641   49.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0410   31.3415   59.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6292   29.8913   59.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0679   29.2357   58.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8530   27.8618   58.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3363   27.6037   57.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2017   28.8191   56.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   29.8250   57.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6700   28.9394   55.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4370   30.1941   54.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9138   30.2804   53.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6212   29.1228   52.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8502   27.8728   53.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3725   27.7784   54.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6551   30.7368   57.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1877   32.6908   53.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8514   32.5191   55.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0511   33.4461   56.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8142   33.0768   51.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5802   34.8483   51.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3881   33.7567   49.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9860   33.3579   49.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0793   35.7878   47.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7490   36.2438   47.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2544   34.5169   47.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8687   31.6000   60.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1661   31.9827   59.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5139   29.3261   59.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8430   29.8977   60.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0871   27.0840   58.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6458   30.9017   57.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6659   31.1111   55.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7323   31.2665   52.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2097   29.1963   51.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6194   26.9592   52.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5517   26.7894   54.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 14  1  0
 14 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 23  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 11  6  1  0
 23 19  2  0
 29 24  1  0
  3 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-9486559078

> <smiles>
COCCc1nc2ccc(C(=O)NCCc3cnn(-c4ccccc4)c3)cc2o1

> <IC50[nM]>


> <minimizedAffinity>
-10.33237

> <delta_g>
-14.144

$$$$
MCULE-6411393894
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.0307   29.8664   54.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9815   29.4567   54.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7584   30.0364   52.9463 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5852   31.0457   52.5667 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5958   31.4430   53.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8494   30.8773   54.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6967   31.4360   59.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3932   32.1248   58.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9283   31.4296   57.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7601   30.0223   57.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3005   29.2654   56.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1101   27.8760   56.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3945   27.2253   57.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8727   27.9536   58.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0557   29.3408   58.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5248   30.0543   59.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4560   32.4762   53.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7941   33.4044   54.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1425   33.0530   54.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2684   33.4239   53.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123   33.7943   54.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5470   34.1594   53.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2911   34.1395   52.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0568   33.7790   51.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0199   33.4210   52.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3213   28.6465   54.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0714   31.9784   60.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5184   33.2168   58.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858   31.9906   56.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7293   27.2954   55.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2419   26.1395   57.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1108   27.4339   59.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7603   29.5132   60.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8261   32.5773   52.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8448   34.4238   53.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0178   33.3369   54.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2534   33.6031   55.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1768   31.9692   54.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6609   33.7902   55.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0928   34.4200   51.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9132   33.7836   50.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5  6  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 15 10  1  0
  6  1  1  0
 25 20  1  0
  2 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-6411393894

> <smiles>
c1ccc2c(-c3cnnc(NCCc4cnccn4)n3)cccc2c1

> <IC50[nM]>


> <minimizedAffinity>
-11.18782

> <delta_g>
-12.38

$$$$
MCULE-1675173076
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.5926   31.5904   53.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171   31.2800   52.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6435   30.3256   53.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8923   29.7108   54.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904   30.0595   54.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8579   31.0138   54.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3189   29.3809   56.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   27.9847   56.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3840   27.2783   57.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168   27.9554   58.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0247   29.3424   58.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4733   30.0021   59.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7039   31.3764   59.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4955   32.1094   58.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0471   31.4691   57.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7877   30.0766   57.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5532   32.5067   52.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0791   33.3378   54.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5524   33.0220   54.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2616   34.0228   54.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7751   33.9178   53.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4810   34.1152   52.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5676   34.0205   51.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3850   33.2671   51.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4789   33.5649   53.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2139   28.9209   54.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7981   27.4443   55.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2364   26.1886   57.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9987   27.3952   59.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6453   29.4245   60.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0497   31.8782   60.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6832   33.1932   58.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8911   32.0623   56.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8592   32.5887   51.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   33.1631   54.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0230   34.3874   53.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6771   31.9296   54.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7884   33.4931   55.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2653   35.0215   51.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0123   33.5173   50.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4397   33.6351   51.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3948   32.1910   51.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
 19 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  5  6  2  0
 25 21  1  0
  6  1  1  0
 16  7  1  0
 16 11  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-1675173076

> <smiles>
O=C1OCCN1CCNc1nncc(-c2cccc3ccccc23)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.41777

> <delta_g>
-10.963

$$$$
MCULE-6361194536
     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   19.0096   30.2147   54.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7093   28.7277   54.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2625   28.6077   56.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4812   27.4497   57.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9796   27.5664   58.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2388   28.8292   58.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0030   29.9893   58.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5212   29.8606   56.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1770   30.9567   55.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9873   29.9501   52.9229 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3289   28.5821   52.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7132   30.7642   53.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3571   31.9360   53.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6630   30.4167   52.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6647   31.0202   51.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9037   32.8387   49.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2825   32.3969   51.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1785   30.3925   53.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3430   29.3179   52.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4315   31.7309   53.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0229   32.8632   53.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4525   33.2598   53.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3477   33.5395   54.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6633   33.9165   54.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0960   34.0271   53.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2124   33.7659   52.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8967   33.3895   52.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6267   28.5327   54.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1553   28.0017   54.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2673   26.4621   56.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1706   26.6608   58.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6310   28.9058   59.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1950   30.9820   58.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2405   31.4540   56.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9426   31.7458   55.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4776   27.9864   53.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5122   28.1456   51.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2549   28.5808   51.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3147   31.1842   53.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9985   29.5403   52.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9614   30.4483   50.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6973   30.9622   50.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1901   33.6710   49.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7958   33.1781   49.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4321   32.0089   49.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4892   28.3631   53.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4440   29.2550   51.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2196   29.5268   51.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1247   31.5908   52.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4168   32.0975   52.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3941   33.7550   53.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0325   32.4664   54.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0106   33.4612   55.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3592   34.1265   55.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1339   34.3203   52.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5519   33.8564   50.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2018   33.1928   51.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 14  1  0
 14 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12  1  1  0
  1 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
 27 22  1  0
  8  3  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END
> <name>
MCULE-6361194536

> <smiles>
COCCN(C)C(=O)C1(N(C)CCc2ccccc2)Cc2ccccc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.54676

> <delta_g>
-14.42

$$$$
MCULE-8150167076
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   23.8799   33.9140   49.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8968   33.1300   50.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8968   32.9256   51.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8810   33.5140   52.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8135   34.2926   52.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230   34.5095   50.7403 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7851   33.3548   47.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0151   33.3135   46.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2070   34.6016   46.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7832   34.7143   47.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9051   34.1488   48.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9164   34.0489   48.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1626   34.0357   47.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5984   34.5247   46.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9578   33.3514   54.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0380   32.9538   55.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7087   33.0051   56.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9819   33.4100   56.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1521   33.6430   54.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0694   32.6285   57.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5433   32.7304   57.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8744   31.9433   58.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3440   30.6180   58.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303   29.4755   58.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9539   28.2472   58.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3917   28.1491   57.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3066   29.2784   56.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7822   30.5074   56.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1139   32.6677   49.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1198   32.3006   52.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6027   34.7695   52.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0007   32.3465   48.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7067   33.2950   45.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3879   32.4158   46.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8244   35.4608   46.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3588   34.5932   45.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6211   35.7657   48.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8360   34.1944   48.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5441   33.6367   49.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8559   34.4710   48.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3453   31.5901   57.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4281   33.3364   58.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2597   33.7892   57.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2006   32.2985   56.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6130   31.7620   59.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0287   32.5353   59.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8763   29.5469   59.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0223   27.3557   59.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0155   27.1810   56.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8641   29.2011   55.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7156   31.3952   56.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 13  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
  5  6  2  0
 11  7  1  0
  6  1  1  0
 19 15  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-8150167076

> <smiles>
NC(=O)[C@@H]1CCCN1c1ccc(-c2nc(CCCc3ccccc3)no2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.16305

> <delta_g>
-14.682

$$$$
MCULE-9287592956
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.9561   33.3019   55.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1982   32.8941   56.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8280   32.4662   57.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2165   32.4129   57.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9743   32.7802   56.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3592   33.2247   55.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1728   33.5941   54.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3627   34.1566   54.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6760   34.2520   53.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6532   33.7480   52.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6627   33.2967   53.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4449   33.5986   50.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2843   34.7067   50.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0854   34.5339   48.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0449   33.2519   48.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2038   32.1417   48.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4027   32.3145   50.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2633   33.6800   54.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8283   32.5499   53.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6065   32.2819   54.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6728   31.7627   54.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9254   30.4129   54.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8867   29.5031   54.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1967   28.9290   56.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7606   29.7051   57.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0545   29.1233   58.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7812   27.7767   58.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2505   26.9912   57.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9712   27.5828   56.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0997   32.9118   56.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2295   32.1713   58.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7187   32.0820   58.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0716   32.7208   56.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3153   35.7222   50.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9607   35.4112   48.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8876   33.1166   47.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1727   31.1289   48.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5278   31.4328   51.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6830   31.8677   53.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4507   32.9415   52.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8700   30.0491   54.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9314   30.0461   54.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8235   28.6782   54.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9711   30.7711   57.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4926   29.7180   59.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0098   27.3211   59.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5390   26.9607   55.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 19  1  0
 19 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6  1  1  0
 11  7  1  0
 29 24  1  0
 17 12  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-9287592956

> <smiles>
O=C(COc1ccccc1-c1nnc(-c2ccccc2)o1)NCc1cccnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.66686

> <delta_g>
-18.742

$$$$
MCULE-2169508145
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   25.3064   33.5380   56.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2114   33.2902   55.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1259   32.7716   56.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7471   33.1208   55.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7654   32.0515   56.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8943   31.6682   57.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3997   31.4473   58.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3505   32.5130   57.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0621   33.5207   54.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1180   34.1063   53.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0157   34.3063   52.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8577   33.9057   51.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8108   33.2945   52.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9167   33.0937   53.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7253   34.0991   49.9728 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8124   33.5214   49.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0722   34.0087   47.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1587   34.8747   48.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5620   34.9354   49.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2784   32.7551   58.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8231   32.2401   60.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1691   30.3074   58.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5982   29.5740   57.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4328   28.1826   57.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9081   27.5090   55.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5360   28.2191   54.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6836   29.6037   54.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2087   30.2785   55.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4926   34.0767   56.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6702   33.1995   54.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7447   32.4239   56.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9970   31.1423   55.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5096   31.4179   59.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6825   30.5084   57.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1951   33.4462   58.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3801   32.1452   57.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0312   34.4105   53.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8434   34.7778   51.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9032   32.9725   51.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1013   32.6011   54.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0237   32.8045   49.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5454   33.7718   46.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6273   35.4421   47.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0427   33.5210   59.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4056   33.1721   58.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2577   32.7317   60.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8953   29.6376   58.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2963   30.5709   58.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   27.6161   57.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7883   26.4159   55.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1262   27.6872   53.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3861   30.1660   53.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3180   31.3726   55.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6  7  1  0
  7  8  1  0
 14  9  1  0
  8  3  1  0
 19 15  1  0
 28 23  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END
> <name>
MCULE-2169508145

> <smiles>
O=C(c1ccc(-n2cccn2)cc1)N1CCC(CO)(Cc2ccccc2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.48378

> <delta_g>
-16.369

$$$$
MCULE-6721147624
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   23.7139   33.5213   53.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9156   33.2385   52.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4247   33.4260   51.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7292   33.8833   51.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5096   34.1762   52.4132 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9951   33.9883   53.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2789   33.1949   57.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5481   32.8902   57.4401 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2047   32.9815   56.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2663   33.3543   55.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0697   33.5178   55.8105 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1970   33.2402   58.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0624   29.1281   58.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5156   29.9317   59.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8817   31.2612   59.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7981   31.8071   58.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3462   30.9917   57.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9810   29.6658   57.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3835   27.1435   57.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6748   27.8202   58.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1880   34.0948   50.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6614   33.1530   49.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8264   33.7199   47.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2659   33.9230   47.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7627   33.3098   46.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0518   33.4217   45.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8416   34.1659   46.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3671   34.7676   47.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0790   34.6560   48.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8889   32.8692   52.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7966   33.2129   50.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6397   34.2229   54.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3387   33.8116   57.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5351   33.7334   59.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5857   29.5195   60.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2393   31.8854   60.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2786   31.3981   56.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6251   29.0380   56.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9577   26.1543   57.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6588   27.7315   57.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3087   27.0212   57.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8425   34.8515   49.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2096   32.2024   49.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5918   32.9883   49.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3592   33.0219   46.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3470   34.7099   47.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0754   32.7060   45.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.8995   34.2983   46.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0628   35.3591   48.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 12  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  1  0
  5  6  2  0
 10 11  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11  7  1  0
  6  1  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-6721147624

> <smiles>
COc1ccc(Cc2noc(-c3ccc(NCCc4cnccn4)nc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.37813

> <delta_g>
-13.021

$$$$
MCULE-6323517500
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.5977   30.6649   56.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6407   29.9866   55.4726 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7788   30.4461   54.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7137   31.4299   54.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1792   31.6002   55.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4673   27.8272   57.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8701   29.0065   57.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2160   28.7955   59.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   29.7702   60.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6219   31.0246   59.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3008   31.3571   58.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9061   30.3355   57.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9494   29.9462   53.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7890   28.4265   53.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5816   30.6290   53.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0438   32.7414   55.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1222   33.0694   54.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4331   33.3284   55.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4442   33.6013   54.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1586   33.6229   52.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8602   33.3608   52.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8439   33.0885   53.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5713   33.3398   51.0642 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5152   33.6479   50.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2632   33.5993   48.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8624   34.1114   50.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2126   33.8636   52.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821   26.9922   57.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6123   28.1028   56.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3122   27.5222   56.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1969   27.7615   59.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9340   31.8307   60.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3543   32.4007   58.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4802   30.2002   52.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7547   28.1013   54.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8553   28.1368   52.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6417   27.9483   52.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2336   30.8027   54.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6648   31.5913   52.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8625   29.9841   52.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4104   33.6298   55.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5432   32.4471   56.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6658   33.3162   56.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4682   33.7996   54.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8223   32.8884   52.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6219   33.0855   50.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6370   33.6339   50.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7790   35.2077   50.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  1  2  1  0
  2  3  2  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
  3  4  1  0
  4  5  2  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 12  7  1  0
  5  1  1  0
 22 17  1  0
 27 20  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-6323517500

> <smiles>
Cc1cnccc1-n1nc(C(C)C)nc1Cc1ccc2c(c1)NC(=O)CO2

> <IC50[nM]>


> <minimizedAffinity>
-10.6783

> <delta_g>
-11.495

$$$$
MCULE-6855487986
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   23.1279   32.8454   56.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7639   32.6822   56.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600   32.1995   57.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7240   32.0514   57.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6969   32.4548   57.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4655   34.0206   52.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5920   34.1908   53.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2328   33.7684   54.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9181   33.3855   54.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4061   33.5263   53.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3687   34.3398   51.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9806   32.3997   46.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1595   32.3707   47.6837 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5819   33.7327   48.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5290   33.7427   49.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8482   33.1929   50.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6932   32.2370   50.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9756   31.4861   48.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3036   31.8174   57.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0204   30.3594   57.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3064   29.4285   58.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8801   29.8308   59.8925 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0214   28.0740   58.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4355   27.6281   57.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1415   28.5432   56.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4340   29.8932   56.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1453   30.7575   55.5931 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0144   32.8916   55.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9848   35.2281   51.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3059   34.5119   51.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0729   32.4220   47.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0127   33.2973   46.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9685   31.5016   46.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0963   34.1789   47.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6851   34.3106   48.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4052   33.1198   48.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8257   34.7840   49.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5945   32.6127   51.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5647   31.5081   50.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7798   32.8344   50.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8914   30.8914   48.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0974   30.8573   48.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3555   32.0300   59.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4951   32.3945   57.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2582   27.3588   59.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2067   26.5609   57.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6805   28.2011   55.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  3  4  1  0
  4  5  2  0
  9 10  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 10  6  1  0
  5  1  1  0
 26 20  1  0
  2 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END
> <name>
MCULE-6855487986

> <smiles>
CN1CCC(Cc2noc(-c3cn(Cc4c(F)cccc4F)nn3)n2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.27646

> <delta_g>
-13.045

$$$$
MCULE-8130844885
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.0011   32.9322   56.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7637   32.8411   57.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9653   32.4725   58.3106 N   0  0  0  0  0  2  0  0  0  0  0  0
   21.7164   32.3391   57.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7291   32.6088   56.4720 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3922   34.0590   52.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2123   34.2256   53.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7621   33.8656   54.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4845   33.3290   54.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6623   33.1518   53.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1170   33.5148   52.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9581   34.4496   50.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9928   34.8272   48.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5373   33.8104   49.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   31.9431   58.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2400   30.5240   58.5365 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4285   29.6345   59.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7839   29.8820   60.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0838   28.3278   59.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6789   28.5115   57.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2274   27.5170   57.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8588   27.8904   55.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9520   29.2339   55.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4107   30.2228   56.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7655   29.8268   57.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8439   33.0371   57.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2221   34.6443   53.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4150   34.0052   55.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6554   32.7264   53.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4658   33.3702   51.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5428   35.6675   49.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8124   35.1992   48.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2289   34.3513   48.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7499   33.0795   49.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4034   33.3062   49.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6786   32.2276   59.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6483   32.4614   58.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1601   26.4712   57.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4926   27.1281   55.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6605   29.5086   54.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4852   31.2747   55.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 12  1  0
 12  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  4  5  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 25 16  1  0
 25 20  1  0
  2 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  CHG  1   3  -1
M  END
> <name>
MCULE-8130844885

> <smiles>
CCOc1ccc(-c2c[n-]c(Cn3c(=O)oc4ccccc43)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.90697

> <delta_g>
-12.73

$$$$
MCULE-7724762118
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   23.2500   33.0786   55.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2451   33.0235   56.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8320   32.7412   58.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5490   32.5210   58.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6476   32.5711   57.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9526   32.8597   56.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3723   34.2371   50.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1032   33.9426   51.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0975   34.1269   52.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8112   33.8390   54.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5429   33.3685   54.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018   33.2075   53.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2102   32.7060   53.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8700   33.4936   52.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3062   32.3384   57.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6083   31.6360   56.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6419   30.1472   56.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0102   29.7838   58.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9761   28.4591   58.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5605   27.4634   57.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1856   27.7902   56.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2275   29.1244   56.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8546   29.3784   54.7049 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5636   29.0906   53.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9320   29.5275   52.4908 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8160   30.0879   53.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7327   30.0457   54.3539 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3030   33.1952   56.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5907   32.6926   58.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1125   35.0471   50.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7640   33.3343   49.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4379   34.5460   49.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0923   34.4931   52.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5874   33.9818   54.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0448   32.6464   54.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4793   33.3973   53.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0883   31.7074   53.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8414   32.6404   58.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5649   31.9810   56.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0938   31.8338   55.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3319   30.5673   58.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2775   28.2042   59.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5262   26.4167   58.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8518   26.9942   55.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5297   28.5650   53.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0333   30.5460   52.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  5  6  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  8  1  0
  6  1  1  0
 22 17  1  0
 27 23  1  0
  2 28  1  0
  3 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-7724762118

> <smiles>
Cc1ccc(-c2ccnc(NCc3ccccc3-n3cncn3)n2)c(C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.60719

> <delta_g>
-11.17

$$$$
MCULE-5567910339
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.3195   31.4101   57.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4898   30.4240   58.8519 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0208   29.2639   58.2771 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5780   29.5703   57.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9821   28.6895   56.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7776   27.5006   56.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6216   29.3392   54.8508 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8235   30.7240   54.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3636   31.4883   55.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7425   30.9074   56.8481 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0371   28.5618   53.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1060   28.9771   52.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5231   28.2279   51.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8549   27.0453   51.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7768   26.6252   53.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1410   25.4824   53.3024 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3524   27.3649   54.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6777   32.8429   58.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1782   33.0398   58.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5823   33.5824   56.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9451   32.7305   57.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7711   31.8260   57.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8371   33.7000   50.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2228   33.6907   52.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8830   33.3309   52.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3134   33.2902   53.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0771   33.5985   54.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4228   33.9445   54.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9928   33.9853   53.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5261   31.1983   53.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5028   32.5675   55.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6300   29.9125   52.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5949   28.5768   50.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949   26.4515   50.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2694   27.0071   55.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1512   33.2262   59.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3807   33.3881   57.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5261   32.3700   59.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3584   34.0916   58.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8664   34.2878   56.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9333   33.7166   50.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5279   32.7971   50.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5007   34.5932   50.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2696   33.0770   51.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2554   33.0129   53.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0391   34.1872   55.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0538   34.2510   53.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 20  1  0
 20 21  1  0
 21 22  2  0
 21 19  1  0
 19 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 10  1  1  0
 10  4  1  0
 17 11  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-5567910339

> <smiles>
Cc1ccc(NC(=O)CCc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.66669

> <delta_g>
-14.731

$$$$
MCULE-7457355738
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   22.5684   33.5138   55.8919 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9911   32.7495   56.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9961   32.0506   57.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2132   33.7489   51.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0207   34.0295   53.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5030   33.9585   54.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1697   33.6089   54.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3624   33.3288   53.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8768   33.3971   52.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9147   34.1232   49.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8137   33.8399   50.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0242   33.6881   50.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   32.9135   58.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5940   32.7587   57.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1882   31.3079   57.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6268   30.8927   56.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4100   31.9526   55.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2865   29.6862   55.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4482   28.7869   56.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814   27.4495   56.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4513   26.8884   58.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9053   27.8804   58.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8988   29.0170   58.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2732   30.3430   58.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7540   30.6041   60.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7184   34.0768   56.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0738   34.3090   52.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1531   34.1802   55.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3090   33.0511   53.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2276   33.1734   51.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9243   34.4353   49.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3516   34.9272   48.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8117   33.2140   48.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3556   32.1522   58.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2281   33.9359   58.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0022   33.1904   58.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4073   33.2804   56.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2119   32.9210   55.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3104   32.0327   54.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5505   31.6727   54.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7965   26.9188   56.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0206   30.2058   60.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7239   30.1088   60.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8667   31.6873   60.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 24 15  2  0
 23 19  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-7457355738

> <smiles>
CC(=O)c1ccc(NC(=O)CCc2c(C)nn3cnnc3c2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.69718

> <delta_g>
-11.369

$$$$
MCULE-5661099314
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.4406   31.4230   58.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0415   31.1451   59.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6005   30.4848   57.5041 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7094   32.8521   58.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8818   32.6737   58.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1938   32.7817   57.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9076   32.8179   56.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0108   33.0112   55.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7060   32.9338   55.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4833   32.9065   54.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8049   32.8527   57.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5059   33.2781   53.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7683   33.8828   53.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2821   34.1826   52.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5347   33.9001   51.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2724   33.3246   51.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7569   33.0143   52.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8962   29.2219   57.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2418   29.0125   56.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8059   27.9037   55.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386   28.4156   54.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2100   29.7602   54.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965   30.1244   55.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4296   27.6642   53.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1811   28.2304   52.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5270   27.4691   51.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1370   26.1716   51.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4189   25.6850   52.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0502   26.3976   53.7126 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2171   30.6826   56.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0139   33.4553   58.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7963   33.2815   57.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1466   32.7891   59.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3648   31.6887   58.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6434   33.4633   58.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5921   32.8866   55.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4566   33.8043   54.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4967   32.0084   54.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3573   34.1222   54.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2772   34.6418   52.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9396   34.1306   50.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6769   33.1127   50.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7585   32.5610   52.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6046   28.4056   57.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1561   29.2343   58.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9430   26.8487   55.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4963   29.2612   51.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3214   27.8921   50.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6186   25.5481   50.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1103   24.6566   52.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  2  0
 22 23  1  0
 11  6  1  0
 23 19  1  0
 17 12  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-5661099314

> <smiles>
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cc(-c2ccccn2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.58592

> <delta_g>
-15.877

$$$$
MCULE-9560176549
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.0984   28.4951   55.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3265   27.4402   56.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8102   27.6863   58.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0763   29.0109   58.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5490   29.6478   59.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6334   30.9731   59.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2434   31.1920   58.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8666   30.0466   57.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3806   29.8199   56.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7823   29.0966   53.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5800   28.2650   54.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8429   27.1160   54.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2318   26.8196   53.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1448   25.7320   53.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4587   25.4572   51.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4948   26.6164   51.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8627   26.2781   49.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5223   25.1657   49.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4432   24.0184   49.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0917   24.3012   51.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2210   32.5545   57.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3483   32.8012   56.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0747   33.0192   55.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1121   33.2530   54.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4302   33.2706   55.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7091   33.5588   53.8940 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.7195   33.0569   56.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6822   32.8218   57.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1240   26.4065   56.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9789   26.8547   58.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8192   29.1089   60.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2254   30.6526   55.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7226   26.4537   55.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7752   27.7394   52.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0213   26.4429   52.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165   24.8012   53.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3826   26.1041   53.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392   27.4497   51.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5466   26.8918   50.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8020   26.0281   49.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9666   27.1529   49.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3859   23.7558   50.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9825   23.1874   49.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9835   23.4117   51.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528   24.5388   51.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2630   32.7251   57.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3433   33.2451   58.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0338   33.0057   55.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8887   33.4226   53.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7627   33.0732   56.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9129   32.6517   58.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  2  0
 20 15  1  0
  9  1  1  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-9560176549

> <smiles>
O=C(NCCN1CCOCC1)c1ccc2cnn(Cc3ccc(Cl)cc3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.50603

> <delta_g>
-20.11

$$$$
MCULE-6454345644
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.2437   30.7875   59.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2776   28.6584   56.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4964   27.4101   57.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9628   27.2729   58.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2090   28.3991   59.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9953   29.6132   58.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433   29.7798   57.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1162   26.6314   52.4567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.7533   27.9727   53.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7736   29.2311   52.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2930   30.3125   53.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7848   30.1315   54.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7658   28.8680   55.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2439   27.7898   54.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3974   31.5574   58.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9771   32.9017   58.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3352   32.9650   56.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4679   33.3109   56.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1833   33.1840   55.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9231   32.7904   54.7562 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3608   32.6427   56.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1667   33.4638   53.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8598   33.3894   52.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8414   33.6693   51.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1064   34.0173   52.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4445   34.1010   53.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4682   33.8217   54.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6526   31.0922   60.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2851   26.5124   56.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3822   29.3710   51.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3168   31.3103   52.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1950   30.9943   55.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2225   26.7858   55.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0628   31.7386   59.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9132   30.9803   58.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8889   33.0214   58.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5006   33.7081   58.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8456   33.1105   52.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6167   33.6151   50.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8784   34.2377   51.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7235   33.8825   55.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  2  0
 20 21  1  0
  6  7  2  0
 13 14  2  0
 14  9  1  0
  7  2  1  0
 21 17  1  0
 27 22  1  0
  1 28  1  0
  3 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 27 41  1  0
M  END
> <name>
MCULE-6454345644

> <smiles>
Clc1cccc(-c2cnnc(NCCc3nc(-c4cccnc4)no3)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.70804

> <delta_g>
-12.701

$$$$
MCULE-5817407072
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.9266   30.4469   59.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2685   30.1495   58.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0922   31.1236   57.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4707   30.5142   56.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0660   31.1193   54.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4591   30.3418   54.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2523   28.8997   54.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6461   28.3427   55.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2593   29.1573   56.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7716   28.9001   57.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7893   27.6049   58.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5649   28.0592   53.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2021   26.7504   53.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5544   25.9352   52.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2570   26.4270   51.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5988   27.7357   51.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2483   28.5547   52.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3509   32.4811   54.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4609   33.0562   54.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7943   32.9802   54.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9841   33.3505   53.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2122   33.6657   54.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2967   34.0250   53.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1050   34.0655   52.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8923   33.7474   51.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8147   33.3741   52.6498 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2635   30.1472   60.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8719   29.8885   59.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1321   31.5254   59.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1286   30.7460   53.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7868   27.7869   59.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8991   27.0206   58.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6952   27.0452   58.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4283   26.3639   54.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2787   24.9050   53.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522   25.7821   50.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3565   28.1236   50.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5110   29.5886   51.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7099   33.1428   55.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5635   32.5128   53.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2334   34.1212   53.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7491   33.6665   55.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9311   31.9326   55.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3054   33.6206   55.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9436   34.3621   51.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8013   33.8000   50.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  5  6  2  0
  6  7  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  9  4  1  0
 26 21  1  0
 17 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
M  END
> <name>
MCULE-5817407072

> <smiles>
Cc1nn2c(NCCc3cnccn3)cc(-c3ccccc3)nc2c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.88396

> <delta_g>
-13.956

$$$$
MCULE-8291173910
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5765   31.1496   59.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4978   29.0834   57.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5642   27.8292   57.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9740   27.6644   58.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072   28.7720   59.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2335   29.9941   59.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8334   30.1851   57.8049 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2171   29.8095   53.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2957   28.5066   53.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137   28.2660   54.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0603   29.3185   55.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9822   30.6236   55.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5637   30.8649   53.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7018   31.0391   51.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8263   30.1811   51.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4931   32.3785   58.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5713   32.6072   57.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9593   32.6766   58.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6489   32.8988   57.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7094   32.9862   56.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4447   32.8052   56.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0803   33.2334   54.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1516   33.1089   53.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5423   33.3573   52.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8551   33.7300   52.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7703   33.8526   53.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0311   34.2114   52.8729 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3997   33.6093   54.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8689   31.1352   60.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2763   26.9488   57.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0290   27.6622   52.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7717   27.2296   55.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2559   31.4734   55.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5077   31.8986   53.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3029   31.6281   51.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3686   30.4350   50.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1113   31.7179   50.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5319   32.3738   58.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6025   33.1902   59.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4258   32.5598   59.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5036   32.8164   56.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1144   32.8154   53.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8121   33.2582   51.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1648   33.9258   51.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1375   33.7111   55.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 20 21  1  0
  6  7  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  7  2  1  0
 21 17  2  0
 28 22  1  0
  1 29  1  0
  3 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-8291173910

> <smiles>
COc1ccc(-c2cnnc(NCc3cnn(-c4cccc(F)c4)c3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.74757

> <delta_g>
-19.088

$$$$
MCULE-3537584672
     RDKit          3D

 35 38  0  0  0  0  0  0  0  0999 V2000
   21.7635   32.7698   57.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0414   32.7951   57.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7425   33.0590   56.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8138   33.1460   55.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5819   32.9614   56.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3041   33.4067   54.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6201   33.8298   54.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0793   34.0842   52.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2048   33.9084   51.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9237   33.4973   51.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5088   33.2581   53.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6861   34.1895   50.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8111   33.7280   49.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9196   34.1711   48.4796 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8432   34.9522   48.2503 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.1253   34.9520   49.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6364   32.4920   58.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2468   27.0769   57.6551 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5789   28.3615   57.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4115   29.2670   56.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7546   30.6065   56.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2634   31.0422   58.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4305   30.1069   59.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0869   28.7682   59.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2956   33.9626   55.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1133   34.4173   52.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4710   32.9231   53.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5480   33.0647   50.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1830   35.5066   49.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7814   33.1425   58.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9197   32.6857   59.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0111   28.9302   55.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6260   31.3257   56.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8347   30.4324   60.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2174   28.0398   59.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  9 10  1  0
 10 11  2  0
  4  5  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5  1  1  0
 11  6  1  0
 16 12  2  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 20 32  1  0
 21 33  1  0
 23 34  1  0
 24 35  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-3537584672

> <smiles>
Fc1ccc(Cc2noc(-c3ccc(-c4cn[n-]c4)nc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.68488

> <delta_g>
-12.301

$$$$
MCULE-6103121466
     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   20.3898   32.4631   58.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1863   29.0038   56.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2339   27.6936   56.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6424   27.6718   58.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0207   28.8782   58.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4494   29.1774   59.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6758   30.5321   59.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3597   31.0327   58.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9502   30.0165   57.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5510   30.1280   56.6643 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7555   29.0594   54.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8308   30.5945   53.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   30.3534   54.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3507   27.8961   53.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1657   28.2386   53.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7516   32.9014   57.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7717   32.9828   56.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7348   32.8307   55.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0241   33.2510   55.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3908   33.4036   54.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5473   33.1256   53.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9887   33.3042   52.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2843   33.7642   51.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1320   34.0420   52.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6880   33.8612   54.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7990   33.9730   50.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8386   34.4042   49.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9905   33.7947   50.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6390   32.6155   57.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1755   33.0686   59.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9337   26.7603   56.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6809   26.7254   58.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7254   30.7746   53.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9937   29.7111   52.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6391   31.4721   52.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5793   31.1580   54.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7213   30.3416   53.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1940   27.5754   53.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0575   27.0870   54.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973   28.4896   53.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207   29.0998   52.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9219   27.3742   52.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914   33.8929   58.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4942   32.1511   58.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7836   33.3518   56.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5260   32.7628   53.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3122   33.0813   51.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1535   34.4047   52.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3650   34.0808   55.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9281   34.8130   49.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3110   35.1766   48.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5753   33.5379   48.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 11  1  0
 11 14  1  0
 14 15  1  0
 11  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 23 24  1  0
 24 25  2  0
  8  9  1  0
  9 10  1  0
 10  2  2  0
  9  5  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END
> <name>
MCULE-6103121466

> <smiles>
CCN(CC)c1ccc2nnc(CCC(=O)Nc3ccc(C(C)=O)cc3)n2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.00752

> <delta_g>
-13.424

$$$$
MCULE-3779680297
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   19.1444   29.4768   55.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0827   28.0588   56.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4292   27.7982   57.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8458   28.8590   58.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2416   28.9226   59.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5299   30.2366   59.8330 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3226   30.9431   58.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8733   30.1123   57.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5398   30.4643   56.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856   29.7803   54.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7651   30.6217   53.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0620   30.9857   53.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1467   28.8712   53.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3280   29.4210   52.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5490   32.4025   58.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0236   32.7915   58.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7438   32.5290   57.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6326   31.6840   57.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3017   33.3296   56.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7559   33.3529   54.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9714   33.0000   53.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4972   33.0513   52.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8201   33.4482   52.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3873   33.5366   50.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5901   33.8118   53.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8568   34.2165   53.2477 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0744   33.7647   54.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7540   27.2431   55.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3882   26.7711   57.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9891   30.4039   54.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4413   31.4637   52.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9267   29.7342   52.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6928   31.5725   53.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8230   31.5742   54.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4153   27.8892   53.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2854   28.7752   52.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0979   29.7793   53.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7492   28.6264   51.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9912   30.2549   51.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1557   32.6911   57.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0323   32.9264   59.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0974   33.8631   58.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5009   32.1775   59.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5469   33.9911   56.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9307   32.6787   53.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8639   32.7771   51.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4726   33.7057   50.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1913   32.5971   50.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9147   34.3719   50.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7058   34.0521   55.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 10  1  0
 10 13  1  0
 13 14  1  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  7  8  1  0
  8  9  1  0
  9  1  2  0
  8  4  1  0
 27 20  1  0
  2 28  1  0
  3 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-3779680297

> <smiles>
CCN(CC)c1ccc2nnc(CCC(=O)Nc3ccc(C)c(F)c3)n2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.76669

> <delta_g>
-14.787

$$$$
MCULE-5938777517
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.4840   31.0693   58.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8651   30.4859   59.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5933   29.1400   59.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0545   28.9340   58.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5749   27.7819   57.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0720   27.8955   56.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0384   29.2479   55.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4694   30.3268   56.6084 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9630   30.1224   57.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5329   29.3865   54.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2825   28.2015   53.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3397   28.5855   52.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3900   29.5906   52.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9705   30.4178   53.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0702   30.6572   54.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   32.5106   58.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9274   32.8644   57.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7875   32.9490   55.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8490   33.0090   56.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0995   33.2103   55.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4216   33.3864   54.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5949   33.0132   53.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0079   33.2315   51.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2426   33.8206   51.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6276   34.0248   50.4220 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0796   34.1991   52.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6609   33.9783   54.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4684   34.3433   55.0414 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6120   26.8035   58.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6859   27.0090   56.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   27.4394   54.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2832   27.8029   54.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3493   28.9624   52.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0901   27.6795   51.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6548   31.3916   52.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1497   29.8910   53.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9192   31.1653   53.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6576   31.2790   54.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4212   33.1121   59.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7976   32.7240   57.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6458   32.0681   57.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2488   33.8289   58.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8903   33.2346   56.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6188   32.5475   53.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3564   32.9373   51.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0548   34.6645   52.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
  9  1  1  0
 27 21  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-5938777517

> <smiles>
O=C(CCc1nnc2ccc(N3CCOCC3)nn12)Nc1ccc(F)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.81125

> <delta_g>
-13.335

$$$$
MCULE-8832214815
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.2964   31.0253   58.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5481   30.5760   59.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194   29.2181   59.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9335   28.8714   58.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5783   27.6395   58.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2192   27.6077   56.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1986   28.8877   56.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5479   30.0351   56.5413 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9001   29.9779   57.8552 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8168   28.8797   54.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2063   27.6786   54.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3358   28.0715   52.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0478   28.7575   51.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2310   29.4172   52.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1077   29.9622   53.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4015   32.4228   58.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7996   32.9969   58.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6259   31.9425   57.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6946   32.7379   57.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3187   33.5011   56.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135   33.5289   54.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2486   33.8486   54.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7297   33.8442   53.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0130   34.1521   53.0108 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9067   33.5267   52.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5727   33.2059   52.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0907   33.2100   53.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8022   32.8992   53.9175 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5949   26.7172   58.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9410   26.6548   56.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0014   26.9963   53.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5760   27.1811   54.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9008   27.1552   52.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5729   28.7693   53.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0639   28.6992   52.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4009   30.2796   51.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0539   30.4460   54.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2812   30.6875   53.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6769   33.0490   58.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1915   32.4159   57.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2491   32.5305   59.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7073   34.0854   58.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5092   34.1227   56.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9184   34.1027   55.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3070   33.5294   51.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9069   32.9522   51.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  9  1  1  0
 27 21  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-8832214815

> <smiles>
O=C(CCc1nnc2ccc(N3CCOCC3)nn12)Nc1cc(F)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.80253

> <delta_g>
-11.916

$$$$
MCULE-7792475477
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.4372   32.5768   58.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3989   31.1655   58.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7190   30.7138   60.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5268   29.3495   60.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0905   29.0038   58.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7320   27.7691   58.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2945   27.7419   57.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1941   29.0295   56.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5346   30.1826   56.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9806   30.1182   58.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7354   29.0233   54.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7050   30.2282   54.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4543   29.7055   52.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6112   28.4681   52.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2405   27.8707   54.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8079   32.9162   57.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0453   33.2486   55.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7807   33.0023   56.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7450   32.8782   55.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2941   33.7896   51.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1330   34.0985   52.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6896   33.9079   54.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4079   33.4071   54.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5743   33.1005   53.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0132   33.2908   52.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6594   34.2425   49.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7136   33.9745   50.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9025   33.9046   50.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2265   33.2422   59.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6800   32.7125   57.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8095   26.8411   58.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106   26.7879   56.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8935   30.8998   54.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6334   30.8136   54.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9077   30.4439   52.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3790   29.4988   52.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5583   28.7347   53.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5997   27.7739   52.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4902   27.3226   54.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0367   27.1484   53.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5222   32.1350   58.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1083   33.8990   58.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8086   33.3246   56.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1430   34.4919   52.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3577   34.1551   55.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5646   32.7063   53.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3436   33.0454   51.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7075   34.4845   49.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9718   35.0898   48.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5292   33.3489   48.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 28  2  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 10  2  1  0
 10  5  1  0
 15 11  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END
> <name>
MCULE-7792475477

> <smiles>
CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.45523

> <delta_g>
-15.847

$$$$
MCULE-5259283253
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5794   32.6460   58.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4969   31.2427   58.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8626   30.7813   59.9674 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6354   29.4255   59.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1280   29.0917   58.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7032   27.8681   58.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2212   27.8504   57.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1494   29.1350   56.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5378   30.2803   56.7468 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0146   30.2071   58.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6603   29.1339   54.9456 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3074   30.3037   54.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5117   29.7420   52.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1145   28.3627   52.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3560   27.9012   54.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9470   32.9918   57.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8895   32.7406   55.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9286   32.9930   56.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1521   33.2795   55.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4640   33.3726   54.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6489   32.8940   53.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0533   33.0373   51.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2665   32.5739   50.9227 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2571   33.6518   51.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0763   34.1363   52.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6745   33.9940   53.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4722   34.4744   54.8785 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3735   33.3233   59.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8399   32.7597   57.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7655   26.9415   58.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8801   26.9060   56.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6930   31.0016   54.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920   30.8701   53.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410   29.6755   53.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5685   30.3689   52.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4143   27.6923   52.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0253   28.3660   52.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4576   27.4176   54.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637   27.1580   54.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6798   32.2485   58.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2187   34.0018   58.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9298   33.4450   56.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6919   32.4060   53.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5576   33.7533   50.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0308   34.6264   52.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 10  2  1  0
 26 20  1  0
 10  5  1  0
 15 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-5259283253

> <smiles>
O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1cc(F)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.92663

> <delta_g>
-14.733

$$$$
MCULE-2409623168
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5275   32.4106   58.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4166   30.9687   58.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7593   30.3930   59.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5051   29.0438   59.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186   28.8292   58.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5914   27.6683   57.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1531   27.7719   56.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1296   29.1229   56.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5327   30.2076   56.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9506   30.0144   57.9052 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6814   29.2497   54.7047 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4019   30.5484   54.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1814   30.2242   52.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5552   28.8432   52.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3192   28.1630   53.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9718   32.8820   58.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6415   31.7548   57.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7667   32.6104   57.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3804   33.4527   56.2687 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9030   33.5017   54.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0100   33.2379   53.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4422   33.2668   52.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7700   33.5610   52.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1831   33.5901   51.0246 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6594   33.8230   53.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9402   34.1078   53.0570 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2357   33.7953   54.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8958   32.9939   59.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1961   32.5560   57.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6167   26.6916   58.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8128   26.8784   56.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011   31.0018   54.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2150   31.2727   54.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011   30.9505   52.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1035   30.2628   52.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4811   28.9047   52.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6209   28.3005   51.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6810   27.4288   54.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1981   27.6095   53.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4467   32.3535   59.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9625   33.9687   58.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6249   34.1192   56.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9585   33.0059   54.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7363   33.0582   51.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9495   34.0043   55.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 10  2  1  0
 27 20  1  0
 10  5  1  0
 15 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-2409623168

> <smiles>
O=C(CCc1nnc2ccc(N3CCCC3)nn12)Nc1ccc(F)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.65758

> <delta_g>
-16.497

$$$$
MCULE-5467175322
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.4863   32.5718   58.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4152   31.1525   58.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7784   30.6589   60.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910   29.2979   60.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1004   28.9929   58.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7125   27.7787   58.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2415   27.7925   57.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1417   29.1017   56.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4950   30.2381   56.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9635   30.1327   58.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6638   29.1335   54.9650 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3964   27.9830   54.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2423   28.5725   52.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6836   29.9565   52.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4427   30.3832   54.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8568   32.9574   57.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1081   33.2861   55.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8553   33.0523   56.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8077   32.9091   55.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3379   33.7680   51.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0639   33.2581   52.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6298   33.0889   53.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4644   33.4217   54.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7412   33.9269   54.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1766   34.0962   52.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6469   34.1647   49.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8074   33.9323   50.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2582   33.2207   59.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7582   32.6968   57.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7944   26.8337   58.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9296   26.8559   56.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2350   27.2719   54.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5044   27.4239   54.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134   28.6323   52.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6003   27.9676   52.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8860   30.6387   52.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5910   29.9690   53.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4003   30.8546   53.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8915   31.1261   54.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5897   32.1970   58.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1181   33.9474   58.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8773   33.3720   56.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3960   32.9872   51.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6236   32.6908   53.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4096   34.1937   55.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1848   34.4899   52.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7284   34.3486   50.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8629   35.0374   48.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5102   33.2761   48.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3430   33.0214   50.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4665   34.8120   50.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 10  2  1  0
 10  5  1  0
 15 11  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-5467175322

> <smiles>
CCc1ccc(NC(=O)CCc2nnc3ccc(N4CCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.22306

> <delta_g>
-14.886

$$$$
MCULE-8972833240
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   20.4262   32.4777   58.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   31.0444   58.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6727   30.5304   60.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4347   29.1779   59.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0198   28.8922   58.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6506   27.6905   58.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2523   27.7279   56.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2013   29.0494   56.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5752   30.1675   56.6821 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9664   30.0396   57.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7690   29.0789   54.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3656   27.8044   54.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4343   28.0626   52.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0667   29.0129   51.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171   30.2954   52.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4330   29.9936   53.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7886   32.8997   57.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0440   33.2447   55.8350 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7925   32.9916   56.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7466   32.8607   55.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2903   33.7588   51.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1440   34.0349   52.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6992   33.8539   54.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4015   33.3977   54.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5526   33.1222   53.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9933   33.3025   52.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6528   34.1146   49.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7115   33.9351   50.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9053   33.9301   50.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1926   33.0970   59.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6933   32.6166   57.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6882   26.7374   58.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9641   26.8010   56.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2624   27.2750   53.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8348   27.1934   54.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2144   27.1065   52.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5122   28.5261   53.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9373   28.5245   51.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3223   29.2635   51.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0603   30.9205   51.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6262   30.8207   53.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3576   29.5251   53.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6660   30.9350   54.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   32.1602   58.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0206   33.8972   58.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8107   33.3323   56.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1660   34.3946   52.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3783   34.0730   55.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5311   32.7613   53.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3131   33.0833   51.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6780   34.2799   49.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9038   34.9830   48.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6036   33.2120   48.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  2  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  9  2  0
  9 10  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10  2  1  0
 10  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END
> <name>
MCULE-8972833240

> <smiles>
CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.55545

> <delta_g>
-16.299

$$$$
MCULE-4169861633
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   20.3393   31.0352   58.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5944   30.5944   59.7799 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3587   29.2407   59.8013 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9464   28.8888   58.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5695   27.6567   58.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1888   27.6199   56.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1669   28.8945   55.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5356   30.0423   56.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9096   29.9892   57.7773 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7636   28.8764   54.6180 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444   27.6653   54.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2091   28.0219   52.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9428   28.7303   51.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1908   29.4627   52.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0398   29.9715   53.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4976   32.4249   58.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8909   32.9971   58.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4925   33.5469   56.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8156   32.7721   57.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7460   31.9761   57.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2779   33.6264   52.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0410   33.9640   53.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4763   33.9453   54.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1387   33.5940   54.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3727   33.2611   53.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9348   33.2796   52.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9990   34.4079   49.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8850   33.6646   50.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5868   26.7385   58.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8935   26.6663   56.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9339   26.9952   53.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5606   27.1681   54.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7586   27.0976   52.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4403   28.7069   53.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2399   27.9823   51.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2585   29.4785   51.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0461   28.7723   52.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3476   30.3328   51.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9719   30.4719   53.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1917   30.6714   53.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7606   33.0692   58.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3429   32.3936   56.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3237   32.5096   59.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7909   34.0819   58.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6778   34.1674   56.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0965   34.2473   53.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0919   34.2095   55.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3162   32.9817   53.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   33.0199   51.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2693   35.0200   50.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6207   35.0587   49.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4662   33.6825   49.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0268   32.6332   50.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8457   34.1965   50.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
M  END
> <name>
MCULE-4169861633

> <smiles>
CCc1ccc(NC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.18719

> <delta_g>
-17.583

$$$$
MCULE-7219433444
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.3517   33.8253   54.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1191   33.3394   53.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8780   33.3042   54.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0922   32.5407   55.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9773   31.9089   56.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9044   31.7579   55.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2888   32.8908   56.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5437   32.9333   55.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   31.2944   57.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4698   32.1354   58.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6218   31.5999   59.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4123   30.2346   59.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0562   29.3926   58.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8724   28.0839   59.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5150   27.2992   58.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3512   27.7973   56.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5377   29.1017   56.4693 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8929   29.9203   57.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5895   33.8197   53.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9420   34.2649   49.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6033   32.9510   49.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5906   31.9289   50.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9151   32.2055   51.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613   33.5058   51.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2747   34.5230   50.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0618   35.9124   48.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9412   35.3792   48.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8203   35.6948   47.9039 O   0  0  0  0  0  1  0  0  0  0  0  0
   23.2070   34.8610   54.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9368   34.0212   52.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   32.3180   52.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6066   34.3355   54.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0741   32.8121   53.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1394   33.8812   56.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4349   32.1146   56.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3770   33.3291   55.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7567   31.9107   55.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6387   33.2082   58.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9041   32.2436   60.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5319   29.8112   60.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3491   26.2262   58.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593   27.1105   55.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2961   33.0625   53.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0189   34.8321   53.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3441   32.7232   48.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3243   30.9042   49.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8990   31.3981   52.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5517   35.5449   51.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  2  0
 27 28  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  4  7  1  0
  7  8  1  0
 24 25  2  0
 25 20  1  0
  8  1  1  0
 18  9  1  0
 18 13  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
M  CHG  1  28  -1
M  END
> <name>
MCULE-7219433444

> <smiles>
O=C([O-])c1cccc(CC2CCN(C(=O)c3cccc4nccnc34)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.5705

> <delta_g>
-11.905

$$$$
MCULE-1030995749
     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   19.1179   30.4068   54.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7662   28.9054   54.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2851   28.7031   56.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4303   27.5040   57.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9158   27.5360   58.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2380   28.7568   58.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0793   29.9597   58.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6058   29.9165   56.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3468   31.0773   56.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2446   30.0673   53.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8247   30.9597   53.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3312   32.0585   54.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9630   30.2998   52.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5630   32.9642   48.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9077   32.3386   49.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2225   31.2934   50.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1452   31.2370   51.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2383   32.1901   51.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7206   32.8772   49.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2631   30.5524   53.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1985   29.5343   52.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3479   31.9091   53.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9590   32.9619   54.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3826   33.2940   53.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3394   33.5614   54.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6491   33.8879   54.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0130   33.9541   52.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0675   33.6953   51.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7572   33.3686   52.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6795   28.7400   54.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2040   28.2043   54.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1692   26.5496   56.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0468   26.5962   58.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6189   28.7665   60.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3244   30.9196   58.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4540   31.6353   56.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1701   31.8068   56.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7486   29.1968   52.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2710   30.7405   53.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5458   29.3483   52.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3175   33.6845   48.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0507   32.1880   47.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8103   33.4873   47.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1109   30.6458   50.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1350   28.5341   53.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3098   29.7112   52.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1025   29.5975   52.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9697   31.8527   52.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3188   32.2304   52.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3534   33.8789   53.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9644   32.5471   55.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0564   33.5137   55.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3950   34.0932   55.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0458   34.2105   52.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3543   33.7486   50.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0138   33.1684   51.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 13 10  1  0
 10 11  1  0
 11 12  2  0
 11  1  1  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  1  1  0
 29 24  1  0
  8  3  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
M  END
> <name>
MCULE-1030995749

> <smiles>
Cc1cc(CNC(=O)C2(N(C)CCc3ccccc3)Cc3ccccc3C2)no1

> <IC50[nM]>


> <minimizedAffinity>
-11.06091

> <delta_g>
-11.213

$$$$
MCULE-5185042109
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   16.3980   25.8853   52.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0645   27.0897   52.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427   27.4968   51.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6861   28.6087   51.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2643   28.9268   52.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0811   29.9222   52.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4020   29.8142   54.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9359   28.7742   55.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1350   27.7844   54.5974 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8405   27.9175   53.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3337   28.7306   56.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3085   27.5359   57.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6888   27.5461   58.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0918   28.6520   59.1901 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1180   29.7969   58.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7557   29.8839   57.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5559   30.9902   52.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712   31.3349   52.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2229   32.4468   53.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5939   33.0684   53.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1742   33.3046   52.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4545   33.8562   51.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1658   34.1781   53.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5969   33.9483   54.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3220   33.3975   54.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7920   33.1747   55.6481 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3773   25.8479   54.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3682   25.8793   52.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9399   25.0095   52.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8310   29.2113   50.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9892   26.5978   56.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   26.5964   59.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   30.7153   58.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7986   30.8505   56.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9336   31.5186   51.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   30.4362   52.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3121   31.7073   51.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4694   33.2348   53.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1554   31.9873   54.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6187   33.0544   51.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9033   34.0373   50.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1736   34.6124   53.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1526   34.2009   55.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
 25 20  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END
> <name>
MCULE-5185042109

> <smiles>
Cn1ncc2c(NCCc3ccccc3F)nc(-c3ccncc3)nc21

> <IC50[nM]>


> <minimizedAffinity>
-10.34923

> <delta_g>
-10.303

$$$$
MCULE-3881521927
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   23.9341   33.5891   51.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8998   33.9835   51.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6519   33.8796   53.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4312   33.3886   53.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5176   33.0289   52.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7437   33.1224   51.4871 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2187   34.4641   48.8002 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1638   35.0830   47.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3835   34.1772   47.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5116   33.7890   49.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1223   33.6999   49.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2882   32.9881   49.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1814   33.5178   48.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1550   33.2730   55.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0323   33.4692   55.8773 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4044   33.2091   57.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6896   32.8702   57.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1941   32.9118   56.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4503   33.3030   58.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3179   32.2732   58.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6593   30.9049   58.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0958   29.7451   58.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5962   29.9355   56.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628   28.8638   56.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252   27.5920   56.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208   27.3906   57.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0533   28.4615   58.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8636   34.3792   51.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4232   34.1865   54.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5422   32.6410   53.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6341   35.2352   49.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6890   35.0956   46.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4202   36.1264   47.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2199   33.2919   47.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2855   34.6593   47.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0223   32.8204   49.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1070   34.5102   49.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6318   33.1919   50.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7093   32.6863   47.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5928   34.0921   47.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0043   33.1448   59.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9882   34.3002   58.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4485   32.6786   58.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1218   32.1029   57.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7540   30.8028   58.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2057   30.8704   59.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6246   30.9368   56.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6715   29.0234   55.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6048   26.7480   56.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4924   26.3868   58.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4425   28.2969   59.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 17  2  0
 17 18  1  0
  4  5  1  0
  5  6  2  0
 11  7  1  0
  6  1  1  0
 18 14  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  1
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-3881521927

> <smiles>
OC[C@@H]1CCCN1c1ccc(-c2nc(CCCc3ccccc3)no2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.1981

> <delta_g>
-12.626

$$$$
MCULE-8309245509
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.2717   30.0592   50.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0719   29.5551   50.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4227   28.9602   51.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2748   29.1143   52.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3806   29.7711   52.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3480   30.7799   48.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3016   30.7785   50.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2433   31.4547   50.9350 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3290   32.1842   50.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4210   33.6294   50.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7624   33.6914   52.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8164   33.3735   53.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1732   33.4173   54.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4718   33.7738   54.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4155   34.0817   53.9956 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0398   34.0350   52.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8291   28.5491   53.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9235   29.6050   54.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2900   29.2834   56.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1432   27.9086   56.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4601   27.3718   57.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9251   28.2114   58.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0710   29.5888   58.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5378   30.4228   59.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6812   31.7843   59.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3488   32.2690   57.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8954   31.4953   56.9348 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7526   30.1592   57.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7002   29.6227   49.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1709   31.4389   51.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2760   31.6717   50.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1348   32.2122   49.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2009   34.1543   50.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4401   34.1058   50.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7943   33.0899   52.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4428   33.1750   55.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7508   33.8082   55.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7915   34.2844   51.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7899   28.1962   53.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4524   27.6918   54.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7719   27.2486   55.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3442   26.2938   57.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1815   27.7943   59.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7911   29.9955   60.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0474   32.4532   59.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4586   33.3482   57.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4  5  2  0
 16 11  1  0
  5  1  1  0
 28 19  1  0
 28 23  1  0
  2 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-8309245509

> <smiles>
O=C(NCCc1cccnc1)c1coc(COc2cccc3cccnc23)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.59707

> <delta_g>
-11.467

$$$$
MCULE-4508959464
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   21.0391   30.9945   51.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5986   30.5970   50.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3117   30.8927   52.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7810   31.3444   54.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6336   31.4982   55.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8212   30.2679   55.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7611   29.4119   54.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0077   30.2193   52.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2281   29.4763   56.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0771   28.1402   56.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4187   27.4314   57.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8908   27.9169   58.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0526   29.2416   58.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5556   29.7905   59.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7672   31.1645   59.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4768   32.0196   58.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9695   31.4928   57.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7400   30.1004   57.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4131   31.6317   51.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3410   33.0220   52.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2714   33.4022   55.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0650   33.6339   54.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3313   34.0559   54.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7847   34.1608   52.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7918   33.8106   52.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1276   33.8673   50.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6645   33.4657   52.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4994   30.6082   54.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2452   32.3330   53.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0638   31.7556   56.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9665   32.2871   54.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   28.6276   54.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7523   28.9774   53.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9724   29.5359   51.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2267   30.9904   52.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2992   26.3399   57.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943   29.1231   60.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1623   31.5663   60.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6455   33.1020   58.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7433   32.1672   56.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8447   31.7187   50.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0396   30.9947   52.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6207   32.9985   53.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0263   33.7329   51.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9011   33.5861   56.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4102   34.0864   55.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9136   32.3621   55.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2061   34.0494   50.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8631   32.9118   50.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5641   34.6830   50.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
 20 19  1  0
 19  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6  7  1  0
  7  8  1  0
 27 22  1  0
  8  3  1  0
 18  9  1  0
 18 13  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END
> <name>
MCULE-4508959464

> <smiles>
Cc1noc(C)c1CCC(=O)N1CCN(c2ncnc3ccccc23)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.45181

> <delta_g>
-17.063

$$$$
MCULE-7340179699
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.8786   31.1947   51.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6872   32.0299   53.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5212   31.5764   53.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6990   30.1603   54.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6622   29.3523   53.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6527   29.8223   52.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1263   29.0102   51.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8430   31.6484   50.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3515   33.4340   54.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1178   33.4145   53.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9207   34.1766   52.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7197   34.1365   51.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7220   33.3251   50.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9192   32.5396   51.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1275   32.5904   52.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6577   29.6877   55.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2255   29.1756   56.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   27.7895   56.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7114   27.2863   57.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2279   28.0537   58.9389 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2611   29.3822   58.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8050   30.1601   59.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8940   31.5488   59.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4298   32.1832   58.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770   31.4256   57.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7756   30.0140   57.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6093   32.0018   53.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4513   33.0446   52.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4979   32.1823   54.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5748   31.7044   53.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8997   28.3098   53.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6530   29.4617   52.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3031   32.2082   50.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3400   30.7542   50.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3878   33.3536   55.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9937   32.5863   55.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8444   34.3764   55.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7156   34.8116   52.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3498   34.7464   50.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5647   33.3018   49.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5041   31.9742   53.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9742   30.5222   55.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1376   28.8489   54.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7961   27.1140   56.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6907   26.1969   58.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1777   29.6659   60.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3294   32.1359   60.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4967   33.2774   58.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116   31.9349   56.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
 14 15  2  0
 15 10  1  0
  6  1  1  0
 26 17  1  0
 26 21  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END
> <name>
MCULE-7340179699

> <smiles>
Cc1cccc(CN2CCN(Cc3ccnc4ccccc34)CC2=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59939

> <delta_g>
-14.002

$$$$
MCULE-7498970088
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   23.0706   33.1758   55.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4671   32.7330   56.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2927   32.5505   57.5164 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2363   32.8700   56.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7059   33.2521   55.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8112   33.8642   52.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8230   34.2049   53.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2964   33.9887   54.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0132   33.5383   54.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6737   33.4481   53.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9132   33.9289   51.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8669   32.4044   47.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734   32.6970   48.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1975   34.1423   48.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4861   34.4709   48.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5679   33.7087   50.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3423   32.2110   50.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0569   31.9621   49.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1009   32.0951   58.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6839   31.5985   59.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6305   30.0989   59.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0361   29.3273   58.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6835   29.9843   57.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1528   29.2680   56.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9734   27.8897   56.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3249   27.2262   57.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8558   27.9406   58.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4901   32.5661   57.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6172   33.1533   50.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2573   34.9411   50.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   32.2017   47.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6196   33.2686   46.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0430   31.5229   46.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2086   34.6596   47.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3418   34.4758   48.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3478   34.1926   48.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4925   35.5490   49.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7825   34.1000   50.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1947   31.8137   49.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2513   31.7060   51.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9642   30.8858   49.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2028   32.3127   49.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8036   31.2713   59.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2785   32.9573   59.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2821   32.1491   60.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0874   31.7718   58.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6512   29.7344   59.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9961   29.9470   60.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8259   31.0717   57.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8758   29.7919   55.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5547   27.3259   55.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1838   26.1382   57.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1344   27.4117   59.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 11  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3  4  1  0
  4  5  2  0
  9 10  2  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 10  6  1  0
  5  1  1  0
 27 22  1  0
  2 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END
> <name>
MCULE-7498970088

> <smiles>
CN1CCC(Cc2noc(-c3cn(CCCc4ccccc4)nn3)n2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.28741

> <delta_g>
-17.423

$$$$
MCULE-5198318526
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   20.6619   32.1602   58.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8112   32.4943   57.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1839   32.5503   57.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9469   32.8437   56.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0653   33.0063   55.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7714   32.7911   56.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5180   33.3474   54.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6643   33.1548   53.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0880   33.4825   52.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3640   34.0035   52.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2183   34.1974   53.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8007   33.8714   54.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5493   30.6720   58.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8884   30.1904   59.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826   28.3024   55.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0287   29.6758   55.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5671   30.3969   56.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9699   29.7562   57.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8248   28.3541   58.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1242   27.7057   59.0809 O   0  0  0  0  0  1  0  0  0  0  0  0
   19.2763   27.6784   56.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0501   28.0458   53.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3750   27.4622   54.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7298   32.4904   58.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8383   32.6756   59.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5856   32.3709   58.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8687   32.8458   55.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6562   32.7435   53.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4137   33.3291   51.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6970   34.2616   50.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2254   34.6087   52.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4794   34.0263   55.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7232   30.1897   54.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6810   31.4872   56.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1501   26.5881   56.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5211   28.9961   53.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9734   28.2337   52.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4040   27.3600   52.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 13 14  2  0
 13  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5  6  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 15  1  0
  6  2  2  0
 12  7  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
M  CHG  1  20  -1
M  END
> <name>
MCULE-5198318526

> <smiles>
COc1ccc(C(=O)Cc2cnn(-c3ccccc3)c2)c([O-])c1

> <IC50[nM]>


> <minimizedAffinity>
-10.32696

> <delta_g>
-14.913

$$$$
MCULE-7512301590
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   19.1878   29.5930   55.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624   28.2198   55.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2245   27.3435   56.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6975   27.8695   58.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9180   29.1848   58.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668   30.0198   57.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8836   30.5447   54.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847   30.4268   53.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5643   31.5281   53.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1578   29.8866   53.7456 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2902   29.5390   52.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2561   28.5113   51.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568   23.9133   50.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2895   25.1464   51.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3125   25.3360   53.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6842   26.6474   53.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8618   27.1579   52.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6207   26.2667   51.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8327   31.3904   57.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1053   31.8865   57.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1374   31.4959   58.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4310   31.9786   57.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6807   32.8308   56.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9241   33.2905   56.5876 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6543   33.1969   55.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9058   34.0084   54.8819 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3624   32.7219   56.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5782   27.8347   54.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0601   26.2618   56.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9056   27.1758   58.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8282   30.9404   54.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2591   31.3591   55.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5198   29.0099   53.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979   30.1584   51.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4690   29.0100   52.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2604   28.7031   52.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2493   28.6043   50.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7375   23.1004   51.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0758   24.0960   50.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8101   23.6281   50.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0828   24.5948   53.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8122   27.1769   54.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9297   30.8115   58.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2460   31.6880   58.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5549   33.0009   55.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 12  1  0
 12 11  1  0
 11  8  1  0
  8  9  2  0
  8 10  1  0
 10  7  1  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 18  1  0
 18 14  2  0
  6  1  1  0
 27 20  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 21 43  1  0
 22 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-7512301590

> <smiles>
Cc1ccn(CCC(=O)NCc2cccnc2Oc2ccc(F)c(F)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.20085

> <delta_g>
-13.524

$$$$
MCULE-5246013757
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.1174   32.0953   57.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0341   29.7500   58.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9392   28.8972   59.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2914   29.5547   60.4125 N   0  0  0  0  0  2  0  0  0  0  0  0
   20.7499   30.7418   60.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6638   30.9436   58.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4757   28.6545   54.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7410   29.9856   54.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2382   30.3304   55.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4857   29.3527   56.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1979   28.0223   56.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4191   27.0087   57.3353 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7052   27.6786   55.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1138   27.0731   53.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9938   28.1874   53.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4619   32.1811   57.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5140   31.5415   58.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8211   33.4677   56.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5056   33.4595   55.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0085   33.3138   54.1173 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1248   33.4520   53.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2436   33.7591   53.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8403   33.7384   55.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0593   33.3281   51.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0241   33.9408   51.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9390   33.7844   49.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9775   33.0653   49.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0424   32.5015   49.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0404   32.5995   51.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4153   32.1622   56.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1521   32.8987   58.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1595   31.4918   60.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5599   30.7704   53.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4369   31.3868   56.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4961   26.6240   54.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9130   26.8189   54.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1688   27.3256   52.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5785   26.2123   52.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3082   31.6666   59.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5484   30.4695   57.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4815   32.0044   57.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8916   34.0440   56.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5644   33.8928   57.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8340   34.5347   51.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6998   34.2751   49.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2337   31.9301   49.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2540   32.1144   51.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
  6  2  1  0
 23 19  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
M  CHG  1   4  -1
M  END
> <name>
MCULE-5246013757

> <smiles>
COc1ccc(-c2n[n-]cc2CN(C)Cc2nc(-c3ccncc3)no2)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.57198

> <delta_g>
-18.761

$$$$
MCULE-1172279465
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   24.2449   33.9345   51.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1530   34.0993   52.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7621   33.8220   54.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4642   33.3917   54.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5490   33.2383   53.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9252   33.5111   51.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2309   32.7905   53.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5093   32.6439   55.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7899   33.0445   55.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2883   33.1255   56.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2712   33.2200   49.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6320   34.2287   50.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3528   35.3140   49.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5087   33.3203   48.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8076   35.7515   47.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4056   35.3018   47.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8817   34.1634   48.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5469   34.3553   47.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2474   35.5430   47.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4884   36.1787   47.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4738   32.3497   56.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7388   31.0445   55.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8179   30.0659   57.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4191   28.7372   56.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5305   27.8747   57.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0092   28.2396   59.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3913   29.5275   59.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3181   30.4646   58.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1763   34.4488   52.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4610   33.9418   54.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2091   33.3995   51.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4510   33.5457   53.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8517   31.8720   53.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5860   32.3819   50.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5726   33.6001   47.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8607   32.3481   47.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1424   35.8589   48.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.4382   35.0105   47.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.8895   36.7210   47.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9361   32.2643   57.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7389   33.1676   56.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6815   31.2713   55.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2194   30.5856   54.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0250   28.3824   55.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2097   26.8313   57.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7836   29.8521   60.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6471   31.5010   58.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 14 11  1  0
 11 12  1  0
 12 13  2  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  8  9  1  0
  9 10  2  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  6  1  1  0
 28 23  1  0
  9  4  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-1172279465

> <smiles>
Cc1nc(CNC(=O)c2ccc3c(c2)CN(CCc2ccncc2)C3=O)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.44463

> <delta_g>
-14.508

$$$$
MCULE-6278381177
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   21.1730   32.5118   55.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5277   32.0478   54.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3961   33.1502   55.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1673   33.4095   54.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4820   33.8823   54.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1817   34.1236   53.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5699   33.8961   52.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2665   33.3975   52.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5638   33.1696   53.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6085   33.1159   50.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5172   33.0561   49.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4801   34.2315   49.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3076   34.1755   51.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1966   31.3804   57.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8804   31.8407   59.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2412   33.1477   59.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7493   33.5806   58.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7198   32.4529   57.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0259   28.2023   56.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3464   27.2527   57.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9436   27.6522   58.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2249   29.0005   58.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9199   29.9689   57.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115   29.5508   56.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9751   28.6302   53.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4383   27.9513   55.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7953   33.4797   56.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9704   34.0661   55.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2169   34.4937   53.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5289   32.7990   53.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0900   32.1185   49.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9395   33.0975   48.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1173   34.2010   48.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8986   35.1649   49.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1167   33.7985   60.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1290   26.1893   57.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1941   26.9011   59.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6907   29.3034   59.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0536   30.3001   55.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6239   29.4507   54.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5628   27.9255   53.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1538   29.0396   53.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 23 24  2  0
 24 19  1  0
 18 14  2  0
  9  4  1  0
 13  7  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 16 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-6278381177

> <smiles>
COc1cccc(-c2ocnc2C(=O)Nc2ccc3c(c2)OCCO3)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.68855

> <delta_g>
-9.884

$$$$
MCULE-2000787328
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   22.7547   33.0909   55.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5151   32.9401   56.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6851   32.7071   57.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9567   32.7151   57.9665 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6741   32.9691   56.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1979   33.8692   51.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0393   34.0887   52.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5623   33.8314   54.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2597   33.3614   54.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4953   33.1734   53.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9308   33.4141   52.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3639   35.3421   47.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6746   34.7611   48.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9016   34.7909   49.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6064   34.1082   50.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7935   33.7115   49.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8367   34.1075   48.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5435   32.4756   58.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6789   31.1472   59.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1754   29.9911   58.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1445   28.6956   58.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6586   27.6306   58.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1961   27.8510   56.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2179   29.1367   56.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7033   30.2033   57.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0638   34.4589   52.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2147   33.9995   55.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4667   32.8042   53.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8498   36.3034   47.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2945   35.5065   46.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7105   34.6594   46.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9148   35.2642   49.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5963   33.1376   50.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   33.2936   59.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6222   32.4412   57.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7392   30.9791   59.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0723   31.2033   60.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5054   28.5170   59.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6407   26.6160   58.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8141   27.0107   56.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8521   29.3109   55.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7154   31.2168   56.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3  4  2  0
  4  5  1  0
  9 10  1  0
 10 11  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 11  6  1  0
  5  1  1  0
 25 20  1  0
  7 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-2000787328

> <smiles>
Cn1cc(-c2ccc(-c3nc(CCc4ccccc4)no3)cn2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.86094

> <delta_g>
-13.384

$$$$
MCULE-1542571977
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   23.1789   32.9256   56.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8163   32.7350   56.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5639   32.3304   57.3357 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6996   32.2486   58.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7004   32.6212   57.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6469   33.9049   52.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6921   34.2570   53.6365 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2679   33.9397   54.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0081   33.4076   54.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5949   33.3561   53.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6422   34.0366   51.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7677   32.9846   50.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0845   31.6399   48.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5941   32.0067   50.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2934   31.9520   57.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0123   30.4760   57.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   29.6318   58.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0509   28.2658   58.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5219   27.7193   57.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2235   28.5273   56.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6831   27.9448   55.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3702   28.7180   54.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5948   30.0864   54.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1332   30.6815   55.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4633   29.9259   56.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0994   32.8757   55.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6733   33.9277   51.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2282   35.0253   51.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1283   33.4693   49.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1397   32.4925   51.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1979   31.0017   48.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8059   32.5460   48.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8553   31.0881   48.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194   32.1820   59.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4959   32.5181   57.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7078   30.0611   59.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2774   27.6191   59.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3347   26.6367   57.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5040   26.8598   55.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9473   28.2462   53.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3493   30.7032   53.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3055   31.7679   55.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 12  1  0
 12 11  1  0
 11  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3  4  1  0
  4  5  2  0
  9 10  2  0
 10  6  1  0
  5  1  1  0
 25 16  1  0
 25 20  1  0
  2 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-1542571977

> <smiles>
COCCc1noc(-c2cn(Cc3cccc4ccccc34)nn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.62987

> <delta_g>
-14.173

$$$$
MCULE-6890606844
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.7818   28.4702   55.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0153   29.6682   54.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5721   30.6780   55.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9573   30.6355   56.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7026   29.4423   57.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1327   28.3443   56.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0781   27.3634   57.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5780   27.7881   58.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9499   29.0612   58.3456 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5397   29.8627   59.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1965   27.4256   54.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3782   27.8334   53.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6197   23.5148   51.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1175   24.8468   51.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5495   25.4072   52.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8748   26.7388   52.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6541   26.9706   51.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1818   25.7761   50.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8358   31.9584   54.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7876   32.8466   55.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0559   33.1328   54.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0555   33.1321   53.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2249   33.4153   52.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4026   33.7057   53.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4117   33.7150   54.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2433   33.4322   55.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6674   26.3545   57.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2452   29.4625   60.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6355   29.8364   59.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1887   30.9010   59.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3311   26.4372   54.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831   28.5143   52.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4768   28.2878   53.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4012   22.9302   52.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7017   23.6241   50.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3843   22.9952   50.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6255   24.9291   53.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2884   31.7249   53.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8846   32.4914   54.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2837   33.7984   55.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0571   32.3164   56.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1276   32.9069   52.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2172   33.4093   51.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3244   33.9274   52.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3409   33.9455   55.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2547   33.4445   56.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
 12 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  6  1  1  0
 26 21  1  0
  9  5  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-6890606844

> <smiles>
Cc1cc(CNc2nc(CCc3ccccc3)nc3c2cnn3C)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.83544

> <delta_g>
-11.537

$$$$
MCULE-9131581583
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.8678   30.1177   59.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2528   29.4463   58.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9350   28.0915   58.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3092   27.4929   57.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9838   28.2073   56.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3645   27.5559   55.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9841   28.2235   54.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2704   29.5685   54.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9582   30.2334   55.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3081   29.5732   56.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9220   30.1831   57.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2723   27.4364   53.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9100   27.9798   51.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2318   27.1869   50.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   25.8715   51.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3213   25.4011   52.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765   26.1477   53.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2983   31.6489   54.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4243   32.5046   54.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047   31.8843   54.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0681   33.2088   54.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6026   33.2891   53.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0776   33.5959   52.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4973   33.9467   52.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8395   33.7867   51.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7753   32.8507   50.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9348   32.4478   51.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4615   29.6742   60.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9588   29.9790   59.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6342   31.1924   59.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1767   27.4916   59.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0668   26.4209   57.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9622   30.1026   53.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1425   31.2605   57.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1578   29.0241   51.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9389   27.5997   50.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3950   25.2223   50.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0851   24.3578   52.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2722   31.0999   54.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6373   33.4666   53.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7456   33.9129   54.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9565   34.0766   54.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0007   32.3001   54.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6611   34.9827   52.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1219   33.3213   53.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8047   34.7600   50.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8542   33.3872   50.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1580   33.3706   49.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2163   31.9798   49.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8833   32.2969   51.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2528   31.4979   52.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  1  0
  8  9  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
 17 12  1  0
 27 23  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-9131581583

> <smiles>
Cc1ccc2nc(-c3ccccn3)cc(C(=O)NCCN3CCCC3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.46048

> <delta_g>
-17.889

$$$$
MCULE-8763054491
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.4622   27.5719   55.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1418   29.9105   51.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0011   29.2520   52.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6209   30.0019   53.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4238   29.4934   54.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6325   28.1732   54.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0703   27.3527   54.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2478   27.8930   53.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6732   26.9081   52.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1825   27.0778   50.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602   25.9326   50.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0319   25.0173   51.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7417   23.6276   51.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5892   25.5472   52.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9173   27.3980   57.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9583   27.5807   58.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2110   29.0380   58.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1751   29.4541   59.8195 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4316   30.7551   60.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7194   31.6445   59.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7381   31.1368   57.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4949   29.8278   57.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0350   31.9672   56.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2419   32.6794   56.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5083   33.4559   55.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5708   33.5405   54.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3656   32.8544   54.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1022   32.0801   55.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4147   27.2634   55.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3642   30.5064   52.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7602   30.5682   51.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6675   29.1424   51.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4472   31.0881   53.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1514   28.0475   50.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6304   23.0945   51.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075   23.5478   50.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5659   23.1807   50.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9072   24.9996   53.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1162   28.1368   57.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5472   26.3645   57.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5925   27.1032   59.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9006   27.1172   57.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4104   31.1296   61.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9243   32.7055   59.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9913   32.6244   57.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4606   34.0005   55.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7819   34.1474   53.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6198   32.9211   53.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1433   31.5464   55.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  8  3  1  0
 14  9  2  0
 22 17  1  0
 28 23  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-8763054491

> <smiles>
Cc1cnc(NCCc2nccc(-c3ccccc3)n2)nc1-c1cnn(C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.40325

> <delta_g>
-14.334

$$$$
MCULE-3559444473
     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   21.1981   31.4204   59.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1979   31.0000   58.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5116   32.1454   57.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2989   32.6289   56.4887 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2428   33.0242   55.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1905   33.1399   54.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0337   32.4668   57.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2250   32.5075   58.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5060   33.3213   54.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6560   33.6869   55.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8278   33.9759   54.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8475   33.9061   53.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6954   33.5507   52.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5156   33.2783   53.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7088   33.4942   50.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0979   33.4919   50.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1930   33.8409   48.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4349   35.1200   48.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7714   32.6992   47.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5800   34.1053   48.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4263   30.2071   59.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8783   27.9933   55.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3931   28.2731   56.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7955   27.3388   57.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2092   27.9214   58.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0722   29.2352   58.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5833   29.4966   57.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7867   31.8529   60.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1320   30.6712   58.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7416   30.1860   57.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9628   32.9728   57.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2069   31.7760   56.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3531   33.2790   56.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6151   31.4850   56.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241   33.4938   58.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2467   32.3219   59.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6363   33.7462   56.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7380   34.2592   54.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7774   34.1325   52.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5941   33.0299   52.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1888   32.5754   50.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2189   34.4186   50.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7167   34.2199   50.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4290   32.4447   50.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1301   35.6343   49.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0872   35.7809   47.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5419   34.8651   47.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4527   31.8362   48.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9366   33.0313   47.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6217   32.4091   47.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0724   34.1992   49.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5012   30.5683   60.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0899   29.6989   60.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9140   27.4692   55.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7401   28.9404   54.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5979   27.3622   54.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7705   26.2493   57.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3811   30.4867   57.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 21  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 13 14  2  0
  4  7  1  0
  7  8  1  0
 26 27  1  0
 27 23  2  0
  8  1  1  0
 14  9  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  0
 27 58  1  0
M  END
> <name>
MCULE-3559444473

> <smiles>
Cc1cnn(CC2CCN(C(=O)c3cccc(CCC(C)(C)O)c3)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.4067

> <delta_g>
-17.005

$$$$
MCULE-1852060323
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   17.9865   28.2432   54.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3702   29.5608   54.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0471   30.2063   55.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3864   29.5243   56.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1384   30.0679   57.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4166   29.3147   58.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9592   28.0081   58.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2381   27.4618   57.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9511   28.1899   56.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2712   27.5789   55.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1107   25.2458   50.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8281   26.0206   51.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2119   27.3444   50.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   28.0546   51.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2531   27.4688   53.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8782   26.1273   53.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1796   25.4123   52.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3724   31.6312   54.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5763   32.5061   55.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6302   31.8816   54.3096 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1070   33.2375   54.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5699   33.4165   54.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4517   33.7550   53.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2208   33.2951   52.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4155   33.8621   51.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4213   33.9939   52.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7946   34.0008   53.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3690   34.1613   54.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1464   30.0894   53.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5079   31.1018   57.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9940   29.7527   59.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1633   27.4053   59.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8864   26.4221   57.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4350   24.5160   50.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264   25.9367   49.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8444   24.7163   49.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9638   27.8323   49.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1985   29.0979   51.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1395   25.6284   54.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9054   24.3626   52.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2440   31.0908   54.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0182   33.4933   53.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4930   33.8989   54.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6193   34.2223   55.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9112   32.4533   54.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2054   32.1963   52.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2526   33.6057   51.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7499   33.1771   50.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1902   34.8193   50.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10  1  1  0
 27 23  1  0
  9  4  1  0
  2 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
M  END
> <name>
MCULE-1852060323

> <smiles>
Cc1ccc(-c2cc(C(=O)NCCN3CCOC3=O)c3ccccc3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.55465

> <delta_g>
-13.059

$$$$
MCULE-1270529562
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.0332   29.7416   53.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8903   30.7844   54.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5675   32.0048   54.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4121   32.8620   54.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8205   30.6221   55.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1978   29.6729   56.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9686   28.3027   56.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2908   27.3652   56.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8475   27.7877   58.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0887   29.1265   58.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6269   29.4366   59.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8587   30.7349   59.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5773   31.7640   59.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0248   31.4388   57.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7612   30.0952   57.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5307   32.2012   52.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5944   33.2509   53.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5162   33.4462   52.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9406   33.2402   50.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7335   33.4293   49.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2232   33.2285   48.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0103   33.4139   47.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3336   33.8084   47.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8523   34.0124   48.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0759   33.8299   49.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6201   34.0414   51.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8586   33.8565   52.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4335   34.0846   53.3379 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.1665   28.7687   53.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1307   29.7124   52.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9103   29.9563   52.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879   31.6057   55.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9518   30.1941   54.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5291   27.9708   55.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1078   26.2957   56.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033   27.0370   58.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2972   30.9868   60.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7830   32.8098   59.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7896   32.2397   57.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0290   31.2437   52.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9500   32.5520   52.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1011   34.2060   53.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1918   32.9067   54.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1749   32.9163   48.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5858   33.2489   46.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9674   33.9588   46.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9011   34.3252   48.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 15  6  1  0
 27 18  1  0
 15 10  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  CHG  1  28  -1
M  END
> <name>
MCULE-1270529562

> <smiles>
CN(Cc1cccc2ncccc12)C(=O)CCc1nc2ccccc2nc1[O-]

> <IC50[nM]>


> <minimizedAffinity>
-10.46409

> <delta_g>
-13.901

$$$$
MCULE-9052092365
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.8827   28.5750   55.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1419   29.7772   54.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6780   30.7773   55.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0150   30.7192   56.6291 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7532   29.5152   57.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2067   28.4246   56.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1516   27.4196   57.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   27.8299   58.6889 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9727   29.1124   58.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5317   29.8991   59.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   27.5391   54.4034 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4679   27.9636   53.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6773   23.6079   51.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1535   24.9807   51.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6309   25.5152   52.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9344   26.8214   52.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6552   27.0564   51.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1642   25.9004   50.6310 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9604   32.0692   54.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0294   32.8674   55.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2176   33.1575   54.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0813   33.1599   53.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1759   33.4488   52.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4136   33.7417   52.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5580   33.7474   54.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4648   33.4588   55.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7720   26.4043   57.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2278   29.4714   60.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6291   29.8930   59.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1649   30.9334   59.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5250   26.5471   54.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0456   28.6146   52.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6099   28.4921   53.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4952   23.0830   52.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7428   23.6544   50.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4399   23.0657   50.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7359   25.0024   53.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3144   31.8485   53.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0359   32.6637   54.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942   33.8196   55.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3743   32.2687   56.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1056   32.9327   52.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0615   33.4453   51.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2760   33.9683   52.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5347   33.9796   54.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5830   33.4679   56.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 12 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
  6  1  1  0
 26 21  1  0
  9  5  1  0
  7 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-9052092365

> <smiles>
Cc1cc(CNc2nc(CCc3ccccc3)nc3c2cnn3C)on1

> <IC50[nM]>


> <minimizedAffinity>
-10.79059

> <delta_g>
-10.713

$$$$
MCULE-8870499729
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   19.0460   30.2133   54.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8396   28.7061   54.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3047   28.6298   56.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4681   27.4868   57.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772   27.6280   58.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1088   28.9002   58.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9346   30.0463   58.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5343   29.8962   56.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2730   30.9873   55.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8040   30.2047   52.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1448   29.8413   52.7547 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7272   30.6453   53.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1998   31.7408   53.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8113   28.8141   51.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647   27.5173   51.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7213   26.7001   52.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0623   25.6849   52.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9983   25.8607   50.9991 N   0  0  0  0  0  2  0  0  0  0  0  0
   16.6346   27.0167   50.7315 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2383   30.3919   53.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3415   29.3190   52.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3128   31.7105   52.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6330   32.4289   53.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9167   33.0311   54.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1417   33.6669   54.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0968   33.7023   53.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8297   33.1008   52.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6068   32.4637   52.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7800   28.4224   54.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3856   28.0216   54.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2797   26.4910   56.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0191   26.7340   59.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4304   28.9956   59.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1110   31.0459   58.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3789   31.5655   56.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   31.7168   55.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1573   30.3800   53.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8576   31.1207   51.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3877   29.3870   51.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8951   29.1896   50.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7989   28.6212   52.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9241   26.8300   54.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6312   24.8174   52.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4349   28.3485   53.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4393   29.3176   51.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2274   29.4895   51.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1748   31.5654   51.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5247   32.3382   53.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1689   33.0025   55.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3533   34.1405   55.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0607   34.2047   53.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5830   33.1282   51.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4043   31.9843   51.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 11 12  1  0
 12 13  2  0
 12  1  1  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 19 15  2  0
  9  1  1  0
 28 23  1  0
  8  3  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  CHG  1  18  -1
M  END
> <name>
MCULE-8870499729

> <smiles>
CN(Cc1cc[n-]n1)C(=O)C1(N(C)Cc2ccccc2)Cc2ccccc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.76383

> <delta_g>
-15.069

$$$$
MCULE-6523706372
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.6872   32.9901   53.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0562   32.9732   57.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7101   33.1583   55.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2758   32.9737   55.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9657   33.1332   54.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0180   33.4647   53.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9167   33.6931   51.9974 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1657   33.9702   51.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4504   34.2658   50.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0770   33.9403   52.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3297   33.6217   53.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6762   33.4632   55.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0893   31.7187   53.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8469   31.4275   54.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2490   30.9220   55.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1418   29.5882   55.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799   29.1220   56.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3555   27.6504   57.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9186   29.9769   57.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9747   31.3175   57.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6416   31.8318   56.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4124   32.1342   58.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0449   31.0488   59.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3154   29.7364   59.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1262   33.8438   53.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2573   33.4005   58.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1583   31.9001   57.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0054   33.4841   57.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5085   32.7186   56.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2121   35.0567   50.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8221   33.3570   49.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5283   34.6031   49.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1595   34.1318   52.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8090   31.7701   52.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8221   30.9140   53.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2595   32.3505   54.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2411   30.6623   53.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3390   27.4550   58.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4231   27.2828   56.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2130   27.1315   56.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1469   32.9010   58.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6046   32.7015   59.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1175   30.9539   59.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9499   31.2988   60.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9856   28.8687   59.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4763   29.5039   59.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  2  0
 21 15  1  0
 11  6  1  0
 24 19  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
M  END
> <name>
MCULE-6523706372

> <smiles>
Cc1cc(NCCc2nc(C)c3c(n2)CCC3)n2nc(C)cc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.61345

> <delta_g>
-13.293

$$$$
MCULE-2576064229
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.6775   32.9082   53.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9923   33.0148   57.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6620   33.1758   55.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2392   32.9476   55.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9426   33.0870   53.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9972   33.4406   53.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9088   33.6566   51.7386 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1551   33.9649   51.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4512   34.2579   49.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0515   33.9681   52.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2980   33.6375   53.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6306   33.4997   54.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0627   31.6392   53.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7867   31.3830   53.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1300   30.7941   55.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9862   29.4678   55.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3174   28.9438   56.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1435   27.4581   56.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7875   29.7227   57.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9310   31.0785   57.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6028   31.6250   56.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4172   32.0452   58.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1692   31.3650   59.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3715   30.1732   59.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1905   29.1325   58.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227   33.7590   53.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1684   33.4164   57.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1311   31.9480   57.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9182   33.5627   57.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4691   32.6774   56.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2319   35.0304   49.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8024   33.3419   49.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5390   34.6188   49.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1288   34.1889   52.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8189   31.6608   51.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7756   30.8319   53.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2503   32.3322   53.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1489   30.6791   53.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1115   27.1848   57.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2037   27.1550   56.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9879   26.9462   56.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0903   32.7716   57.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5305   32.5291   58.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1477   31.0190   59.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3097   32.0846   60.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9078   29.7148   60.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3801   30.5227   60.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1425   28.5978   58.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3759   28.4645   59.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12  3  2  0
 21 15  1  0
 11  6  1  0
 25 19  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
M  END
> <name>
MCULE-2576064229

> <smiles>
Cc1cc(NCCc2nc(C)c3c(n2)CCCC3)n2nc(C)cc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.76208

> <delta_g>
-13.563

$$$$
MCULE-8510504222
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   16.4449   25.8502   52.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777   27.0770   52.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9461   27.4932   51.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6315   28.6420   51.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2144   28.9546   52.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0127   29.9608   53.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3441   29.8438   54.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9077   28.7831   55.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1502   27.7666   54.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8351   27.9152   53.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3123   28.7320   56.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7264   29.8818   57.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0942   29.7836   58.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0821   28.6309   59.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6872   27.5282   58.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3012   27.5292   57.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4614   31.0476   52.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8680   31.4207   52.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0920   32.5623   53.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4951   33.1254   53.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2011   33.3453   54.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5071   33.8412   54.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1193   34.1240   53.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4204   33.9091   52.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0090   34.1794   50.9800 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1201   33.4136   52.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4206   25.8031   54.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173   25.8173   52.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0138   24.9939   52.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7300   29.2761   50.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7589   30.8542   56.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4144   30.6996   59.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6702   26.5722   59.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9882   26.5935   56.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8270   31.5683   51.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4334   30.5399   52.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2106   31.7753   51.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3854   33.3732   53.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9333   32.1456   54.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7213   33.1250   55.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0514   34.0082   55.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1474   34.5142   53.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5838   33.2485   51.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 10  5  1  0
 26 20  1  0
 16 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-8510504222

> <smiles>
Cn1ncc2c(NCCc3cccc(F)c3)nc(-c3ccncc3)nc21

> <IC50[nM]>


> <minimizedAffinity>
-10.59847

> <delta_g>
-10.844

$$$$
MCULE-1683430088
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.1314   32.9139   54.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9360   32.7867   55.7359 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3228   32.9788   55.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9923   32.7750   56.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0594   33.2931   54.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2910   33.1178   53.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8370   33.3663   52.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1646   33.7820   51.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9257   33.9374   53.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4243   33.6989   54.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1914   33.8441   55.4733 O   0  0  0  0  0  1  0  0  0  0  0  0
   24.7390   34.0383   50.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2016   34.6690   49.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0817   34.6828   48.6536 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1916   34.0511   49.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0004   33.6559   50.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2306   32.5963   56.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2040   31.1749   57.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7772   30.8973   58.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7763   29.6076   59.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2210   28.5685   58.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6768   28.7798   57.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1818   27.7121   56.6546 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6702   27.9018   55.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6263   29.1261   54.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1339   30.2262   55.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6733   30.0919   56.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0796   33.0802   54.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4939   33.7659   53.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2134   31.9916   53.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2472   32.7804   53.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2308   33.2369   51.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9715   34.2634   53.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1896   35.0970   49.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7128   33.2353   57.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1813   32.8547   56.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2334   31.7128   59.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2127   29.4082   60.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2141   27.5531   58.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2645   27.0294   54.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034   29.2303   53.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1150   31.2164   54.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 27 18  1  0
 10  5  1  0
 27 22  1  0
 16 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 13 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  CHG  1  11  -1
M  END
> <name>
MCULE-1683430088

> <smiles>
CN(Cc1cccc2ncccc12)C(=O)c1ccc(-n2cnnn2)cc1[O-]

> <IC50[nM]>


> <minimizedAffinity>
-11.13082

> <delta_g>
-14.207

$$$$
MCULE-9939931994
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   21.1192   31.0889   52.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7649   31.9634   53.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6643   32.8425   54.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4789   33.3275   55.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8551   33.2683   53.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7899   33.3838   52.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9233   33.8074   51.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1037   34.1408   52.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1530   34.0378   53.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0280   33.6044   54.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1120   33.4877   55.7312 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8355   33.9407   49.8373 S   0  0  0  0  0  6  0  0  0  0  0  0
   22.2950   33.8207   49.4802 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.6493   32.8183   49.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4129   35.2578   49.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753   31.7579   54.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3392   30.4311   55.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8410   29.3316   54.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6939   28.0959   55.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0413   27.9482   56.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5364   29.0034   57.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331   28.7704   58.5300 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2854   29.8042   59.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4924   31.0723   58.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2107   31.2964   57.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6998   30.2649   56.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5055   30.1355   53.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2270   30.8992   52.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8919   31.5737   52.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8608   33.1449   51.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9850   34.4810   51.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0751   34.2973   54.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435   33.7777   50.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3303   32.5648   55.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7171   31.7582   53.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5656   29.4502   53.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3051   27.2378   54.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9189   26.9649   56.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5011   29.6234   60.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8684   31.8808   59.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   32.2918   56.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 26 17  1  0
 10  5  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  CHG  1  13  -1
M  END
> <name>
MCULE-9939931994

> <smiles>
CN(Cc1cccc2ncccc12)C(=O)c1cc(S([NH-])(=O)=O)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.55141

> <delta_g>
-10.465

$$$$
MCULE-4003715985
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   21.6884   32.5920   57.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9511   32.7122   58.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6570   33.0003   57.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7423   33.0124   55.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5187   32.7515   56.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2352   33.3041   54.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5507   33.7341   54.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0150   34.0095   53.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1458   33.8471   52.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8643   33.4322   52.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4446   33.1730   53.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6345   34.1446   50.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0978   34.9462   49.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8163   34.9504   48.5485 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8678   34.1313   48.7597 N   0  0  0  0  0  2  0  0  0  0  0  0
   25.7447   33.6626   50.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5579   32.2927   58.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6275   30.8936   59.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1432   27.7901   56.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5999   27.4702   57.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0890   28.4723   58.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1252   29.8051   58.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6600   30.1168   57.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1733   29.1124   56.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2219   33.8558   55.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0487   34.3484   53.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4064   32.8354   53.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1727   35.5263   49.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4600   32.9655   50.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6193   32.3765   58.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6104   33.0155   59.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0173   30.8862   60.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6873   30.6818   59.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7592   26.9994   56.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5749   26.4267   58.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4486   28.2143   59.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6785   31.1595   56.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8131   29.3650   55.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  9 10  1  0
 10 11  2  0
  4  5  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5  1  1  0
 11  6  1  0
 16 12  2  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 16 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-4003715985

> <smiles>
c1ccc(CCc2noc(-c3ccc(-c4cn[n-]c4)nc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.04655

> <delta_g>
-11.965

$$$$
MCULE-6659593336
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.7832   30.6155   53.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9291   30.1403   54.5286 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1189   29.0954   54.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5085   28.9374   53.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9297   29.9338   52.4967 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5887   27.9394   52.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8828   28.1603   51.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9823   27.1923   51.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8081   26.0342   52.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5477   25.8874   53.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4328   26.8053   53.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5103   31.8170   52.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0390   32.6556   53.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0457   34.0581   53.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1953   33.7695   52.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8963   33.3209   52.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4359   33.1613   53.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3004   33.4485   54.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5990   33.8969   54.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8941   28.2452   55.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4455   28.8462   57.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7402   30.2105   57.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2623   30.7223   58.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4819   29.8484   59.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2200   28.5256   59.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7093   28.0574   58.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0353   29.0845   51.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4145   27.3446   50.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1018   25.2551   51.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079   24.9695   53.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8251   32.4323   52.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3681   31.4829   52.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0506   32.0365   54.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3774   33.5257   54.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0689   34.4129   52.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5483   33.8954   51.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2299   33.0912   51.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9535   33.3198   55.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2706   34.1233   55.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8113   28.0983   55.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4261   27.2971   55.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594   30.8771   56.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4944   31.7930   58.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8936   30.2557   60.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4881   26.9820   58.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 13 12  1  0
 12  1  1  0
  1  2  1  0
  2  3  2  0
  3 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4  5  1  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  5  1  2  0
 26 21  1  0
 11  6  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-6659593336

> <smiles>
c1ccc(CCc2nc(Cc3cccnc3)n(-c3ccccn3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.57235

> <delta_g>
-14.714

$$$$
MCULE-6346777367
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5791   30.9157   59.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8895   31.5702   60.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6210   31.4660   58.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3465   29.4393   59.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2858   27.3005   52.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9453   28.1599   54.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0603   29.6233   53.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6789   30.3799   54.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.8570   54.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1480   29.7646   55.7970 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7760   30.3173   56.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8855   29.2740   57.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4410   28.0824   57.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9826   28.3889   56.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3900   27.5796   55.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6176   32.8849   58.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4233   33.0769   57.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1111   33.3033   55.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3527   33.2368   55.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3499   33.0127   55.9856 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7669   32.9191   57.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5818   33.3284   53.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6630   32.7602   52.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8765   32.8305   51.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0082   33.4692   50.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9272   34.0376   51.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7122   33.9652   53.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184   34.5434   53.9541 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3912   30.8700   58.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798   29.0559   59.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2800   28.8788   59.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862   26.5191   53.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6326   27.9246   52.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0577   26.8310   52.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6598   30.0556   52.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247   32.3196   55.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7966   32.0558   53.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0146   32.2816   53.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5878   33.2349   58.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0379   33.4581   59.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1168   33.4944   55.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7660   32.2545   53.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1487   32.3802   50.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1753   33.5244   49.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8223   34.5435   51.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19 20  2  0
 20 21  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  6  2  0
 14 10  1  0
 21 17  1  0
 27 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-6346777367

> <smiles>
Cc1cc(C)n2nc(CC(=O)NCc3cc(-c4ccccc4F)no3)nc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.65053

> <delta_g>
-14.37

$$$$
MCULE-1043753148
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.4495   30.0000   53.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1880   31.0982   53.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7856   31.4283   54.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4071   30.5361   55.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5468   29.6172   55.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8002   30.5023   57.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9152   29.2659   57.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2987   29.2325   59.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561   30.4235   59.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4195   31.6084   59.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0494   31.6773   57.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2143   29.9248   52.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6017   29.2923   52.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4894   27.7977   53.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7248   32.5644   54.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1919   33.0135   53.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5118   33.3569   53.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4018   33.5070   54.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7300   33.8633   54.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1749   34.0709   53.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2871   33.9222   52.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9559   33.5647   52.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7453   34.1343   50.7139 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1069   34.7175   49.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9034   34.7077   48.6035 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0598   34.1075   49.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9776   33.7557   50.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7067   28.3339   57.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3968   28.2708   59.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8603   30.4248   60.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6240   32.5502   59.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8095   30.1093   53.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2903   30.8772   52.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5451   29.2428   52.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1061   29.4024   51.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4779   27.6450   54.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5591   27.4038   52.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3504   27.2693   52.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2014   33.3824   55.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5686   32.2433   55.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0577   33.3448   55.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291   33.9809   55.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2221   34.3512   52.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2546   33.4465   51.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869   35.1290   49.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 22  2  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4  5  1  0
  5  1  2  0
 22 17  1  0
 11  6  1  0
 27 23  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 24 45  1  0
M  END
> <name>
MCULE-1043753148

> <smiles>
CC(C)c1nc(COc2cccc(-n3cnnn3)c2)n(-c2ccccn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.7565

> <delta_g>
-12.357

$$$$
MCULE-2664296084
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.5767   31.3047   58.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0932   29.9008   57.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152   28.9421   58.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7745   27.6409   58.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2337   27.3322   57.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1137   28.2194   56.3419 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5340   29.4842   56.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4925   30.4035   55.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5437   30.1539   54.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5959   28.9438   53.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6671   28.6863   52.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7013   29.6421   52.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6655   30.8609   53.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5912   31.1135   54.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5720   32.3030   54.8626 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9817   32.9762   56.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0330   33.7293   57.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2793   31.7978   56.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8527   33.2113   54.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3003   33.3290   54.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7831   33.2487   55.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2462   33.5170   55.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0970   33.7499   54.8524 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   33.7699   53.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1632   33.9729   52.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1165   33.8938   51.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9364   33.6555   52.0137 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2064   33.5778   53.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2572   31.3231   58.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7042   31.9501   58.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6589   29.2171   59.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8539   26.8774   59.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8814   26.3040   57.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3638   28.1967   54.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6959   27.7285   52.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688   29.4337   51.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9100   31.6171   52.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2515   31.2501   55.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2324   33.1609   54.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5605   34.0886   53.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7061   32.2983   53.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6428   33.5172   56.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2276   34.1575   52.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2536   34.0154   50.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 16 17  2  0
 16 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 20  1  0
  7  2  1  0
 14  9  1  0
 28 24  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-2664296084

> <smiles>
Cc1c(C(=O)NCc2cccnc2Oc2ccccc2F)cnc2ccnn12

> <IC50[nM]>


> <minimizedAffinity>
-11.24096

> <delta_g>
-9.551

$$$$
MCULE-1767223116
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   20.4837   31.6579   54.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2484   30.8948   53.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5354   28.1967   53.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3863   28.9555   52.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4839   30.3366   52.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7282   30.9646   52.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8922   30.2191   53.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7812   28.8320   53.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5810   26.8431   53.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3797   26.1168   53.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7026   24.2133   51.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3865   25.5383   51.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0918   26.1933   50.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8535   33.0535   53.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3476   33.2938   53.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0846   33.4143   55.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4459   33.6634   55.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1122   33.8078   53.8836 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3805   33.7097   52.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0170   33.4645   52.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3857   31.5109   55.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7550   31.0589   56.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1549   31.9857   57.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4948   31.5602   58.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4269   30.2092   59.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7527   29.8022   60.4643 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0193   29.2754   58.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6800   29.6998   57.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0267   30.1225   52.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2792   31.6064   52.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4018   28.4657   52.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5752   30.9311   52.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963   32.0520   52.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6887   28.2343   53.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190   26.7930   53.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3083   25.2892   53.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9478   23.6772   52.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6958   23.7502   50.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303   33.3314   53.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4535   33.6654   54.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5941   33.3134   56.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0166   33.7484   55.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8969   33.8315   51.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4706   33.4051   51.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8887   32.4883   55.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7574   30.7026   54.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2006   33.0560   57.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8143   32.2902   59.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9642   28.2089   58.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3506   28.9630   56.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 12 10  1  0
 10  9  1  0
  9  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  1  0
  2  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  2  0
  8  3  1  0
 20 15  1  0
 28 22  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-1767223116

> <smiles>
NC(=O)COc1cccc(CN(Cc2ccncc2)Cc2ccc(F)cc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.41568

> <delta_g>
-18.528

$$$$
MCULE-4827867550
     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   23.4022   32.9702   56.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0801   32.9543   56.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9711   32.4635   57.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1775   32.1715   58.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0912   32.5049   57.3827 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.5094   33.3002   53.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0800   33.4630   54.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2722   34.0807   54.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5116   34.2997   53.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4726   33.8247   52.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5890   33.9699   51.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2055   32.6810   53.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9703   32.5754   54.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0796   33.4274   53.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6951   32.2861   58.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6457   30.9302   59.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1311   29.8428   58.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0675   28.5148   58.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5752   27.5141   57.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1380   27.8329   56.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   29.1529   56.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6822   30.1546   57.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2614   34.8087   51.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9970   33.0429   50.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5954   34.1664   50.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1712   31.6644   53.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1322   32.6702   52.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8371   32.4731   55.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0612   33.0096   53.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1554   31.5851   53.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5922   33.0831   59.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8722   32.3342   57.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6598   30.6646   59.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9573   31.0117   60.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4077   28.2592   59.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5321   26.4731   58.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7521   27.0435   55.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8433   29.4051   55.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7177   31.1953   56.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 12  1  0
 12  6  1  0
  6  7  1  0
  7  1  1  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3  4  2  0
  4  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10  6  2  0
  5  1  1  0
 22 17  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
M  CHG  1   5  -1
M  END
> <name>
MCULE-4827867550

> <smiles>
COCc1c(-c2nc(CCc3ccccc3)n[n-]2)noc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.25338

> <delta_g>
-13.739

$$$$
MCULE-4783922676
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.4055   31.4967   54.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5478   32.3739   54.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7159   31.7708   54.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1355   29.0594   52.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5916   29.1315   54.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4489   27.9883   54.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8607   28.1979   56.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2756   29.4728   56.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1201   30.1179   54.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7918   30.0195   57.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9540   31.4115   57.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4511   31.9859   58.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7867   31.1774   59.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198   29.7947   59.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1214   29.2137   58.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9051   27.4952   58.5096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.1445   33.1352   54.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5615   33.2704   54.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9887   33.3499   55.6921 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3470   33.3912   55.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7700   33.3432   54.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6646   33.3024   53.5953 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8027   33.2998   52.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2364   32.2347   51.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3384   32.1819   50.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0109   33.1865   49.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5851   34.2395   50.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4865   34.2987   51.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3953   31.0011   54.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0493   28.8877   52.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3685   30.0055   52.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6490   28.2313   52.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6866   32.0555   56.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5775   33.0765   58.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1830   31.6284   60.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8811   29.1580   60.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0362   33.3946   52.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5252   33.8128   54.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7065   31.4334   51.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8865   31.3454   49.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0889   33.1494   48.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1210   35.0321   49.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9486   35.1342   52.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9  5  2  0
 22 18  1  0
 28 23  1  0
 15 10  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-4783922676

> <smiles>
Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1nnnn1-c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.75898

> <delta_g>
-14.679

$$$$
MCULE-1367304423
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.3698   31.2928   53.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1672   31.7672   52.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0986   31.9507   54.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7941   29.9492   53.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7935   30.1282   54.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2676   32.9239   58.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7593   31.6584   58.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2210   31.8323   57.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5749   30.4127   59.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0416   29.4583   58.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8476   28.0914   58.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3029   27.4116   57.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9461   28.1046   55.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1165   29.4860   55.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858   30.1396   56.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9545   31.4844   57.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5151   33.3177   54.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9808   33.4119   54.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6009   33.4958   55.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9177   33.6992   55.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1278   33.7439   53.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9287   33.5116   53.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8539   33.4210   51.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3319   34.4990   51.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2778   34.4619   49.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7561   33.3468   48.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2970   32.2668   49.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3481   32.2986   51.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3492   31.4607   55.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6046   29.3268   54.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3341   29.4601   52.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3223   32.7830   60.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9005   33.7749   58.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2262   33.1243   58.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8609   31.9084   58.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5311   30.9647   57.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3189   32.7484   57.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5299   30.0693   59.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9372   30.5657   60.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1151   27.5538   59.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1524   26.3233   57.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5314   27.5560   55.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2250   33.6500   53.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0304   33.9581   54.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7532   35.3814   51.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6480   35.3150   49.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7064   33.3182   47.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8909   31.3815   49.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9884   31.4359   51.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14 15  2  0
 15 16  1  0
 16  7  1  0
 15 10  1  0
 22 18  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 17 43  1  0
 17 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-1367304423

> <smiles>
CC1(C)Cc2cccc(OCC(=O)NCc3nnnn3-c3ccccc3)c2O1

> <IC50[nM]>


> <minimizedAffinity>
-10.3282

> <delta_g>
-13.519

$$$$
MCULE-8025916077
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.2245   31.3092   53.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9183   31.8376   52.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0383   31.9298   54.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7476   29.9058   53.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7538   29.8577   54.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2234   31.8299   57.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7671   31.6650   58.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2756   32.9594   58.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5948   30.4630   59.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0621   29.4625   58.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8943   28.1003   58.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3563   27.3601   57.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9840   27.9927   56.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1280   29.3751   55.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6870   30.0874   57.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9564   31.4327   57.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4161   33.3100   54.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8792   33.4598   54.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5195   33.5777   55.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8450   33.6478   55.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0415   33.5819   53.8151 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8151   33.4914   53.2347 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7055   33.4555   51.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3126   34.4891   51.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2392   34.5071   49.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5563   33.4983   49.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4821   33.5122   47.6743 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9439   32.4753   49.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0136   32.4509   51.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3807   31.4043   55.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6207   29.3367   54.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2782   29.4848   52.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8771   31.9039   58.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5195   30.9595   57.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3174   32.7444   57.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3139   32.8585   59.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9193   33.7943   58.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2400   33.1567   58.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5537   30.1440   59.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9610   30.6514   60.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1773   27.6155   59.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2226   26.2737   57.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5723   27.3914   55.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1147   33.6471   53.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9141   33.9183   54.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8511   35.2918   51.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7199   35.3160   49.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4026   31.6820   49.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5233   31.6400   51.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 14 15  2  0
 15 16  1  0
 16  7  1  0
 15 10  1  0
 22 18  1  0
 29 23  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 17 44  1  0
 17 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-8025916077

> <smiles>
CC1(C)Cc2cccc(OCC(=O)NCc3nnnn3-c3ccc(F)cc3)c2O1

> <IC50[nM]>


> <minimizedAffinity>
-10.34323

> <delta_g>
-11.774

$$$$
MCULE-8182300984
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.1823   31.7900   57.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3686   29.5075   56.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0864   28.1975   56.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4195   27.6661   57.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0026   28.3886   58.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2603   29.7393   58.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9441   30.3268   57.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9814   30.1048   55.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9564   27.3031   51.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7508   28.0501   52.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4727   29.3894   52.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2287   30.0599   53.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2281   29.3781   54.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4474   28.0482   53.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7327   27.3721   53.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2360   31.9972   56.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9638   32.6899   54.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8312   33.0126   54.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1572   33.0312   54.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3231   33.4731   54.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3976   33.7780   53.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2624   33.6319   52.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3178   33.9265   51.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1356   33.7682   50.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9032   33.3232   49.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8732   33.0354   50.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0359   33.1773   52.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0082   32.8861   52.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2558   32.2525   56.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4855   32.2485   58.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2160   26.5982   57.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2557   27.9083   59.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7121   30.3453   59.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2437   26.6329   51.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4060   28.0184   50.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366   26.7098   50.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6696   29.9096   52.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   31.1217   53.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2496   27.5096   54.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1826   31.6324   56.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3925   33.5777   55.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3456   34.1306   54.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2822   34.2802   52.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9439   33.9892   49.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7500   33.1950   48.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7  2  1  0
 28 19  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-8182300984

> <smiles>
Cc1ccc(Oc2ncccc2CNC(=O)c2ccc3cccnc3n2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.55447

> <delta_g>
-7.823

$$$$
MCULE-2344022306
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   18.8550   28.0358   55.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1443   27.2874   56.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6879   27.9026   57.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9540   29.2771   58.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5359   29.9178   59.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727   30.0386   56.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1221   29.4143   55.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717   28.1568   53.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2639   29.3422   53.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2973   27.4926   54.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1533   27.2063   52.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1474   24.9585   51.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3601   25.9947   52.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9650   31.3740   56.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8467   32.1704   55.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2336   32.6145   55.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2089   32.7430   56.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5455   33.1751   55.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4361   33.2803   56.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6806   33.4219   54.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9092   33.8431   53.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0970   34.0861   52.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0099   33.9112   51.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8097   33.5062   52.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5927   33.2347   53.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4194   32.8403   54.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9437   26.2059   56.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9093   27.3000   58.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1076   29.4462   60.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6277   29.7841   59.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2980   30.9918   59.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8954   30.0136   54.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4468   26.4847   54.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0607   26.8459   51.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4918   27.7731   51.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9462   23.9783   52.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2914   25.2548   51.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0510   24.8937   51.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3776   26.3367   53.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9396   25.5168   53.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3891   31.5772   54.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2118   33.0467   55.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0140   32.5283   57.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7495   33.9803   54.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0809   34.4190   52.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1663   34.1117   50.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9838   33.3737   51.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 11  1  0
 11  8  1  0
  8  9  2  0
  8 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  6  7  2  0
  7  1  1  0
 26 16  1  0
 25 20  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END
> <name>
MCULE-2344022306

> <smiles>
CCCC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccccc3n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.63234

> <delta_g>
-16.176

$$$$
MCULE-5805156301
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   20.6851   30.0791   59.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0589   29.3545   58.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8748   27.9681   58.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2981   27.2744   57.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8989   27.9536   55.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0807   29.3445   55.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6526   30.0494   56.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3163   27.3276   54.8597 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7363   27.9340   53.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6339   29.1421   53.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1928   26.9493   52.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2694   25.9163   53.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5092   27.6747   51.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8683   31.4025   57.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7860   32.1146   55.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1795   32.5686   55.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1299   32.7091   56.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4728   33.1537   55.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3351   33.2880   56.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6422   33.3922   54.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8839   33.8067   54.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0993   34.0606   52.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0284   33.9065   51.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8158   33.5109   52.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5687   33.2254   53.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3821   32.8461   54.0641 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3150   29.6508   60.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7787   29.9710   59.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4196   31.1455   59.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1878   27.4185   59.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   26.1854   57.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7691   29.8894   55.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3241   26.2976   54.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0522   26.4050   52.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3372   25.9921   54.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2331   26.1046   53.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5723   24.9075   53.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8063   28.4205   51.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2679   28.1792   50.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9606   26.9472   50.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3819   31.4561   54.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1208   32.9840   55.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9101   32.4949   57.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7116   33.9293   54.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0934   34.3865   52.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2076   34.1153   50.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0018   33.3965   51.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5  6  1  0
  6  7  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7  2  1  0
 26 16  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
M  END
> <name>
MCULE-5805156301

> <smiles>
Cc1ccc(NC(=O)C(C)C)cc1OCc1cc(=O)n2ccccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.69531

> <delta_g>
-14.059

$$$$
MCULE-3967979710
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   22.8424   33.0880   56.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0986   33.2873   55.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4082   33.4576   54.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6581   33.6451   53.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6062   33.6647   52.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2976   33.4990   53.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0351   33.3099   54.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9472   33.8585   51.2287 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   32.9290   50.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7513   31.7636   50.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6767   33.5168   48.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8297   34.7750   48.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3417   32.4925   47.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7878   33.1330   54.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8354   32.3819   54.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6284   31.0477   54.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1240   30.0059   54.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9358   28.7280   54.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4714   27.7759   54.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3046   28.7141   56.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1574   27.5386   56.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4883   27.4615   58.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0123   28.6166   58.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1782   29.7823   58.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7212   31.0152   58.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060   29.8702   56.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9610   30.9951   56.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5792   33.6612   57.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8288   33.4374   57.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9318   32.0196   57.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2461   33.4436   55.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6921   33.7787   53.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4626   33.5173   52.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7888   34.8041   50.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7387   33.7861   48.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5566   35.1807   49.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4064   35.5266   48.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9163   34.5235   48.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0328   31.5479   48.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5219   32.8753   47.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2292   32.3169   47.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8821   32.9288   54.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2022   32.2267   53.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8537   30.1037   53.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7574   26.6462   56.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3597   26.5153   58.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2822   28.5443   60.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6724   30.9043   60.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7672   31.1618   58.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1233   31.8858   58.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  5  6  1  0
  6  7  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  7  2  1  0
 27 16  1  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END
> <name>
MCULE-3967979710

> <smiles>
Cc1ccc(NC(=O)C(C)C)cc1OCc1cc(=O)n2cccc(C)c2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.30141

> <delta_g>
-11.076

$$$$
MCULE-4588003897
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   19.9442   31.3850   57.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8820   28.0108   55.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2244   27.2786   57.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7860   27.9157   58.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0174   29.2966   58.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6195   29.9611   59.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6827   30.0420   57.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1146   29.3953   55.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7462   28.1109   53.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6490   29.3238   53.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3042   27.4444   54.7813 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4549   25.9806   53.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2390   27.1309   52.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375   32.1572   55.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2278   32.5970   55.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2001   32.7181   56.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5399   33.1461   55.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4280   33.2446   56.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6809   33.3974   54.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9112   33.8148   54.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1057   34.0620   52.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0222   33.8973   51.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3069   34.1931   50.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8199   33.4940   52.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5966   33.2183   53.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4199   32.8272   54.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0516   26.1925   57.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0494   27.3256   59.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2073   29.5062   60.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7114   29.8285   59.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3802   31.0347   59.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8465   29.9816   55.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2962   26.4155   54.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4989   26.0451   54.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068   26.0376   52.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8910   25.0258   52.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1017   26.7203   52.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5602   27.6804   51.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3910   31.5465   55.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1979   33.0354   56.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0004   32.5005   57.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7495   33.9460   54.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0939   34.3918   52.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0682   34.9841   50.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6779   33.2834   49.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3837   34.5290   49.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9929   33.3659   51.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  7  8  2  0
  8  2  1  0
 26 15  1  0
 25 19  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
M  END
> <name>
MCULE-4588003897

> <smiles>
CCC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccc(C)cc3n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.00665

> <delta_g>
-18.536

$$$$
MCULE-8734373471
     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   19.5667   30.2667   55.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7619   29.8758   57.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5347   28.5621   57.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1237   27.6740   56.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9172   28.0134   55.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1176   29.3011   55.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8521   29.6690   53.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8751   29.1585   52.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4550   29.3622   53.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2556   28.8684   51.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7436   27.4497   51.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7891   26.6847   53.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3013   25.3814   53.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7841   24.8772   51.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7706   25.7054   50.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2281   26.9773   50.7662 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8663   31.6874   55.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2469   32.8890   53.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6331   33.9469   54.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9990   31.7743   54.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3597   32.7029   52.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7646   34.0321   51.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6844   33.8711   52.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6929   34.2880   53.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3195   33.9976   54.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1015   33.3977   54.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5768   33.0046   56.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6401   33.2903   53.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0959   30.6135   58.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6774   28.2395   58.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9541   26.6275   57.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7110   28.7414   53.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4404   28.3717   52.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2425   29.9789   52.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0794   28.5835   54.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9095   30.3151   53.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5270   29.5163   51.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2200   28.9008   51.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2034   27.1029   54.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253   24.7563   53.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3964   23.8494   51.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3635   25.3050   49.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0859   32.2717   56.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9858   32.0833   55.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6426   30.9729   54.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0711   33.1953   51.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5105   31.6242   52.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2434   34.9934   50.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3589   33.2107   50.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7510   34.0117   50.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1900   33.4640   56.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5361   33.3472   56.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6131   31.9096   56.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 21  1  0
 21 18  1  0
 18 19  2  0
 18 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 28 23  1  0
  6  1  1  0
 16 11  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END
> <name>
MCULE-8734373471

> <smiles>
Cc1noc(C)c1CC(=O)NCc1cccnc1N(C)CCc1ccccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.28109

> <delta_g>
-13.248

$$$$
MCULE-1377408049
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   22.7059   33.2499   55.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2343   33.4288   56.8606 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2611   33.1066   57.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1228   32.6943   57.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4194   32.7591   55.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8094   33.9166   52.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4620   34.0996   53.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7398   33.8880   54.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4214   33.4805   54.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8555   33.3564   53.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5250   33.5471   52.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6529   33.8045   49.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4662   34.0958   50.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5189   32.3272   54.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1371   31.8962   55.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0072   30.4141   55.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5217   29.5305   54.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5833   28.2667   54.9652 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0987   28.3024   56.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3421   27.2604   57.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8791   27.5948   58.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1597   28.9188   58.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9107   29.9486   57.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3699   29.6383   56.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3759   33.1696   58.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1740   32.3788   57.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2343   34.0509   55.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7912   33.0848   53.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6679   33.4517   50.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5277   34.7137   49.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1334   33.0226   49.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3881   33.1611   54.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9782   31.4441   54.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9514   32.3720   56.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4037   32.2091   54.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1491   29.7972   53.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2863   27.4117   54.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187   26.2157   56.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0831   26.8003   59.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5812   29.1578   59.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1352   30.9921   58.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 24 16  1  0
 24 19  1  0
  3 25  1  0
  4 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END
> <name>
MCULE-1377408049

> <smiles>
COc1ncc(-c2nccn2CCc2c[nH]c3ccccc23)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.51242

> <delta_g>
-7.443

$$$$
MCULE-6644974768
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.1227   30.0764   54.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3882   29.5556   56.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2098   28.1898   56.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8131   27.8771   55.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7395   28.9782   54.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8352   30.2852   57.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375   31.6849   57.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2670   32.3621   58.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6861   31.6449   59.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6692   30.2512   59.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2403   29.5747   58.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2173   31.4502   54.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5938   31.6612   54.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0506   32.9666   54.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9127   33.9276   52.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7368   33.8938   54.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4880   33.5793   54.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4045   33.2872   53.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5898   33.3403   52.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8390   33.6529   51.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2955   28.9580   52.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8229   28.6029   52.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7009   27.1960   52.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8322   26.7989   51.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5055   25.4856   51.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1937   25.1342   52.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3101   26.2141   53.1279 N   0  0  0  0  0  2  0  0  0  0  0  0
   18.5699   26.8551   54.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4992   32.2549   56.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2745   33.4619   58.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0298   32.1786   60.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9935   29.6845   60.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2205   28.4749   58.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8658   32.1885   55.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5927   31.5618   53.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1206   33.0227   55.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3299   33.6979   54.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8983   34.1709   52.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5830   34.1152   54.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3535   33.5606   55.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7432   33.1338   51.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9762   33.6825   50.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604   29.9542   52.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8747   28.1820   52.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3151   28.7451   53.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3580   29.2537   51.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 14 13  1  0
 13 12  1  0
 12  1  1  0
  1  2  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  5  1  1  0
 27 23  1  0
 11  6  1  0
  4 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  CHG  1  27  -1
M  END
> <name>
MCULE-6644974768

> <smiles>
c1ccc(COCc2c(-c3ccccc3)ncn2CCc2nnn[n-]2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.81909

> <delta_g>
-16.102

$$$$
MCULE-3660850474
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.2352   31.3431   54.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2908   32.1232   54.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5363   31.7277   54.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623   28.7840   52.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6361   28.9113   54.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6322   27.7676   55.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0567   28.0342   56.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3094   29.3515   56.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0784   29.9539   55.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8156   29.9736   57.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0089   31.3624   57.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4881   31.9620   58.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7844   31.1806   59.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5994   29.7995   59.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1175   29.2049   58.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9304   27.8762   58.7390 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8847   33.1281   54.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2102   33.2950   53.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3658   33.6609   54.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5894   33.8633   53.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6267   33.7034   52.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5087   33.3547   51.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2909   33.1423   52.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7570   33.2628   50.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1656   33.5730   50.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7214   33.8678   51.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2659   31.0112   54.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1000   28.4986   52.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2838   29.7466   52.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7499   28.0119   52.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7820   31.9828   56.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6317   33.0519   58.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1632   31.6529   60.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8333   29.1801   60.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1054   33.6614   53.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9635   33.5415   55.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3015   33.7881   55.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4917   34.1409   54.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4058   32.8609   51.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7020   32.7098   49.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2832   34.4769   49.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  9  5  2  0
 23 18  1  0
 15 10  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 23 39  1  0
 25 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-3660850474

> <smiles>
Cc1onc(-c2ccccc2F)c1C(=O)NCc1ccc2c(c1)OCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.66674

> <delta_g>
-14.828

$$$$
MCULE-8427446412
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.3345   32.6930   53.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1742   32.7077   54.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9069   32.2582   55.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5584   33.1790   53.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8560   33.3724   52.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1257   33.8036   52.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1063   34.0477   52.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8151   33.8735   54.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5462   33.4455   54.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2912   33.3197   56.4479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.4370   33.9979   50.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6030   34.4201   49.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3506   34.4528   48.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6272   34.0359   48.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6905   33.7584   50.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480   31.9417   55.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2356   30.4676   55.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6282   29.9427   54.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   28.5782   54.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8006   27.7531   55.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3442   28.2077   56.5723 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5145   29.5539   56.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9693   29.9311   58.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3517   31.1563   58.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6899   30.9448   59.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4952   29.6414   60.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0328   29.0673   59.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6768   32.1457   56.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0800   33.1819   51.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1097   34.3779   52.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5903   34.0746   55.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5389   34.6817   49.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0203   34.7415   47.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4826   33.9473   48.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3952   32.2959   56.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8769   32.4391   55.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3225   30.6266   53.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9379   28.1713   53.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6632   26.6682   55.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3809   32.1118   57.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0668   31.7230   60.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7287   28.0113   59.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 22 17  1  0
 27 23  1  0
  9  4  1  0
 15 11  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 24 40  1  0
 25 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-8427446412

> <smiles>
O=C(NCc1cccnc1-n1ccnc1)c1cc(-n2cccn2)ccc1Cl

> <IC50[nM]>


> <minimizedAffinity>
-10.67921

> <delta_g>
-13.619

$$$$
MCULE-5732166142
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   22.9256   33.1413   55.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6911   33.1734   55.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8199   32.9326   57.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1528   32.7475   57.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9091   32.4690   58.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8677   32.8830   56.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1929   33.0382   51.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3947   33.7149   51.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1089   34.1999   52.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6233   34.0091   53.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3522   34.4969   54.6249 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4217   33.3347   53.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7158   32.8531   52.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7620   32.7781   49.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3939   32.5127   50.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6326   32.8884   57.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4314   31.5454   58.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3344   30.3892   57.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1690   29.3671   58.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1941   30.0190   59.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3532   31.3397   59.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0030   27.9148   58.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1853   27.6405   57.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2029   26.6405   57.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2825   32.6997   59.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1943   31.4069   58.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8150   33.0925   58.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7789   33.8661   50.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0576   34.7342   52.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7669   32.3185   52.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6542   33.4213   49.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9835   31.8306   48.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9330   33.2876   48.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7828   33.5845   58.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7449   33.1773   57.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3795   30.2936   56.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0933   29.4938   60.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9987   27.4632   58.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4596   27.4781   59.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6853   28.5678   56.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8600   27.2851   56.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0915   26.5271   58.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 19 20  1  0
 20 21  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
 12 13  2  0
 13  7  1  0
  6  1  1  0
 21 17  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-5732166142

> <smiles>
COc1ccc(F)c(-c2nc(Cn3cc(CCO)cn3)c(C)o2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.23267

> <delta_g>
-13.339

$$$$
MCULE-7857527653
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.4084   29.2749   58.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417   29.7321   57.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2684   28.8538   56.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8982   29.5613   55.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1162   30.9261   55.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6207   32.0067   54.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7878   31.0484   56.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3861   28.8252   54.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7098   29.3911   52.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   28.7442   51.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4747   27.5715   52.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8858   26.7448   51.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053   25.7392   52.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5609   25.9845   53.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2923   27.1309   53.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7291   27.7167   54.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2966   32.2938   57.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6582   32.0743   58.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7971   32.3648   57.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9688   32.1690   57.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3334   32.8665   55.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0941   33.2513   54.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4024   33.7356   54.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0696   34.0900   53.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4295   33.9596   52.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0775   34.3020   51.3993 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1313   33.4812   52.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4773   33.1321   53.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2186   32.6686   53.5426 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8448   29.7296   59.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3361   28.1792   58.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4640   29.5773   58.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2386   32.8400   55.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4450   32.3638   54.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8122   31.6150   54.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3158   30.3030   52.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4316   29.1246   50.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2331   25.3573   54.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901   33.0835   56.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5825   32.5832   58.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7468   32.7413   59.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7264   31.0190   58.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3123   32.9719   55.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9087   33.8386   55.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1003   34.4717   53.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6296   33.3801   51.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  7  2  1  0
 28 22  1  0
 16  8  2  0
 15 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-7857527653

> <smiles>
Cc1nn(-c2ccc3nncn3n2)c(C)c1CCC(=O)Nc1ccc(F)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.8037

> <delta_g>
-11.827

$$$$
MCULE-1598532876
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.8173   31.0695   57.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8284   29.7167   57.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3202   29.1524   58.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2793   28.9153   56.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0188   29.7058   55.5796 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2318   31.0481   55.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8195   32.2000   55.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5900   29.0645   54.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0262   29.7295   53.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6289   29.1776   51.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8446   28.0076   51.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3115   27.2617   51.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6634   26.2100   51.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8245   26.3479   52.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5571   27.4686   53.2303 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9067   27.9550   54.4513 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2838   32.2592   57.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7051   32.0781   58.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2618   32.9140   56.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7333   32.1637   57.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8253   31.6149   57.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1149   33.7538   52.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7814   33.3415   52.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1959   33.0696   53.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9289   33.2089   55.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2571   33.6267   54.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8447   33.8993   53.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5543   32.9323   50.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7463   34.0656   51.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8531   29.6884   59.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0588   28.0853   58.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4130   29.2655   58.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5190   33.0396   55.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6630   32.5087   54.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9717   31.9033   54.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6488   30.6362   53.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9119   29.6328   51.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4268   25.6603   53.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6058   32.4138   58.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2807   33.1281   57.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7833   31.0925   58.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9095   32.8860   59.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3131   33.3019   56.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1889   33.2302   51.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1467   32.7423   53.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8477   33.7430   55.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8923   34.2317   53.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3946   31.9894   50.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6792   33.1440   49.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4503   32.8439   49.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8237   34.2315   51.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2593   34.9641   50.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5  6  1  0
  6  7  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  6  1  2  0
 16  8  2  0
 15 11  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-1598532876

> <smiles>
CCc1ccc(NC(=O)CCc2c(C)nn(-c3ccc4nncn4n3)c2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.68017

> <delta_g>
-15.118

$$$$
MCULE-9939074124
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.4394   29.7340   56.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3879   28.3618   56.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8451   27.7155   58.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8528   27.6234   55.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5272   28.5005   54.9579 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8849   29.7998   55.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6658   30.9781   54.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9138   28.0248   53.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9191   29.0062   52.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3541   28.6231   51.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7897   27.3363   51.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1786   26.6930   50.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8331   25.4448   50.8876 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2448   25.3669   52.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8543   26.5320   52.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4024   26.8265   53.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9772   30.8545   57.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0495   32.1628   56.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5900   32.8894   54.9378 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4793   32.5279   56.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3834   32.4865   57.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8027   33.6750   52.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   34.0490   52.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0504   34.0489   54.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9402   33.6712   54.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7539   33.2877   54.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6954   33.2908   52.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1123   33.6486   49.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   33.6561   50.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4511   28.2724   59.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4781   26.6791   58.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9446   27.7165   58.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4994   31.8727   55.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5510   31.1305   53.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7850   30.8021   53.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3703   30.0033   52.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3316   29.3049   50.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1167   24.4904   52.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9881   30.5891   57.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2961   31.0041   58.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6180   32.9686   57.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4865   32.0327   55.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7204   32.8644   54.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8637   34.3441   52.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9818   34.3478   54.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0026   33.6765   55.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7653   32.9867   52.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8775   33.6445   50.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2249   32.7498   49.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2346   34.5461   49.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1865   34.5499   50.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2088   32.7364   50.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5  6  1  0
  6  7  1  0
 26 27  2  0
 27 22  1  0
  6  1  2  0
 16  8  2  0
 15 11  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-9939074124

> <smiles>
CCc1cccc(NC(=O)CCc2c(C)nn(-c3ccc4nncn4n3)c2C)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.35272

> <delta_g>
-14.732

$$$$
MCULE-1700376704
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.8254   31.0997   57.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8500   29.7476   57.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3310   29.1919   58.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3365   28.9355   56.6722 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0348   29.7261   55.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2344   31.0716   55.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7934   32.2186   55.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5980   29.0773   54.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0050   29.7446   53.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6012   29.1821   51.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8380   27.9991   52.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3084   27.2389   51.1076 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6854   26.1793   51.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8573   26.3270   53.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5744   27.4608   53.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9340   27.9568   54.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2858   32.2904   57.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7503   32.1653   58.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1202   32.9146   56.1214 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6792   32.2036   57.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7784   31.6633   57.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6563   34.0190   51.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9739   33.6988   52.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6410   33.2803   52.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0059   33.0113   53.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6882   33.1653   54.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0176   33.5970   54.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6421   33.8620   53.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9153   34.2831   53.6167 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8599   29.7362   59.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0656   28.1262   58.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4237   29.3018   58.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4748   33.0472   55.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6280   32.5506   54.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9514   31.9059   54.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6124   30.6617   53.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8628   29.6390   51.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784   25.6374   53.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6672   32.3836   58.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1858   33.1792   57.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8909   31.2111   58.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9963   33.0175   59.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1813   33.3053   56.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6346   34.4781   51.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7993   33.0940   50.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0363   34.7202   50.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0854   33.1610   51.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9585   32.6752   53.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5725   33.7279   55.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5  6  1  0
  6  7  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 23  1  0
  6  1  2  0
 16  8  2  0
 15 11  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-1700376704

> <smiles>
Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc4nncn4n3)c2C)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.69483

> <delta_g>
-13.6

$$$$
MCULE-8432886893
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.6937   30.9337   57.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8697   29.6157   57.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4595   29.1721   58.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4368   28.6996   56.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9577   29.3961   55.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1028   30.7667   55.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6698   31.7861   54.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4105   28.6975   54.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7021   29.3242   53.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2138   28.7179   52.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4607   27.5376   52.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651   26.7378   51.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2693   25.7213   52.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5207   25.9337   53.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2678   27.0666   53.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7181   27.6067   54.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0576   32.2224   57.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   32.1799   58.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2833   33.0706   56.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5669   32.2136   57.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6033   31.5808   57.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1076   32.7525   53.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5251   33.2101   53.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3106   33.4934   52.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6244   33.9178   52.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3573   34.1831   51.7754 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1838   34.0688   54.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4167   33.7913   55.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0866   33.3620   55.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8855   29.6038   59.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4249   28.0743   58.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5046   29.5099   58.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2924   32.6747   55.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5251   32.0698   54.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8718   31.3675   54.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2950   30.2474   53.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3989   29.1367   51.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1788   25.2919   54.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3119   32.4340   58.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0741   33.0074   56.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5284   31.2541   58.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5416   33.0738   58.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3757   33.5555   56.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   32.5948   54.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5580   33.5189   53.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1099   31.8094   53.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8813   33.3780   51.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2258   34.4052   54.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8631   33.9115   56.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5  6  1  0
  6  7  1  0
 29 23  1  0
  6  1  2  0
 16  8  2  0
 15 11  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-8432886893

> <smiles>
Cc1cc(F)ccc1NC(=O)CCc1c(C)nn(-c2ccc3nncn3n2)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.75705

> <delta_g>
-13.554

$$$$
MCULE-9401207946
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.8730   31.1057   57.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9487   29.7842   57.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4245   29.3384   59.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5256   28.8869   56.8675 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1480   29.6054   55.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3597   30.9667   55.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0536   32.0062   54.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6282   28.9340   54.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9640   29.5851   53.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5026   29.0056   52.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7354   27.8294   52.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1578   27.0534   51.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5330   26.0274   52.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7500   26.2105   53.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019   27.3334   53.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9227   27.8458   54.7661 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2649   32.3647   57.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7109   32.3183   58.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3165   33.1206   56.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6933   32.2640   57.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6765   31.5335   57.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7770   33.9332   51.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1427   33.7515   52.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8017   33.3752   52.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2239   33.1766   53.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9771   33.3398   55.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3194   33.7010   54.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8989   33.9002   53.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8619   29.8655   59.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2679   28.2544   59.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4960   29.5652   59.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7774   32.9441   55.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9401   32.1752   54.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2170   31.6678   54.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5668   30.5043   53.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7203   29.4430   51.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796   25.5544   54.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6022   32.5071   58.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1720   33.1980   57.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8474   31.4239   59.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9082   33.2358   59.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4530   33.6604   56.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8274   34.2341   51.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7318   32.9860   50.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2371   34.7128   50.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1968   33.2343   51.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1647   32.8886   53.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9276   33.8304   55.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9611   34.1768   53.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  5  6  1  0
  6  7  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  6  1  2  0
 16  8  2  0
 15 11  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-9401207946

> <smiles>
Cc1ccc(NC(=O)CCc2c(C)nn(-c3ccc4nncn4n3)c2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.65026

> <delta_g>
-14.86

$$$$
MCULE-4771423613
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.2164   29.0597   58.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8222   29.6674   57.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4432   28.8880   56.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1342   29.7360   55.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3465   31.0606   55.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1081   32.2173   54.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7874   31.0398   57.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6737   29.2128   54.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1495   29.9654   52.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7486   29.5259   51.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123   28.3952   51.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3698   27.7508   50.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6372   26.7043   51.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7506   26.7349   52.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1405   25.8086   53.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5491   27.7922   52.8020 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9019   28.1631   54.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1500   32.2004   57.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5435   32.0454   58.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6279   32.1158   57.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664   31.4722   57.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2734   32.9730   56.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0229   33.2889   55.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3772   33.1506   54.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0491   33.4433   52.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3674   33.8746   52.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0127   34.1555   51.7416 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.0235   34.0180   54.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3510   33.7250   55.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8209   29.6694   59.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   28.0411   58.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3136   29.0187   58.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   33.1202   55.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9927   32.3747   54.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2334   32.0121   54.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8029   30.8450   52.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0688   30.0420   50.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3656   26.1504   54.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0506   25.7867   53.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5508   24.7987   53.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1242   33.1198   57.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4241   32.2471   58.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7067   32.8514   59.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5996   31.0581   58.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3557   33.4328   56.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3323   32.8086   53.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5371   33.3327   51.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0684   34.3608   54.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8704   33.8384   56.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  7  2  1  0
 29 23  1  0
 17  8  2  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-4771423613

> <smiles>
Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.63873

> <delta_g>
-11.907

$$$$
MCULE-4258417756
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   24.6997   33.9792   52.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3917   33.5037   52.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7929   33.2219   53.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5094   33.4072   54.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8098   33.8735   54.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4075   34.1556   53.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9068   33.1161   55.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6543   32.8495   56.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7101   32.6829   57.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9355   32.8088   58.1033 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7329   33.1044   56.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5076   32.3623   58.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5976   31.0449   58.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1175   30.0149   58.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1341   28.7692   58.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6729   27.6284   58.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   27.7277   56.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1703   28.9662   56.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6327   30.1092   56.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2862   34.2091   50.9147 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5545   33.6513   49.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2678   37.5958   46.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8476   36.5493   47.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1766   36.6146   47.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   35.6957   48.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9509   34.6653   48.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6180   34.6136   48.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0399   35.5446   47.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8326   33.3507   51.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7569   32.8540   53.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3967   34.0250   55.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4278   33.0912   59.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194   32.4100   57.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5146   28.6870   59.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6908   26.6531   58.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8256   26.8313   56.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7892   29.0453   55.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6142   31.0837   56.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1670   34.7317   50.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7382   33.0263   50.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2983   33.0948   49.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241   38.3967   46.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0620   38.0155   45.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4908   37.1450   45.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7919   37.4522   47.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0005   33.7757   48.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 21 20  1  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 10  2  0
 10 11  1  0
  4  5  1  0
  5  6  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  6  1  1  0
 11  7  1  0
 19 14  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-4258417756

> <smiles>
Cc1cnc(CNc2ccc(-c3nc(COc4ccccc4)no3)cn2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.64573

> <delta_g>
-14.976

$$$$
MCULE-8928779550
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   16.5475   25.9816   52.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0471   27.3505   53.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7221   28.4005   52.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3930   29.4105   52.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0535   28.9824   53.9916 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8474   27.6512   54.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7047   29.7492   54.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8837   31.1289   54.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711   31.9220   55.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782   31.3436   56.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7109   29.9669   57.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1449   29.3942   58.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0097   28.0302   58.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4519   27.2796   57.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0290   27.7994   56.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1196   29.1334   56.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4943   30.7841   52.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5501   30.8684   51.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7002   31.6606   51.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8711   31.0631   51.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9752   29.8595   52.1622 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0542   31.9587   52.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2236   32.6261   53.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3143   33.4765   53.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   33.6632   52.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2726   34.4795   52.6786 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0680   33.0200   51.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9780   32.1678   51.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3668   25.4865   53.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6080   26.0270   52.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2954   25.4111   52.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5577   31.5787   53.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6128   32.9993   55.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3362   31.9701   57.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5938   30.0284   59.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3364   27.5647   59.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3450   26.1960   57.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170   31.0595   51.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7948   31.4729   53.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8887   29.8507   50.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0877   31.3575   50.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   32.6885   51.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4941   32.4786   54.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4500   33.9946   54.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7968   33.1813   50.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8442   31.6610   50.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  5  6  1  0
  6  2  2  0
 28 22  1  0
 16  7  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 27 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-8928779550

> <smiles>
Cc1nc(CCNC(=O)c2ccc(F)cc2)n(-c2cccc3cccnc23)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.68765

> <delta_g>
-7.712

$$$$
MCULE-8028142729
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   23.4748   33.4011   54.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7832   33.2363   53.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4207   33.5077   52.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7379   33.9489   52.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4305   34.1075   53.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7914   33.8333   54.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7121   32.7684   57.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9547   32.8304   57.9611 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7385   33.0916   56.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8883   33.1411   55.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6325   32.9302   56.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5226   32.4926   58.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084   27.0257   57.6012 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5973   28.3230   57.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1228   28.7571   58.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4241   30.1086   59.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2014   31.0283   58.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6647   30.5667   56.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3646   29.2146   56.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4438   34.2305   50.8945 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8514   33.7288   49.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0550   34.6670   48.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7179   34.5450   48.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5059   35.6773   47.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6270   36.4379   47.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6061   35.8097   48.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7381   32.8934   53.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8847   33.3733   51.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3571   33.9628   55.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6741   33.1140   57.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7180   32.7263   59.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3003   28.0401   59.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8384   30.4563   60.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4801   31.2759   56.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9465   28.8571   55.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3280   34.7586   50.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6776   33.3475   49.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1089   32.9922   49.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0105   33.7265   48.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5694   35.9305   47.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 12  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  4  5  1  0
  5  6  2  0
 10 11  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 11  7  1  0
  6  1  1  0
 26 22  2  0
  2 27  1  0
  3 28  1  0
  6 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-8028142729

> <smiles>
Fc1ccc(Cc2noc(-c3ccc(NCc4ccon4)nc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.8625

> <delta_g>
-14.985

$$$$
MCULE-7057212011
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.2192   30.0816   55.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6121   29.4873   54.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1858   28.1813   54.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3413   27.4787   55.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9559   28.0485   56.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1266   27.2966   57.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7625   27.8164   58.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2381   29.1154   58.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8532   29.6232   59.6919 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0829   29.8968   57.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4333   29.3725   56.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5293   27.4606   53.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3075   27.8610   51.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6648   26.9362   51.0304 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4594   25.9424   51.9107 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7632   24.7525   51.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606   26.2034   53.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0550   30.8146   52.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5586   31.7819   53.9597 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6587   31.4784   54.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077   32.2994   55.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8537   33.1913   53.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3307   33.4649   53.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9894   33.6089   52.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3621   33.8338   52.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0356   33.9082   53.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4364   33.7757   54.7971 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1020   33.5583   54.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4775   30.0394   53.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7503   26.2633   57.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8838   27.2006   59.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4662   30.9278   57.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6300   28.8312   51.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4319   24.1863   52.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8882   25.0355   50.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4386   24.1284   50.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9194   25.5438   54.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4956   29.9560   53.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2227   30.4693   52.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8208   31.2894   52.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950   33.4816   52.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4441   33.7753   54.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239   33.5446   51.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8982   33.9495   51.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1210   34.0854   53.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5934   33.4482   55.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 20  1  0
 20 21  2  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 28 23  1  0
 11  1  1  0
 17 12  2  0
 11  5  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-7057212011

> <smiles>
CN(Cc1cccnc1)C(=O)c1cc(-c2cnn(C)c2)nc2ccc(F)cc12

> <IC50[nM]>


> <minimizedAffinity>
-10.59425

> <delta_g>
-12.053

$$$$
MCULE-9190249672
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   23.4163   33.4032   54.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6780   33.2667   53.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2753   33.5454   52.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5994   33.9635   52.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3357   34.0953   53.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7354   33.8162   54.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7595   32.7260   57.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0096   32.8265   58.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7564   33.1016   56.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8736   33.1342   55.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6318   32.9041   56.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5996   32.4310   58.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7506   31.0802   59.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1250   27.8709   56.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1712   29.1653   56.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7028   30.2038   56.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1968   29.9543   58.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1411   28.6506   58.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6091   27.6137   58.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2623   34.2496   50.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4920   34.0697   49.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3876   33.6855   48.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2554   34.7964   47.9763 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7307   35.4752   46.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2154   34.6689   45.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3948   33.8574   46.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5722   34.3007   47.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6283   32.9405   53.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7023   33.4348   51.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3366   33.9249   55.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6857   32.4159   57.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5432   33.2130   59.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2099   31.1117   60.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8230   30.8941   59.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7067   27.0528   56.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7883   29.3687   55.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7342   31.2243   56.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5189   28.4431   59.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719   26.5923   58.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2410   34.5704   50.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7515   33.2718   49.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0072   35.0286   49.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0242   32.8375   48.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7239   33.4270   47.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6312   35.4956   46.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0792   36.5172   46.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191   34.0032   45.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4990   35.3159   44.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1754   32.7807   46.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3033   34.0204   45.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8873   33.4520   48.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3460   35.0771   47.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 13 12  1  0
 12  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  4  5  1  0
  5  6  2  0
 10 11  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 11  7  1  0
  6  1  1  0
 27 23  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END
> <name>
MCULE-9190249672

> <smiles>
c1ccc(CCc2noc(-c3ccc(NCCN4CCCC4)nc3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.45078

> <delta_g>
-15.511

$$$$
MCULE-5001440366
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   20.7020   31.2824   53.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9507   32.5332   53.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1450   33.2012   54.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3293   33.0561   53.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1123   33.3217   54.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4060   33.8139   54.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9207   34.0550   53.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1373   33.8138   52.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8338   33.3139   52.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6565   34.0776   50.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8103   33.5938   50.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9497   34.0485   49.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8777   34.8572   48.7488 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1189   34.8709   49.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4145   31.0020   52.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4284   30.5299   53.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6811   29.0184   53.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   30.8383   54.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2260   29.8515   55.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8259   28.5098   55.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1193   27.6018   56.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8071   28.0338   57.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0873   27.1617   58.9391 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2057   29.3581   58.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9133   30.2677   57.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4535   30.8378   52.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7072   33.1422   55.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0250   34.0137   55.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9464   34.4362   53.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2072   33.1241   51.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5194   32.9190   50.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1820   35.4392   49.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5272   31.4152   52.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8749   31.7784   51.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1167   30.1500   51.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7586   28.5546   54.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8467   28.5626   52.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6184   28.8588   52.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3231   31.8101   55.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084   30.7985   54.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2774   28.1719   54.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8077   26.5506   56.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7484   29.6879   58.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2235   31.3182   57.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 25 19  1  0
  9  4  1  0
 14 10  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-5001440366

> <smiles>
CC(C)(Cc1ccc(F)cc1)NC(=O)c1cccc(-n2cnnc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.34885

> <delta_g>
-14.137

$$$$
MCULE-3218859575
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.4156   33.1445   56.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3644   32.9964   56.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1004   33.1390   56.6429 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1907   33.8868   52.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1603   34.1498   53.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8949   33.8999   54.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6515   33.3928   54.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6837   33.1110   53.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9530   33.3610   52.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6179   35.0161   47.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1097   34.6401   48.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4588   34.5177   49.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4552   34.1428   50.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6693   34.0442   50.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4405   34.3726   48.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7394   32.9313   58.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3371   32.3479   58.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3754   30.9700   58.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7766   30.8211   59.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9787   29.8794   58.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0220   28.5464   58.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6034   27.5216   57.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2452   28.3971   56.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7509   27.9703   55.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4825   28.9269   54.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7127   30.2818   54.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2145   30.6988   55.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4816   29.7491   56.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3544   33.2858   55.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1383   34.5563   52.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6676   34.1031   55.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7110   32.6929   54.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1844   33.1425   51.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7479   35.6813   47.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4147   35.5375   46.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3237   34.1105   46.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4628   32.2377   58.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7537   33.9103   58.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7421   33.0122   58.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8863   32.2651   57.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0431   28.3292   59.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3428   28.5052   59.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4333   26.8450   57.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7883   26.8583   57.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5759   26.9021   55.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0888   28.6175   53.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4969   31.0300   53.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3937   31.7658   55.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  2  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9  4  1  0
 28 20  1  0
 28 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-3218859575

> <smiles>
Cc1nc(-c2ccc(C(=O)NCCC(=O)N3CCc4ccccc43)cc2)no1

> <IC50[nM]>


> <minimizedAffinity>
-11.07086

> <delta_g>
-13.745

$$$$
MCULE-2491503985
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.6155   31.3764   59.4389 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4645   28.9558   57.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6106   27.8035   57.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0827   27.8436   59.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4047   29.0539   59.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2617   30.1725   58.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8099   30.1586   57.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9941   27.8302   53.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9924   29.0270   53.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4564   30.1937   53.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9284   30.1640   54.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9547   28.9706   55.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4701   27.8111   55.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4394   26.6245   52.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5638   26.6174   53.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5078   32.5278   58.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6795   32.7055   57.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0424   32.5851   57.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8448   32.8121   56.9459 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0069   33.0660   55.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6886   33.0101   56.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5167   33.3467   54.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7718   33.9454   54.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2450   34.2074   53.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4710   33.8747   52.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2183   33.2787   52.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7427   33.0150   53.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5664   33.0059   51.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3765   32.7436   49.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9272   31.4441   60.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354   26.8349   57.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6259   29.0520   51.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4509   31.1410   53.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2874   31.0947   55.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4648   26.8616   55.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5143   26.6303   52.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4729   27.5225   51.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   25.7262   51.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6053   32.4116   57.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4632   33.4174   59.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4072   32.3305   58.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8057   33.1777   55.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827   34.2083   55.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2301   34.6771   53.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8514   34.0840   51.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7570   32.5451   53.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3757   32.4201   50.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9134   31.9495   49.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4668   33.6584   49.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 28  1  0
 28 29  1  0
 26 27  2  0
 20 21  1  0
  6  7  2  0
 12 13  2  0
 13  8  1  0
  7  2  1  0
 21 17  2  0
 27 22  1  0
  1 30  1  0
  3 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-2491503985

> <smiles>
COc1cccc(-c2cnnc(NCc3cnn(-c4cccc(OC)c4)c3)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.90021

> <delta_g>
-20.901

$$$$
MCULE-9078895120
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   17.7603   27.8136   53.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4952   29.0866   53.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1931   29.8295   54.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7259   29.0128   55.4225 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5119   27.7043   55.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3395   29.2997   56.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8245   30.5960   56.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3994   30.9136   58.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5127   29.9380   59.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0737   28.6392   58.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5031   28.3226   57.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2328   27.0341   57.3923 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2393   26.6310   53.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9251   27.8724   51.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2858   26.9547   52.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7230   25.6972   51.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4656   31.2937   54.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7214   31.6339   53.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8115   32.1957   54.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6653   32.4095   53.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1258   31.9547   51.9088 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8923   31.4483   52.2099 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.0692   33.1014   53.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7823   33.4430   52.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0155   34.0445   52.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5687   34.3191   53.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8419   33.9716   54.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6001   33.3665   54.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7515   31.3632   56.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7629   31.9342   58.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9471   30.1922   60.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1777   27.8633   59.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6982   25.9959   53.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146   26.1377   52.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828   28.6730   51.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6130   27.2886   50.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1391   28.3154   50.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4440   27.4986   52.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4039   24.9843   52.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8604   25.9685   50.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   25.2347   50.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6261   31.7279   53.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5812   31.7018   55.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3788   33.2414   51.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5829   34.3171   51.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2661   34.1841   55.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0514   33.1040   55.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
 15 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
 21 22  1  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4  5  1  0
  5  1  2  0
 22 18  1  0
 11  6  1  0
 28 23  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-9078895120

> <smiles>
CC(C)Cc1nc(Cc2nc(-c3ccncc3)n[n-]2)n(-c2ccccc2F)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.83033

> <delta_g>
-9.263

$$$$
MCULE-8515406497
     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   22.4674   33.0147   54.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2195   32.5812   54.0833 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9236   32.4805   55.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0238   32.8612   56.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3306   32.9786   57.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0150   33.2042   55.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8461   33.8123   50.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5937   33.2110   50.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8300   32.9571   51.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3012   33.2976   52.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5590   33.8989   52.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0753   34.2554   54.1660 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3235   34.1539   51.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2360   33.8128   48.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   34.1147   49.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5804   32.0225   55.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6682   31.5015   57.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5720   30.1373   57.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1849   29.3813   56.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1400   27.9881   56.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4990   27.3379   57.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9091   28.0819   58.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9535   29.4868   58.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4101   30.1780   59.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0868   31.4902   59.9123 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0453   29.5809   60.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4628   32.6465   58.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2001   32.3497   57.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5581   34.0273   57.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2039   32.9352   49.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8431   32.4823   51.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3108   34.6283   51.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3216   33.2042   48.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0202   34.7481   47.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0155   33.2527   47.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809   32.8713   55.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2197   31.2325   55.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147   29.8908   55.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8208   27.4045   55.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4598   26.2401   57.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2020   27.5617   59.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   31.9832   60.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5368   31.9885   59.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
  6  1  1  0
 23 18  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-8515406497

> <smiles>
COc1ccc(-c2nc(COc3ccccc3C(N)=O)c(C)o2)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.66309

> <delta_g>
-11.74

$$$$
MCULE-3409689641
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.0752   31.4252   51.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2161   30.9730   52.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6803   31.7184   53.9894 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9078   29.5402   53.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757   29.4453   54.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0606   29.1730   55.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0402   27.8520   56.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145   27.5785   57.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8057   28.6384   58.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8325   29.9260   57.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4691   30.2268   56.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2505   30.8204   58.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4686   29.9492   59.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2019   28.5604   59.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0513   33.1128   53.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5342   33.3682   53.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0872   33.5537   52.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4291   33.8714   52.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2092   33.9991   53.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7421   33.8022   54.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   33.4612   54.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0800   33.1972   56.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9146   32.5722   57.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2204   32.5014   58.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9670   33.0183   58.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9031   33.3980   56.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7660   31.2724   54.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7274   28.9604   52.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7679   29.1398   53.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1231   30.3952   54.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0506   28.6131   53.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7254   27.0273   55.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3971   26.5520   57.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4984   31.2623   56.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5179   30.0446   60.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7662   30.2585   60.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5547   33.5051   52.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7356   33.6142   54.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4416   33.4443   51.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8529   34.0159   51.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2665   34.2756   53.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9344   32.2046   56.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6189   32.0858   59.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0017   33.8312   56.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  6  1  0
 21 16  1  0
 26 22  1  0
 14  9  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-3409689641

> <smiles>
O=C(CCc1ccc2c(c1)OCO2)NCc1cccnc1-n1ccnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.21412

> <delta_g>
-12.787

$$$$
MCULE-3289445077
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   22.9489   33.1405   55.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7136   33.1787   55.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8384   32.9344   57.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1697   32.7435   57.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9213   32.4610   58.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8880   32.8766   56.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4506   33.7207   51.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2343   33.0680   51.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7371   32.8744   52.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4500   33.3321   53.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6669   33.9832   53.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4030   34.4457   54.6686 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1680   34.1791   52.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9717   34.6212   49.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8190   33.8430   49.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6490   32.8942   57.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4397   31.5506   58.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3511   30.3950   57.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1664   29.3735   58.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1642   30.0256   59.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3486   31.3432   59.7844 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0027   27.9152   58.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1855   27.6361   57.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1965   26.6381   57.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2943   32.6967   59.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1993   31.3970   58.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8313   33.0784   58.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6597   32.7015   50.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7765   32.3575   52.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1285   34.6952   52.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3039   35.2345   49.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5856   35.2768   48.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3705   33.9539   48.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8012   33.5870   58.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7641   33.1897   57.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4147   30.2995   56.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0254   29.5031   60.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9994   27.4655   58.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4593   27.4792   59.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6891   28.5645   56.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8665   27.2721   56.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0773   26.5178   58.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 19 20  1  0
 20 21  2  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
  6  1  1  0
 21 17  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-3289445077

> <smiles>
COc1ccc(-c2nc(Cn3cc(CCO)cn3)c(C)o2)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.44002

> <delta_g>
-12.747

$$$$
MCULE-5064280076
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.7269   33.3106   58.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3417   31.9887   58.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6111   31.7216   57.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1441   30.6176   58.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6802   30.9554   59.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1819   29.7917   58.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2439   28.5094   58.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8052   27.3834   58.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2949   27.5175   56.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2156   28.7805   56.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7014   28.9274   55.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5863   30.1014   54.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9999   31.1941   55.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5272   31.1669   56.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   29.9395   57.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3014   32.8604   57.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6107   33.2182   55.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6001   33.5316   54.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8002   34.0511   55.1291 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5070   34.2027   53.9913 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.7021   33.8184   52.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4778   33.3670   53.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3939   32.8803   52.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9385   32.5828   51.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8983   33.6803   50.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1232   33.8419   51.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5678   33.6528   59.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3889   34.0169   57.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7602   33.2594   57.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3955   30.5714   59.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027   31.4173   59.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6470   28.3976   59.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8617   26.3912   58.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9502   26.6267   56.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3646   28.0179   54.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9153   32.1685   54.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466   32.1019   56.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3011   33.7459   57.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3251   32.5354   56.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9926   32.3672   55.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9906   34.1109   56.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9681   31.9599   52.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6176   33.6562   52.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4783   31.6247   51.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0835   32.5438   50.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2453   33.4162   49.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3494   34.6336   50.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8273   33.0171   51.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6090   34.8051   51.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 15  6  1  0
 22 18  1  0
 15 10  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  CHG  1  20  -1
M  END
> <name>
MCULE-5064280076

> <smiles>
CN(Cc1cccc2cnccc12)C(=O)CCc1n[n-]c2c1CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.84526

> <delta_g>
-15.425

$$$$
MCULE-3406602681
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   19.0395   30.2439   54.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2460   30.9763   55.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5387   29.8802   56.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0079   30.0028   58.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1946   28.8412   58.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038   27.5835   58.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4224   27.4740   57.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492   28.6336   56.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7268   28.7566   54.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7710   30.8702   53.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3151   31.9545   54.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1117   30.1765   52.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3701   28.8400   52.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0756   28.4452   51.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5682   29.7742   51.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2462   30.0847   49.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531   30.7670   52.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4022   29.3462   52.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   30.4079   53.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4709   31.7492   53.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0815   32.8870   53.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5088   33.2754   53.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9252   33.4195   52.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2359   33.7943   51.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1433   34.0452   52.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7380   33.9294   54.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4273   33.5541   54.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0900   31.6794   55.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3658   31.5680   56.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2280   30.9919   58.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   28.9129   59.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0562   26.6764   58.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1861   26.4905   56.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2414   28.0524   54.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6543   28.5215   54.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2101   28.8524   51.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6475   28.1319   53.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688   27.7315   50.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3558   27.9427   52.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4918   29.7808   50.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1265   30.4879   50.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2137   31.7429   51.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249   30.9433   52.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5542   28.3857   53.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5023   29.2866   51.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2765   29.5674   51.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1419   31.6064   52.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4494   32.1125   52.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4549   33.7801   53.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1059   32.4999   54.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2110   33.2351   51.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5521   33.8915   50.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1778   34.3342   52.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4516   34.1339   55.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1120   33.4763   55.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19  1  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 27 22  1  0
  9  1  1  0
 17 12  1  0
  8  3  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  6
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END
> <name>
MCULE-3406602681

> <smiles>
CN(CCc1ccccc1)C1(C(=O)N2CC[C@H](O)C2)Cc2ccccc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.57462

> <delta_g>
-16.867

$$$$
MCULE-8864395868
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.8163   31.0986   58.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6688   29.4545   56.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0775   28.2763   56.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9979   27.3621   57.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4845   27.5708   58.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0810   28.7951   58.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1724   29.7786   57.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7188   30.3831   55.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830   30.2073   51.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5498   30.2621   52.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4329   29.1903   52.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4982   29.2649   53.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6613   30.4013   54.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7494   31.4345   54.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6915   31.3794   53.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6595   31.5334   57.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9816   32.8584   56.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6847   33.7271   57.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8090   33.1811   55.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2666   33.4498   55.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1407   33.7279   54.9647 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6482   33.8046   53.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2694   34.0664   52.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2464   34.0318   51.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0526   33.7675   52.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2897   33.6197   53.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3591   33.3167   54.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9241   33.2083   53.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0307   31.8503   58.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4437   30.9835   59.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5195   26.3969   57.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4019   26.7892   59.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4804   28.9901   59.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4482   30.1634   52.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3802   31.1063   51.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4645   29.3120   51.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2928   28.2995   52.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2079   28.4287   53.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8933   32.3525   55.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0207   30.8423   56.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6366   33.4075   56.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3384   34.2609   52.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4104   34.2044   50.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2768   33.1594   54.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6548   34.0887   53.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7901   32.2975   53.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  8  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7  2  1  0
 27 19  2  0
 26 22  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-8864395868

> <smiles>
Cc1ccc(Oc2ncccc2CNC(=O)c2cnc3ccnn3c2C)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.77607

> <delta_g>
-8.005

$$$$
MCULE-1059916507
     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   19.4821   29.9728   56.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8265   30.0716   57.7163 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8781   28.9530   58.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5780   27.6967   57.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2013   27.5907   56.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1495   28.7340   55.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6027   31.2296   54.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4741   31.1830   55.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7482   31.9113   55.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8103   32.7969   54.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2201   33.1719   54.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5947   33.2866   52.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9055   33.6409   52.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   33.8676   53.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3542   33.7332   54.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0878   33.3934   55.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6779   28.5570   54.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8945   27.3484   54.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2640   27.0619   53.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4817   27.6764   52.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2890   25.8986   53.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9073   25.3740   51.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2068   26.1917   50.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8181   25.7007   49.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1257   24.3903   49.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8262   23.5709   50.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2177   24.0595   51.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1768   29.0498   59.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6351   26.8107   58.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9411   26.6068   56.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5544   31.2857   54.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8455   32.1160   53.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7495   30.3223   53.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8492   32.5438   56.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5673   31.1788   55.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3537   32.2530   53.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   33.7272   54.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8658   33.1001   51.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2248   33.7404   51.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8497   34.1460   53.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0684   33.9138   55.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0593   29.4210   54.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5570   28.4816   53.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8076   26.7006   55.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7552   25.0835   53.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3715   26.2627   53.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9622   27.2270   51.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2685   26.3484   48.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157   24.0026   48.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709   22.5374   49.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7727   23.4096   52.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 16 11  1  0
  6  1  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-1059916507

> <smiles>
CN(CCc1ccccn1)c1ncccc1CNC(=O)Cc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.66744

> <delta_g>
-15.153

$$$$
MCULE-2426776679
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.2332   29.7528   54.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8239   29.5270   53.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0738   28.4048   52.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7391   27.5265   53.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1383   27.6774   55.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9233   28.7505   55.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4088   28.7667   56.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7043   27.6323   57.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0864   27.9006   58.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1579   29.2668   58.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5706   30.0857   59.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6547   31.4673   59.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3536   32.0238   58.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9320   31.2249   57.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7957   29.8450   57.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8476   31.0885   54.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2453   32.6658   53.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6245   33.6455   54.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0096   31.3811   54.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3401   32.7740   52.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1505   33.0254   55.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9427   33.4274   54.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1410   34.0020   54.7498 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6180   34.2319   53.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7032   33.8125   52.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0679   33.9879   51.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5998   33.3074   53.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1012   30.2476   52.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7570   28.2234   51.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1138   26.6573   53.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6286   26.6129   57.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8243   29.6469   60.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9612   32.1206   60.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4490   33.1104   58.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7150   31.6618   56.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1521   31.0715   56.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0953   31.8701   54.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6637   30.6249   53.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0046   33.4494   51.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5407   31.7687   52.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6954   33.3019   56.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1779   33.5390   55.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9908   31.9372   55.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0573   34.4637   51.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0984   33.0060   50.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3199   34.6248   50.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 27 22  1  0
  6  1  1  0
 15  7  1  0
 15 10  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-2426776679

> <smiles>
Cc1noc(C)c1CC(=O)NCc1cccnc1-n1cnc2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-11.44794

> <delta_g>
-11.537

$$$$
MCULE-5979767015
     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   20.4611   31.5871   58.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7494   30.8976   59.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4080   29.6105   59.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7795   28.9388   58.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5116   27.7487   58.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5674   29.7443   56.9981 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9231   31.0895   56.9695 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9719   29.2799   55.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8950   27.9277   55.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3086   27.5152   54.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7763   28.4422   53.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1562   27.9583   52.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8379   29.8070   53.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2844   30.8565   52.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4312   30.2029   54.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8525   32.8803   58.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2562   33.0807   58.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7000   33.5906   56.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0911   32.8130   57.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9945   31.9824   57.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7705   33.6674   50.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2290   33.6759   52.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0498   34.0111   53.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5535   33.9890   54.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2302   33.6216   54.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3947   33.2653   53.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9606   32.8497   53.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9087   33.2924   52.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2148   31.4020   60.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5967   29.0264   60.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3037   27.1711   56.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2664   26.4426   53.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3082   27.2966   52.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8008   28.8202   51.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9058   27.4040   51.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8521   31.6763   53.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0927   31.2493   52.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5038   30.4113   52.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4742   31.2751   55.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5842   32.3973   59.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4059   34.1311   58.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9157   34.2341   56.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8699   33.6501   50.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4053   32.7749   50.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4335   34.5709   50.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0969   34.2954   52.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2147   34.2650   55.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7388   32.7854   54.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2976   33.5927   53.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7976   31.8674   53.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2587   33.0062   51.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  6  7  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 22  1  0
  7  1  2  0
 15  8  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-5979767015

> <smiles>
Cc1ccc(NC(=O)COc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)c(C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.86773

> <delta_g>
-16.297

$$$$
MCULE-9549077699
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.7143   32.1602   52.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8831   32.6071   52.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0404   32.5002   50.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1459   33.0464   50.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1425   33.6809   51.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9430   33.7248   52.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7989   34.3176   53.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3010   34.2119   54.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1470   33.5273   54.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8671   33.2199   53.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3772   33.2017   55.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0342   32.7716   56.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3076   32.4525   57.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9179   32.5543   57.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2535   32.9688   56.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9787   33.2866   55.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863   30.9799   52.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6426   29.3274   53.1790 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7971   30.6474   52.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   31.5014   52.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5499   28.9273   54.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7636   28.6629   58.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4042   27.5133   57.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0403   27.5989   56.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0302   28.8332   55.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3986   29.9826   56.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7669   29.8928   57.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4481   30.0066   60.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1293   28.7212   59.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2388   32.9591   49.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1308   32.6848   56.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8327   32.1208   58.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3459   32.3077   58.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1562   33.0459   56.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4477   33.6059   54.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8634   30.1393   52.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0994   31.1509   51.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3119   28.6206   52.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1714   27.9464   53.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7451   29.6744   53.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4067   26.5373   57.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7584   26.6861   55.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981   30.9604   55.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0631   30.8017   58.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4391   29.9705   61.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4476   30.3055   59.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7041   30.7379   59.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 10  2  1  0
 10  6  2  0
 16 11  1  0
  4 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-9549077699

> <smiles>
COc1ccc(CNC(=O)COc2ncnc3onc(-c4ccccc4)c23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.89088

> <delta_g>
-17.078

$$$$
MCULE-6772074677
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.6019   32.5556   52.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6137   32.5430   51.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6590   33.1226   50.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7210   33.7142   51.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6484   33.6981   52.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6022   34.2221   53.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2375   34.0428   54.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0432   33.4239   54.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6421   33.1631   53.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3507   33.1103   55.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0623   32.5704   57.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4110   32.2681   58.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0447   32.5084   58.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3297   33.0563   57.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9797   33.3605   56.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5798   31.9357   53.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5571   31.3929   52.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7098   28.9732   52.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1307   29.9837   52.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0621   29.9615   53.8698 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6910   28.7290   54.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755   28.7072   55.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3327   27.4968   56.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7714   27.4905   57.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0498   28.6914   58.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8837   29.9009   57.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4462   29.8996   56.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2677   31.0744   55.9984 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6346   33.1065   49.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1420   32.3835   56.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9768   31.8403   59.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5307   32.2658   59.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2519   33.2496   57.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4115   33.7993   55.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9256   31.3527   51.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6766   32.0446   52.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5293   30.8235   54.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5952   28.6333   54.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1546   27.8913   53.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1094   26.5462   56.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8977   26.5355   58.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3996   28.6834   59.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0971   30.8513   58.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  9  1  1  0
 27 22  1  0
  9  5  2  0
 15 10  1  0
  3 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-6772074677

> <smiles>
O=C(COc1ncnc2onc(-c3ccccc3)c12)NCc1ccccc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.08689

> <delta_g>
-13.759

$$$$
MCULE-9947692996
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.0902   29.2642   55.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0675   27.8564   56.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4661   27.6260   57.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8934   28.7097   58.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3462   28.8049   59.6557 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6127   30.1347   59.9017 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3111   30.8170   58.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8560   29.9547   57.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4762   30.2778   56.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960   29.5358   54.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2328   30.8780   54.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8364   28.6034   53.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4587   28.1310   52.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1180   26.0258   52.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1567   26.6792   53.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4335   32.2826   58.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8520   32.6669   58.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9365   32.8831   56.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9894   33.0469   55.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4297   33.2118   54.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0863   33.1550   54.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7590   32.9368   56.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2412   33.4293   53.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5655   33.8776   53.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3511   34.0894   52.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8215   33.8554   51.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5080   33.4098   51.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7216   33.1978   52.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7249   27.0239   55.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4590   26.6059   58.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0345   31.4525   55.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0069   31.3881   53.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3089   30.8021   53.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4279   27.7342   53.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3437   29.1142   52.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117   28.2254   51.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7095   28.7603   53.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3489   25.5420   53.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6487   26.7917   51.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6052   25.2712   51.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7855   26.6570   54.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0916   26.1120   53.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7359   32.5917   57.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954   32.7892   59.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1385   33.5935   58.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5328   31.8479   58.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9898   34.0643   54.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3880   34.4410   52.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4398   34.0223   50.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0896   33.2247   50.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6854   32.8461   52.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
 21 22  1  0
  7  8  1  0
  8  9  1  0
  9  1  2  0
  8  4  1  0
 22 18  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-9947692996

> <smiles>
CCCCN(C)c1ccc2nnc(CCc3nc(-c4ccccc4)no3)n2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.93785

> <delta_g>
-17.522

$$$$
MCULE-1888395277
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.1001   29.2674   55.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0581   27.8476   56.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4177   27.5899   57.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8263   28.6553   58.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2282   28.7239   59.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4975   30.0457   59.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   30.7508   58.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274   29.9104   57.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4788   30.2623   56.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7303   29.5552   54.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0677   30.7948   54.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7806   28.5151   53.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3692   28.1627   52.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1951   26.0448   52.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9661   26.7219   53.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4094   32.2203   58.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8158   32.6275   58.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9094   32.8694   56.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9710   33.0570   56.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4244   33.2164   54.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0858   33.0981   54.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7428   32.8757   56.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2467   33.4717   53.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5961   33.8456   53.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3781   34.0896   52.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8178   33.9620   51.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4839   33.5914   51.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9469   33.4698   49.9510 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6970   33.3457   52.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7335   27.0296   55.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3935   26.5618   57.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7718   31.3483   54.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7577   31.4093   53.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1735   30.5625   53.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2583   27.6144   53.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3599   28.8944   52.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3229   28.3051   51.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6700   28.8231   53.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4341   25.3765   52.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7041   26.8089   51.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8894   25.4592   51.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3353   26.7284   54.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8949   26.1506   53.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   32.5615   57.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2190   32.6859   59.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0950   33.5500   58.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4965   31.7997   58.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0425   33.9475   54.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4329   34.3815   52.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4259   34.1529   50.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6437   33.0526   52.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 20 21  2  0
 21 22  1  0
  7  8  1  0
  8  9  1  0
  9  1  2  0
  8  4  1  0
 22 18  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-1888395277

> <smiles>
CCCCN(C)c1ccc2nnc(CCc3nc(-c4cccc(F)c4)no3)n2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.12634

> <delta_g>
-16.005

$$$$
MCULE-2398494649
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.2981   29.9397   52.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7242   28.8317   52.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2208   30.1188   53.6680 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8893   31.2555   52.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5759   32.3177   53.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5017   32.8966   57.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5810   33.0167   56.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5188   32.6138   55.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6399   32.7113   53.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7762   33.1865   53.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9205   33.2958   51.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1019   33.7833   51.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1401   34.1618   52.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9883   34.0501   53.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8185   33.5669   54.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   33.4819   55.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5975   29.0062   54.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0757   28.9241   55.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1244   27.6798   56.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5440   27.5967   57.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9007   28.7665   58.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8504   29.9819   57.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4416   30.0957   56.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2382   31.0076   58.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5441   30.2978   59.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3278   28.8741   59.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8535   31.0691   53.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4733   31.4803   51.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9829   31.1537   52.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0511   33.7286   57.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4484   32.9313   57.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9474   31.9416   57.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936   32.9935   51.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2124   33.8680   50.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0793   34.5484   51.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8190   34.3535   54.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5060   29.1422   54.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8680   28.0752   53.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8281   26.7645   55.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5877   26.6301   58.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4029   31.0763   55.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6008   30.4737   60.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8637   30.6779   60.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 23 18  1  0
 15 10  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-2398494649

> <smiles>
Cc1nc(OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.58292

> <delta_g>
-10.677

$$$$
MCULE-2261885102
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.7809   31.2359   52.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2252   29.8828   52.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7157   28.8201   52.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1824   29.9559   53.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6756   28.7949   54.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0916   28.8169   55.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823   27.6078   56.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6076   27.5986   57.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9406   28.8057   58.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8602   29.9857   57.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4413   30.0269   56.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2476   31.0576   58.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5636   30.4177   59.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3838   28.9869   59.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5242   32.3442   53.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5507   33.0428   56.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4795   32.6585   55.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6182   32.7077   54.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7492   33.1817   53.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8901   33.2832   51.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0732   33.7629   51.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1146   34.1400   52.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9646   34.0363   53.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7933   33.5623   54.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7033   33.4878   55.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6232   32.2467   58.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4497   32.9882   57.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3414   31.4614   51.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8745   31.1180   52.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7477   30.8716   53.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5773   28.7885   54.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0875   27.8919   53.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9139   26.6597   56.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6738   26.6602   58.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828   30.9802   55.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6140   30.6328   60.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8687   30.8191   60.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0606   32.9815   51.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1825   33.8426   50.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0553   34.5194   51.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7979   34.3387   54.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5490   32.2936   59.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6052   31.1957   57.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5647   32.7142   57.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5178   32.4728   57.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4588   34.0202   57.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 16  1  0
 16 17  2  0
 17 18  1  0
 18 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 11  6  1  0
 24 19  1  0
 14  9  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-2261885102

> <smiles>
CCc1nc(OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.12829

> <delta_g>
-11.933

$$$$
MCULE-6757433334
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.9648   28.2326   56.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3458   27.3349   57.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0393   27.7830   58.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3548   29.1338   58.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9803   30.0429   57.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2855   29.5878   56.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9939   29.0102   53.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3201   28.1043   53.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2695   27.7022   55.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4314   27.2980   53.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2704   27.6428   51.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4708   26.9328   50.8613 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8443   25.8704   51.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0055   25.5259   52.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8003   26.2247   53.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3518   31.3365   57.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4460   31.5365   58.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5348   32.1766   57.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6897   32.6587   58.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3202   33.1604   57.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5071   32.9523   56.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3406   32.3383   56.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6669   33.2797   54.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6015   33.0631   53.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7274   33.3675   52.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9213   33.8936   52.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9886   34.1159   52.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8626   33.8111   54.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0964   26.2681   57.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3362   27.0719   59.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9029   29.4868   59.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889   30.3006   55.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6413   26.9119   55.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8073   28.5191   51.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1823   25.2569   50.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   24.6493   53.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1393   32.1907   59.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7807   30.5804   59.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6554   32.6484   54.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8838   33.1917   51.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0213   34.1333   51.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9316   34.5317   52.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7099   33.9897   55.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  1  0
  5  6  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  1  1  0
 15 10  1  0
 22 18  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-6757433334

> <smiles>
O=C(Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1)c1cnccn1

> <IC50[nM]>


> <minimizedAffinity>
-11.10479

> <delta_g>
-13.367

$$$$
MCULE-5689329597
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.9527   28.2339   56.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   29.6137   56.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8851   30.2367   57.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3867   29.4934   58.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1683   28.1174   58.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4547   27.4924   57.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1147   28.7456   53.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3477   27.9535   53.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2300   27.6779   55.2036 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4033   27.1600   53.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1421   27.5360   51.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2887   26.8393   50.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7141   25.7568   51.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9756   25.3808   52.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8240   26.0666   53.5979 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0617   30.2248   59.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9660   31.6474   59.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1196   32.1564   58.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3358   32.4414   58.8174 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0380   32.8765   57.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2048   32.8282   56.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9615   32.3779   57.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4141   33.1729   55.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6558   33.6227   54.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8297   33.9467   53.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7647   33.8250   52.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5259   33.3801   53.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3523   33.0561   54.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7853   30.2141   55.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0509   31.3236   57.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5575   27.5185   59.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2891   26.4055   57.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5217   26.9748   55.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6420   28.4269   51.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0132   25.1522   50.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4732   24.4891   53.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0261   31.9207   58.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9791   32.0908   60.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5015   33.7213   55.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8083   34.2981   53.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9021   34.0800   51.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6842   33.2838   52.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711   32.7051   54.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  1  0
  4  5  1  0
  5  6  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  1  1  0
 15 10  1  0
 22 18  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-5689329597

> <smiles>
O=C(Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1)c1cnccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.81938

> <delta_g>
-12.43

$$$$
MCULE-6369154285
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.8760   28.2330   55.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2594   27.6677   57.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950   28.4406   58.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1543   29.7908   57.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7703   30.3602   56.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1361   29.5904   55.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4508   28.0418   53.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1759   29.2296   53.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2310   27.5287   54.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1934   28.4132   50.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8510   27.2280   51.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3584   26.1606   50.8426 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1546   25.2565   51.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5035   25.7405   53.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528   27.0386   52.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7640   30.6527   58.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6576   32.0471   58.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9191   32.4550   57.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1221   32.6144   58.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9430   32.9768   57.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1863   33.0114   56.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8823   32.6763   56.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5322   33.3334   54.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7949   33.8363   54.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0997   34.1374   53.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1466   33.9391   52.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8891   33.4398   52.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5845   33.1389   53.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0609   26.6027   57.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1902   27.9777   59.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   31.4257   56.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8389   30.0565   54.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3560   26.5063   54.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4305   29.2339   51.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0679   28.2042   50.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3422   28.7028   50.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7588   24.2470   51.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4349   25.2021   54.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8041   32.2286   57.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4961   32.6260   59.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5530   33.9952   55.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0932   34.5314   52.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3869   34.1766   51.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358   33.2823   51.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5893   32.7446   53.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  1  0
  4  5  1  0
  5  6  2  0
 15 11  1  0
  6  1  1  0
 22 18  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-6369154285

> <smiles>
Cn1nccc1C(=O)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.73501

> <delta_g>
-14.85

$$$$
MCULE-1475757554
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   24.8218   32.9136   59.2380 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7922   32.7488   58.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6176   32.3340   58.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6243   32.1863   57.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7585   32.4465   56.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0389   32.8129   56.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0496   32.9842   57.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4271   33.0635   54.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6549   32.5987   53.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0189   32.8768   52.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1779   33.6123   52.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9619   34.0672   53.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5951   33.7870   54.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5563   33.9371   50.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3548   35.2454   50.3334 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.8660   33.6845   50.3793 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8369   33.2146   49.7536 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6164   32.3094   55.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2879   33.1998   54.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0699   32.8290   54.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6443   31.7214   54.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6410   31.3117   55.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   30.0515   56.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0048   29.8681   57.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9029   28.6116   58.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3774   27.5309   57.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9617   27.6979   56.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0614   28.9492   55.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7449   33.2328   58.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6691   32.7177   60.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6467   31.8369   58.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7494   32.0065   53.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3893   32.5146   51.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8732   34.6494   52.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2330   34.1397   55.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4298   30.7142   58.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2397   28.4760   59.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911   26.5471   58.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5542   26.8433   55.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7422   29.0729   54.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
  7  2  1  0
 22 18  1  0
 28 23  1  0
 13  8  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 24 36  1  0
 25 37  1  0
 26 38  1  0
 27 39  1  0
 28 40  1  0
M  END
> <name>
MCULE-1475757554

> <smiles>
Nc1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.62132

> <delta_g>
-9.408

$$$$
MCULE-7503391247
     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   23.3258   32.9900   56.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0080   32.5733   56.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4865   32.1862   57.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1692   32.2309   58.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4335   32.6490   58.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0562   33.0276   57.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3876   33.8429   52.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4324   34.2151   53.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1734   33.9559   54.8109 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9291   33.3986   54.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4182   33.3135   53.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0744   32.7451   53.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2446   32.7272   50.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3417   33.9846   51.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3794   35.0809   50.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1675   31.7938   57.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9443   30.4332   57.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2388   29.6755   58.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9824   28.3055   58.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   27.6968   57.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1029   28.4573   56.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3517   29.8365   56.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0011   30.6495   55.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4120   32.5520   55.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0181   32.6861   59.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3701   34.6749   53.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5477   32.5223   54.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4921   33.4740   52.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1919   31.8196   52.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1771   31.8531   51.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3475   32.7754   49.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1385   32.6371   49.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6719   30.1605   59.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2236   27.7056   59.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2255   26.6142   57.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6539   27.9696   55.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5838   31.6171   55.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9060   30.8192   54.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2566   30.1079   54.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 14  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 10 11  1  0
 11 12  1  0
 11  7  2  0
  6  1  1  0
 22 17  1  0
  2 24  1  0
  5 25  1  0
  8 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
M  END
> <name>
MCULE-7503391247

> <smiles>
CC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.13228

> <delta_g>
-12.672

$$$$
MCULE-2400445549
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.5068   30.1678   58.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8566   30.5741   59.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3180   28.8354   54.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6962   30.1118   54.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2556   30.3293   55.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4429   29.2402   56.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9730   29.1007   58.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8840   27.7542   58.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3336   27.0922   57.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0561   27.9736   56.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4936   27.7391   55.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   27.6864   52.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7874   28.7867   52.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8963   30.7325   58.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9912   32.2042   58.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1260   32.9229   57.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5826   32.8766   56.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0042   33.2727   56.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9090   32.5845   57.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3799   32.6774   58.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4321   33.4440   54.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5488   33.1772   53.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9260   33.3414   52.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2035   33.7895   52.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0941   34.0804   53.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7083   33.9151   54.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524   30.9646   53.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5471   31.3440   56.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2020   27.2939   59.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1536   26.0786   57.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2006   26.7258   54.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5868   27.2282   53.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0768   28.0378   52.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4998   26.9416   52.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6451   30.2737   59.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0725   30.4924   57.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1195   32.4828   57.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1686   33.9825   57.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4572   31.8525   55.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9676   33.5849   55.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9873   31.5254   56.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8947   33.0707   56.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0386   32.0740   59.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3769   33.7472   58.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5306   32.8289   53.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2110   33.1157   51.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5076   33.9130   50.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1055   34.4417   52.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4238   34.1608   55.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  1  2  2  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  1  0
 19 20  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  3  1  0
 10  6  1  0
 20 15  1  0
 26 21  1  0
  4 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-2400445549

> <smiles>
COc1ccc2c(C(=O)CN3CCN(c4ccccc4)CC3)c[nH]c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.39092

> <delta_g>
-18.141

$$$$
MCULE-1019017038
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   22.8813   33.2506   56.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4968   32.7496   56.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0229   32.8155   57.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9046   32.1373   58.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2759   32.6682   58.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8290   32.6265   57.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1107   33.2156   52.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3735   33.7582   52.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1562   34.1263   53.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6762   33.9620   54.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4001   33.4389   54.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6429   33.0591   53.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7840   31.4549   51.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2410   32.7987   51.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8896   30.6644   58.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5210   30.0621   58.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9173   30.4648   59.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9560   29.0224   58.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8287   27.6780   58.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2479   27.0400   57.2637 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9939   27.9350   56.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4139   27.7307   54.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2702   28.8408   54.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6985   30.1113   54.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5014   31.2933   53.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2635   30.2891   55.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4233   29.1868   56.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8311   33.3666   55.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4687   31.7016   55.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9480   33.8752   57.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0626   32.2800   57.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2787   33.7169   58.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9316   32.0099   59.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7842   33.1709   57.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9721   31.5748   56.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7521   33.8959   51.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1584   34.5490   53.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3150   34.2500   55.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6456   32.6226   53.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6852   31.1645   52.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8063   31.3694   50.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5069   30.7911   50.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1418   30.4082   57.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6247   30.2488   59.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1422   27.2021   59.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0323   26.0335   57.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0822   26.7311   54.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8104   28.7111   53.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3506   32.1979   54.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905   31.4219   53.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6187   31.1264   53.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5828   31.2912   56.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  4  5  1  0
  5  6  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 27 18  1  0
 27 21  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END
> <name>
MCULE-1019017038

> <smiles>
COc1cccc(N2CCN(CC(=O)c3c[nH]c4ccc(C)cc34)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.31906

> <delta_g>
-18.558

$$$$
MCULE-7806252553
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   18.4565   27.8810   53.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3926   29.0888   53.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7081   29.7689   55.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1756   29.2340   56.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0843   27.8669   56.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5457   27.3590   57.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1043   28.2157   58.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2172   29.5751   58.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7721   30.3165   59.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8965   31.6434   59.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4849   32.2847   58.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9108   31.5143   57.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7529   30.1126   57.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   30.0400   52.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0687   30.4373   51.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9792   31.3881   52.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2590   31.6020   52.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5461   32.5786   53.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4915   32.9362   54.0611 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4514   32.1495   53.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8804   33.1466   53.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4336   33.3815   54.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7067   33.9206   54.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4511   34.2351   53.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8986   34.0038   52.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6346   33.4681   52.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887   30.7915   55.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6429   27.1865   55.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4690   26.2821   58.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4657   27.8018   59.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3509   32.2463   60.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6057   33.3718   58.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5733   32.0020   56.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1397   29.5477   52.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5390   30.9504   53.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6327   29.5369   51.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6493   30.9220   51.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8702   33.1434   55.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1359   34.1030   55.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4859   34.2552   51.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2325   33.2991   51.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  2  0
 19 20  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 20 16  1  0
 13  4  1  0
 26 21  1  0
 13  8  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-7806252553

> <smiles>
O=C(CCc1nc(-c2ccncc2)no1)Nc1cccc2ncccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.77958

> <delta_g>
-8.252

$$$$
MCULE-6015523102
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   18.9513   30.0158   55.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6322   28.9725   54.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8170   27.8142   55.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2501   28.1089   56.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5910   27.2415   57.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0237   27.7867   58.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1143   29.1690   58.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772   30.0499   57.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3460   29.4840   56.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9284   31.4300   55.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0572   32.5871   56.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0936   32.1679   55.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2018   32.3021   54.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3306   33.0937   55.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2212   33.4252   54.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7728   33.3235   52.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6427   33.6107   51.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9400   33.9839   52.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4125   34.0823   53.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5457   33.8000   54.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1680   29.1262   53.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2984   27.9905   52.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1579   26.8230   53.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3491   25.7768   52.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6663   25.8890   51.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7882   27.0485   50.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963   28.0958   51.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5195   26.1516   57.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2951   27.1189   59.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4573   29.5746   59.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8477   31.1400   57.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9898   31.8652   55.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0045   31.5329   53.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2251   31.8356   53.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9645   34.0271   55.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9079   32.5132   56.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7371   33.0179   52.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3083   33.5430   50.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6247   34.2133   51.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9110   33.8712   55.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5921   30.0603   53.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0695   29.1310   52.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6890   26.7314   54.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505   24.8625   53.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0314   25.0626   51.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2470   27.1383   50.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6835   29.0114   50.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12 10  1  0
 10  1  1  0
  1  2  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  9  1  1  0
 20 15  1  0
 27 22  1  0
  9  4  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-6015523102

> <smiles>
O=C(Cn1c(Cc2ccccc2)nc2ccccc21)NCc1cccnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.8122

> <delta_g>
-10.242

$$$$
MCULE-2797878815
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   22.4374   33.6278   55.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059   32.8575   56.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151   32.0429   57.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3550   33.6265   52.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0064   33.2836   52.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3999   33.2932   53.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1272   33.6470   54.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4716   33.9889   54.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0806   33.9792   53.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0184   33.6104   50.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0324   33.5488   49.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6239   34.9204   47.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8879   34.8852   48.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7511   33.1212   58.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4133   32.4134   57.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3597   31.0771   58.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7204   30.7761   59.7717 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5606   29.4223   59.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0870   28.9251   58.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7323   27.6164   58.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2684   27.4150   57.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1656   28.6074   56.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4694   29.8283   56.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9341   29.9372   57.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6839   28.2232   55.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1197   28.9906   53.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   34.2672   55.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4191   33.0046   51.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3387   33.0195   53.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0576   34.2681   55.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1422   34.2520   53.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6759   32.7302   50.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5717   34.5562   50.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0462   33.2531   49.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4262   32.8190   48.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7431   34.9449   48.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6322   35.8187   47.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5822   34.0231   47.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7601   35.0311   48.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8250   35.6867   49.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2097   32.7601   59.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5616   34.2038   58.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6168   33.0437   58.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2817   32.2554   56.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8351   26.7752   59.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9791   26.4146   56.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6346   29.8974   54.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8106   28.3884   53.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2486   29.2754   53.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 11  1  0
 11 10  1  0
 10  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 25  1  0
 25 26  1  0
 22 23  2  0
 23 24  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 24 16  1  0
 24 19  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 20 45  1  0
 21 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-2797878815

> <smiles>
CCCCc1ccc(NC(=O)CCc2nnc3ccc(OC)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.59382

> <delta_g>
-13.948

$$$$
MCULE-1190238021
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   21.8402   32.8789   57.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8051   32.9732   56.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7698   32.8226   55.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0622   33.2422   55.6896 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4195   33.3989   54.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7024   33.8894   54.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1339   34.0738   52.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2877   33.7701   51.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0060   33.2802   51.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5775   33.0968   53.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7910   33.9828   50.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8149   34.3740   49.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9868   33.8374   50.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4712   32.5335   58.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1969   28.9270   56.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2526   27.6546   57.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7071   27.7224   58.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0961   28.9760   58.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5691   29.3488   60.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7763   30.7094   60.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4252   31.1399   58.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852   30.0770   58.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5350   30.1040   56.7742 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524   29.7708   54.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7184   28.6755   55.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1658   33.8465   58.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   32.0768   57.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8250   33.3390   56.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3784   34.1324   54.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1452   34.4601   52.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3298   33.0372   51.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5663   32.7104   53.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8881   34.7454   49.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2560   35.1648   48.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5877   33.4974   48.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7134   32.6443   57.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2721   33.2171   59.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9374   26.7021   56.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7760   26.8154   58.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7818   30.7188   54.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6485   29.6895   53.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8530   29.7452   53.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  8  9  1  0
  9 10  2  0
 21 22  1  0
 22 23  1  0
 23 15  2  0
 22 18  1  0
 10  5  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-1190238021

> <smiles>
COc1ccc2nnc(CCC(=O)Nc3ccc(C(C)=O)cc3)n2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.68693

> <delta_g>
-10.0

$$$$
MCULE-5287230567
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.1555   33.0869   54.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1810   33.7101   53.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0859   32.0569   55.2552 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0517   33.8727   51.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0916   34.0025   52.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8484   33.8219   54.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5665   33.5218   54.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5097   33.4112   53.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7558   33.5751   52.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9389   31.6970   49.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2308   33.1438   49.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5020   33.8154   48.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6620   35.1171   48.7616 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4967   35.2683   50.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2414   34.0336   50.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8312   31.6395   55.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0677   30.7884   54.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085   31.2192   54.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1001   30.4818   53.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6434   29.3092   52.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8967   28.8752   53.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6077   29.6115   54.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0223   30.9627   57.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8188   29.5870   57.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9878   29.0174   58.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3595   29.8119   59.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5630   31.1774   59.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3951   31.7484   58.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9519   31.5637   55.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1062   34.2479   52.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6752   33.9176   54.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3865   33.3718   55.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9277   33.4703   51.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8707   31.3588   50.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9839   31.5047   49.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447   31.1495   49.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2255   32.5267   56.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3761   32.1483   54.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1122   30.8270   53.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0834   28.7264   52.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3270   27.9507   52.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6007   29.2667   54.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5229   28.9510   56.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8268   27.9385   58.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4921   29.3613   60.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8561   31.8066   60.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5566   32.8284   58.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  8  9  2  0
 15 11  1  0
  9  4  1  0
 22 17  1  0
 28 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-5287230567

> <smiles>
Cc1nnnn1-c1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.6709

> <delta_g>
-16.086

$$$$
MCULE-9174692860
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   24.0090   32.4879   56.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2298   33.0787   55.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9789   33.4964   56.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5921   33.3407   54.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7046   33.0860   53.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0806   33.3552   52.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3488   33.8874   51.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2313   34.1549   52.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8499   33.8878   54.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7510   34.1663   50.5946 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0640   34.7942   49.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8122   34.8343   48.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9881   34.2218   48.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9636   33.8130   50.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5136   33.2684   57.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1452   32.5910   57.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2251   31.2733   58.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6551   31.0444   59.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5864   29.6906   59.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0991   29.0714   58.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8238   27.7362   58.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3402   27.4495   57.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1304   28.4707   56.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958   29.8037   56.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8811   30.0827   57.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3642   33.9777   55.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7076   32.6726   53.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3805   33.1490   51.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2259   34.5759   52.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5426   34.1090   55.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0452   35.2006   49.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2434   32.6284   58.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4141   34.2518   58.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4617   33.2171   58.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7767   32.4721   56.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9948   31.8081   60.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8597   29.1787   60.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9880   26.9250   59.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1239   26.4082   56.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   28.2255   55.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2294   30.6104   55.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 25 17  1  0
  9  4  1  0
 25 20  1  0
 14 10  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-9174692860

> <smiles>
O=C(NCCn1ccc2ccccc21)c1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.72041

> <delta_g>
-15.098

$$$$
MCULE-1600287413
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.8451   33.0172   56.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8758   32.7947   55.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1218   33.3440   55.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5972   33.4892   54.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8559   33.9976   54.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2484   34.1094   52.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3776   33.7293   51.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1263   33.1995   52.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369   33.0890   53.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8389   33.8345   50.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9010   34.0034   49.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9281   35.2118   48.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9845   35.4608   47.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0064   34.5082   47.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9657   33.3095   48.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9082   33.0580   49.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6980   32.9726   57.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3187   32.4727   58.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2249   28.7604   56.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   27.5156   57.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7263   27.6360   58.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0764   28.9152   58.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5172   29.3389   60.0421 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6978   30.6984   59.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3430   31.0828   58.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9537   29.9844   58.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5290   29.9584   56.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   29.5611   54.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7748   28.4556   55.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8115   33.5009   56.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5428   34.3120   55.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2469   34.4984   52.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4489   32.8701   51.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7444   32.6835   53.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6922   35.9670   49.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0116   36.4078   47.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2663   34.7024   46.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1902   32.5624   48.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8697   32.1190   49.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8478   33.9854   58.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4501   32.2743   58.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6531   32.4996   57.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9625   33.1304   59.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0116   26.5413   56.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8051   26.7520   59.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3995   30.4757   54.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4585   29.6923   53.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6925   29.3642   53.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  8  9  2  0
 25 26  1  0
 26 27  1  0
 27 19  2  0
 26 22  1  0
  9  4  1  0
 16 11  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-1600287413

> <smiles>
COc1ccc2nnc(CCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.86584

> <delta_g>
-10.259

$$$$
MCULE-4697487347
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.2047   33.3398   54.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0356   32.6248   53.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7750   31.3321   53.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4218   33.1155   53.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2188   33.3687   54.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5241   33.8298   54.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0338   34.0534   53.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2336   33.8263   52.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9210   33.3556   52.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7650   34.0839   50.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1947   34.7259   49.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0372   34.7277   48.6808 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1558   34.0803   49.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0042   33.6872   50.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4618   30.7402   53.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377   31.1238   54.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1440   30.1495   55.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9237   28.8011   55.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3286   28.2059   56.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8156   29.2274   57.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3523   29.2297   59.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7487   30.4400   59.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6175   31.6363   58.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0884   31.6601   57.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6933   30.4401   57.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5179   30.7804   52.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8148   33.2037   55.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1532   34.0177   55.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0674   34.4092   53.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2865   33.1757   51.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1884   35.1699   49.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7950   31.0786   52.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5885   29.6475   53.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2288   32.1048   55.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7456   31.1568   54.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4991   28.2870   54.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2835   27.1313   57.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4588   28.2873   59.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678   30.4463   60.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9350   32.5775   59.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9847   32.6055   57.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 25 17  1  0
  9  4  1  0
 25 20  1  0
 14 10  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-4697487347

> <smiles>
O=C(NCCn1ccc2ccccc21)c1cccc(-n2cnnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.93845

> <delta_g>
-15.645

$$$$
MCULE-6675049785
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   21.9187   32.7426   58.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9634   32.8048   56.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1466   32.5606   57.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4030   33.2027   55.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0586   33.3967   54.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198   33.1491   53.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8971   33.3202   52.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2258   33.7417   52.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9664   33.9900   53.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3835   33.8180   54.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7999   33.9108   50.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8884   34.3129   49.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0000   33.7199   50.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9938   31.4367   58.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276   30.9340   59.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989   30.2827   55.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7291   28.9103   55.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9056   27.9463   55.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4209   28.2920   57.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7011   27.5842   58.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1792   28.4479   59.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1888   29.6672   58.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7156   29.6222   57.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5734   30.6700   56.5561 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6593   30.8802   53.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8603   31.1200   54.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9193   32.8250   57.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1135   33.5724   58.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3879   33.3771   55.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2743   32.8165   53.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3025   33.1220   51.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0120   34.3221   53.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9773   34.0174   55.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9548   34.7247   49.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3848   35.0756   48.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6598   33.4321   48.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6278   31.6019   59.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4090   30.6706   58.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8800   31.7106   59.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7205   30.7239   60.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3299   28.6923   54.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6529   26.9017   55.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8247   30.7135   54.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4395   31.7522   53.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7912   29.9907   53.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
  8  9  1  0
  9 10  2  0
 22 23  1  0
 23 24  1  0
 24 16  2  0
 23 19  1  0
 10  5  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-6675049785

> <smiles>
COc1ccc2nnc(CCCC(=O)Nc3ccc(C(C)=O)cc3)n2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.63159

> <delta_g>
-13.542

$$$$
MCULE-6322845806
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.9701   31.2755   58.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6849   30.9755   58.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0260   31.6593   59.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0996   29.7520   57.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1199   28.5772   58.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5372   27.4239   58.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9578   27.4414   56.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9639   28.6120   56.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5314   29.7755   56.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3776   28.5655   54.7442 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776   27.3712   54.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5624   27.6288   52.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3892   28.9687   52.8210 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9113   29.5537   53.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0159   31.0174   54.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5315   32.5941   58.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4713   33.0801   57.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2583   33.9491   52.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1779   34.0807   53.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8198   33.8458   54.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4970   33.4621   54.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5513   33.3337   53.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3236   32.9518   54.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5388   32.8432   55.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8587   33.1267   55.8673 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9390   33.5803   52.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7435   33.1369   49.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7686   34.2063   50.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5322   30.5631   57.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5936   28.5638   59.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5321   26.4984   58.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4899   26.5274   56.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5322   30.7064   55.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0336   31.2645   55.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9419   31.3749   53.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1502   31.5030   53.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0962   32.5577   59.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6902   33.3013   58.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3346   32.3998   57.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7563   34.1117   57.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2114   34.3768   52.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5525   33.9584   55.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3712   32.7747   53.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7855   32.5762   56.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2067   33.4827   51.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7210   32.1781   50.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8471   33.2238   49.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6429   33.1816   49.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8  9  2  0
 22 26  2  0
 26 18  1  0
 25 21  1  0
  9  4  1  0
 14 10  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-6322845806

> <smiles>
COc1ccc2c(ccn2CCNC(=O)c2cccc(-n3nnnc3C)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.63212

> <delta_g>
-16.308

$$$$
MCULE-7297052641
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.4401   33.7945   54.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2367   32.9635   53.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9126   31.7018   53.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6681   33.2859   53.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1677   33.5574   52.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4803   33.9800   52.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9535   34.2500   50.9147 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.3032   34.1446   53.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8117   33.8633   54.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4884   33.4085   54.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0652   33.0910   56.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8751   33.2912   56.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9771   32.8626   57.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2371   32.3485   58.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8981   32.4586   56.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5318   31.2438   53.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9197   31.1723   54.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9062   29.8125   55.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4761   28.7220   54.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6051   27.6151   55.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1362   28.0454   56.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4778   27.3788   57.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9921   28.1123   58.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1657   29.4887   58.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8001   30.3672   59.9288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8360   30.1765   57.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3204   29.4292   56.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6588   31.0706   52.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5229   33.4360   51.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3379   34.4949   53.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4640   33.9981   55.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9747   33.7412   56.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9359   31.9393   52.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5241   30.2259   52.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5101   31.8039   55.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8797   31.5249   54.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0954   28.7304   53.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3438   26.5815   54.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3414   26.2907   57.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2604   27.5981   59.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9752   31.2648   57.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 27 18  1  0
 10  4  1  0
 15 11  1  0
 27 21  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-7297052641

> <smiles>
O=C(NCCn1ccc2ccc(Cl)cc21)c1cc(F)ccc1-n1cnnn1

> <IC50[nM]>


> <minimizedAffinity>
-10.81986

> <delta_g>
-15.349

$$$$
MCULE-9240656545
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.1149   32.7708   53.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2727   33.5676   54.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8428   31.4444   53.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3561   33.7761   51.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1532   34.0683   53.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6429   33.9245   54.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3313   33.4987   54.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5119   33.2229   53.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0277   33.3507   52.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7272   34.1039   49.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1787   34.0117   49.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0935   34.0577   48.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3039   33.9857   48.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1611   33.8966   50.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8248   33.8929   50.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4770   30.9441   53.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8014   31.1698   54.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1006   30.1206   55.7482 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8651   28.7864   55.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2402   28.1010   56.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7335   29.0488   57.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2525   28.9447   58.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6661   30.1001   59.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5695   31.3464   58.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0579   31.4757   57.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6435   30.3106   57.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6141   30.8019   53.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1877   34.4133   52.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2819   34.1493   55.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9413   33.3798   55.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3881   33.1162   51.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1895   34.1381   50.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5122   35.0175   48.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3983   33.2248   48.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8906   31.4588   52.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5185   29.8582   53.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1465   32.1308   55.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7144   31.1643   54.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4498   28.3435   54.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1708   27.0138   56.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3319   27.9621   59.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0711   30.0230   60.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9007   32.2436   59.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9822   32.4611   57.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  9  2  0
 15 11  1  0
  9  4  1  0
 26 18  1  0
 26 21  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-9240656545

> <smiles>
Cc1nnnn1-c1cccc(C(=O)NCCn2ccc3ccccc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.57031

> <delta_g>
-12.167

$$$$
MCULE-2781884353
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.6580   32.1578   56.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7401   32.9552   56.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4566   33.6846   55.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1577   33.6726   54.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4530   33.2578   53.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0735   33.2187   52.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4139   33.5993   51.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1183   34.0101   53.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4943   34.0465   54.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0853   33.5614   50.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2672   34.1840   49.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1188   33.7055   48.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6488   34.5787   48.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5622   35.5924   48.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5708   35.4013   49.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7506   33.2522   57.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4275   32.5388   57.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4010   31.2384   58.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7896   31.0202   59.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061   29.6851   59.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0890   29.0669   58.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7108   27.7472   58.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2277   27.4574   57.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1195   28.4598   56.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4882   29.7771   56.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9714   30.0594   57.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6384   34.3083   55.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3985   32.9590   53.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5043   32.8863   51.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1734   34.3075   52.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0636   34.3731   55.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0445   34.0960   50.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2386   32.5080   50.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6557   32.7367   49.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4736   36.5025   47.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1721   32.9146   58.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5638   34.3361   57.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6100   33.1567   58.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3070   32.3861   56.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1789   31.7781   60.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8211   29.1853   60.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948   26.9507   59.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9307   26.4283   56.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7382   28.2121   55.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4023   30.5691   55.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 26 18  1  0
  9  4  1  0
 26 21  1  0
 15 11  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-2781884353

> <smiles>
O=C(CCn1ccc2ccccc21)Nc1ccc(Cn2cncn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.57142

> <delta_g>
-9.605

$$$$
MCULE-2326488616
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   23.3642   33.1680   55.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3205   32.9560   56.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0629   33.2382   56.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1006   33.8519   51.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8526   33.3591   52.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5942   33.1288   53.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5781   33.3982   54.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8234   33.8762   53.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0838   34.1068   52.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2366   31.7395   49.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3834   33.2083   49.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6049   33.9306   48.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6526   35.2304   48.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4665   35.3308   49.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3029   34.0666   50.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7668   33.1693   57.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3490   32.6825   58.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3507   31.3332   58.5606 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7497   31.0183   59.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087   29.6599   59.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1071   29.1249   58.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7691   27.8226   58.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2887   27.6250   57.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1482   28.7039   56.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6846   28.4930   54.9589 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4735   30.0035   56.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9546   30.1932   57.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2923   33.3406   55.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0677   33.1517   51.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6163   32.7357   53.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6091   34.0739   54.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0667   34.4902   52.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1995   31.3678   50.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3068   31.4674   48.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0942   31.2888   48.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4804   32.4780   58.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8522   34.1902   58.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8850   33.3616   58.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7818   32.6731   57.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1177   31.7270   60.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8424   29.0897   60.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8824   26.9697   59.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0219   26.6131   56.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3575   30.8497   55.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  2  0
 15 11  1  0
  9  4  1  0
 27 18  1  0
 27 21  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-2326488616

> <smiles>
Cc1nnnn1-c1ccc(C(=O)NCCn2ccc3ccc(F)cc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.72146

> <delta_g>
-16.641

$$$$
MCULE-3482424496
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.6381   32.0135   52.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5394   30.9005   52.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6110   32.6258   53.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5554   33.7938   51.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2608   34.2426   52.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7976   33.9580   53.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6216   33.2332   53.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8938   32.7965   52.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3641   33.0686   51.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8551   34.6590   48.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2971   34.3804   48.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1680   34.4552   47.5988 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3936   34.2128   48.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3016   33.9891   49.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9827   34.0539   49.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3297   31.9630   53.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0098   31.6704   55.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9609   30.2410   55.3254 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5254   29.3070   54.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6259   28.0679   55.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1398   28.2512   56.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4517   27.3674   57.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9556   27.8795   58.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446   29.2461   58.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6300   29.7166   59.8812 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8459   30.1473   57.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3410   29.6250   56.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7540   33.5677   53.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1857   34.8231   52.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3666   34.3094   54.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2684   33.0062   54.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7952   32.7110   50.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3927   34.7483   49.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7195   35.6000   47.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3787   33.8363   47.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5397   32.6101   53.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3820   30.9974   53.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7877   32.1233   55.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0211   32.0956   55.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1600   29.5123   53.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3566   27.1068   54.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2999   26.2846   57.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2024   27.1981   59.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0002   31.2285   57.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  8  9  2  0
 15 11  1  0
  9  4  1  0
 27 18  1  0
 27 21  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-3482424496

> <smiles>
Cc1nnnn1-c1cccc(C(=O)NCCn2ccc3ccc(F)cc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.49305

> <delta_g>
-14.539

$$$$
MCULE-8571042528
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   24.0100   32.5625   56.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1848   33.0401   55.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8940   33.3663   56.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5663   33.3369   54.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8334   33.8815   54.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2441   34.1748   52.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3850   33.9153   51.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1202   33.3552   52.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7150   33.0630   53.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7750   34.2030   50.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0930   34.8650   49.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8279   34.8988   48.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9899   34.2476   48.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9706   33.8213   50.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4856   33.2685   57.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1303   32.5862   57.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2387   31.2753   58.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6969   31.0596   59.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6456   29.7067   59.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1349   29.0737   58.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8625   27.7314   58.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3502   27.4315   57.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1149   28.4485   56.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236   28.1382   55.0544 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3738   29.7852   56.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8854   30.0780   57.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2188   33.6795   55.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5126   34.0807   55.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2389   34.6080   52.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4441   33.1450   51.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7259   32.6174   53.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0876   35.2996   49.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2392   32.6869   58.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3997   34.2887   58.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4828   33.2186   58.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7084   32.4511   56.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0441   31.8317   60.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9463   29.2046   60.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0513   26.9277   59.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1334   26.3878   56.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1841   30.5815   55.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 26 17  1  0
  9  4  1  0
 26 20  1  0
 14 10  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-8571042528

> <smiles>
O=C(NCCn1ccc2ccc(F)cc21)c1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.05381

> <delta_g>
-13.831

$$$$
MCULE-1142861292
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.6580   32.1784   52.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5930   30.9675   52.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6569   32.9369   53.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6079   34.0828   49.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3266   33.8067   50.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1447   33.1639   50.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8890   32.9006   52.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8127   33.3419   53.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9696   33.4038   54.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0396   32.9800   55.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1440   33.9524   55.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7526   34.3069   53.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9534   33.9616   52.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2659   34.2037   51.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   32.2999   53.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6504   31.8989   55.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3866   30.4832   55.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8719   29.6474   54.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7534   28.3934   55.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2152   28.4657   56.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3329   27.5211   57.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8409   27.9251   58.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2253   29.2438   58.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7079   29.6072   60.0803 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1231   30.2024   57.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6113   29.7876   56.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7448   33.9628   53.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3908   34.8512   49.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9485   33.1587   48.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6903   34.4406   48.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4202   32.8663   50.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4929   33.1866   56.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0954   33.5367   55.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8402   31.9021   55.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6326   33.0014   53.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2985   31.3774   53.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6829   32.1175   55.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9298   32.4726   55.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6016   29.9292   53.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3697   27.4951   54.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0281   26.4765   57.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9360   27.1961   59.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4317   31.2444   58.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 26 17  1  0
 13  8  1  0
 26 20  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-1142861292

> <smiles>
Cc1cc(C(=O)NCCn2ccc3ccc(F)cc32)c2c(C)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.27604

> <delta_g>
-12.646

$$$$
MCULE-7499826545
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2418   28.8968   56.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4507   27.6519   57.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9160   27.7978   58.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1821   29.0922   58.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6446   29.5368   60.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7042   30.9107   60.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2772   31.2733   58.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9361   30.1542   58.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4699   30.1090   56.8224 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8523   26.6128   52.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6935   27.6534   53.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2757   28.7837   52.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9564   29.4264   53.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7623   30.6724   53.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7583   28.6703   55.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9808   27.5791   54.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1854   32.6581   58.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5542   33.3288   58.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5032   32.5746   57.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3640   33.0179   55.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2950   33.3882   55.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5773   32.9448   55.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8376   33.2789   53.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9160   32.8502   52.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449   33.1628   51.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2130   33.8614   51.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0899   34.2646   51.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9485   34.0018   53.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   26.6571   56.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0880   26.9172   59.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3633   26.0079   53.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0863   27.0939   52.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4832   25.9646   52.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2035   29.0910   51.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9826   31.0130   54.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7048   30.4758   53.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1965   31.4514   53.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7178   32.6241   57.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5859   33.2491   59.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4123   34.3472   57.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0111   33.3350   59.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5380   32.7547   57.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2450   31.5065   57.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3805   32.6081   55.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0259   32.2758   53.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4125   32.8209   50.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9711   34.8370   51.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6973   34.3567   54.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-7499826545

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCCC(=O)Nc4ccncc4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.64403

> <delta_g>
-12.419

$$$$
MCULE-1513291719
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   24.0502   32.4968   57.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9121   32.8887   56.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4242   33.3497   55.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1134   33.4709   54.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4289   33.9538   54.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1836   34.1240   53.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6271   33.8112   52.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3280   33.2994   52.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5679   33.1432   53.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7296   32.9358   50.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6925   32.7956   49.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6451   33.9791   49.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4145   34.0222   50.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8402   32.8284   57.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9124   31.5583   58.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5857   30.9700   59.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2127   29.6653   58.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1845   28.4829   59.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6771   27.5659   58.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4225   28.1951   57.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8949   27.7657   55.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7200   28.6630   54.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0590   30.0681   55.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5610   30.4747   56.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7414   29.5389   57.3701 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4360   33.6399   55.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8714   34.2013   55.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2141   34.5040   53.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5383   32.7615   53.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2665   31.8704   49.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1642   32.7558   48.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3262   33.8864   48.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0566   34.9053   49.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9565   33.7008   58.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8660   32.8239   57.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4140   30.7844   58.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   31.8609   59.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6602   30.8259   60.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8018   31.6852   58.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6314   26.7092   55.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3117   28.3261   54.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9066   30.7863   54.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8256   31.5304   56.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 25 17  1  0
  9  4  1  0
 25 20  1  0
 13  7  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END
> <name>
MCULE-1513291719

> <smiles>
O=C(CCCc1nnc2ccccn12)Nc1ccc2c(c1)OCCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.57222

> <delta_g>
-9.483

$$$$
MCULE-5740197759
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   22.5076   33.2879   55.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0806   32.8483   57.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488   32.5150   57.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2512   33.7505   52.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0143   34.0266   53.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4578   33.8807   54.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1366   33.4596   54.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3755   33.1838   53.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9269   33.3271   52.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8584   34.2385   49.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7976   33.8891   50.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9984   33.7202   50.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0533   32.7667   58.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0487   31.3956   58.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6572   30.9439   59.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1980   29.6684   58.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1561   28.4732   59.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   27.5794   58.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4042   28.2388   57.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8870   27.8434   55.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7333   28.7641   54.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0857   30.1610   55.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5758   30.5360   56.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7320   29.5760   57.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5039   33.5159   55.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0569   34.3601   53.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0695   34.1006   55.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3327   32.8508   53.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3153   33.1054   51.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9041   34.5935   49.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3058   35.0304   48.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6794   33.3468   48.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2871   33.5348   58.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0587   32.9284   57.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4448   30.6533   58.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6694   31.4801   59.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6733   30.8097   60.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9526   31.7241   58.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6142   26.7936   55.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3324   28.4532   53.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9529   30.8985   54.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8497   31.5850   56.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 24 16  1  0
 24 19  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END
> <name>
MCULE-5740197759

> <smiles>
CC(=O)c1ccc(NC(=O)CCCc2nnc3ccccn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.67975

> <delta_g>
-12.965

$$$$
MCULE-8018658173
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2523   28.8982   56.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4118   27.6390   57.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8668   27.7516   58.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1538   29.0304   58.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6037   29.4399   60.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6637   30.8154   60.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2420   31.2135   58.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9146   30.1153   58.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4623   30.0992   56.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8565   26.6459   52.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   27.6729   53.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4473   28.6995   52.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0711   29.4082   53.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8084   30.6915   53.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7942   28.7241   55.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9041   27.7162   54.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1143   32.6153   58.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4649   33.3268   58.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4607   32.5947   57.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3224   32.9917   55.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2369   33.2356   55.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5460   33.0248   55.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8310   33.3353   53.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9554   33.1306   52.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3608   33.4833   51.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6228   34.0275   51.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4307   34.1966   52.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0631   33.8636   53.7996 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1654   26.6581   56.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0144   26.8553   59.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3627   26.0703   53.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0949   27.1375   52.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4582   25.9679   52.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4963   28.8979   51.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   31.0792   54.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7489   30.5256   53.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1914   31.4205   53.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6477   32.6074   57.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   33.1624   59.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3014   34.3367   57.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8960   33.3555   59.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4812   32.8320   57.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2507   31.5175   57.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3580   32.7892   55.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9592   32.6978   53.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6856   33.3314   50.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9692   34.3150   50.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4316   34.6276   52.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 15 16  1  0
 16 11  2  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-8018658173

> <smiles>
Cc1cc(C)n(-c2ccc3nnc(CCCC(=O)Nc4ccccn4)n3n2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.94728

> <delta_g>
-12.472

$$$$
MCULE-4883692063
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.6761   31.6743   52.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0342   32.6094   53.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2386   33.0633   54.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4350   33.1197   53.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9732   33.3779   51.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2816   33.8580   51.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0597   34.0847   52.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5277   33.8445   54.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2190   33.3690   54.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6571   33.1667   55.9969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.8260   34.1171   50.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2576   34.7285   49.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1236   34.7504   48.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2528   34.1449   48.9381 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0858   33.7578   50.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3331   31.1214   52.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5869   31.2407   53.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561   29.2122   58.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9879   30.5492   57.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5865   30.9471   56.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1461   29.9533   55.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1034   28.6059   56.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144   27.8774   54.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3734   28.7759   53.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6993   30.0259   54.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5140   28.2320   57.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7663   30.1322   60.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3815   28.9902   59.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3787   31.3566   51.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3572   33.1998   51.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0913   34.4524   52.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1439   34.0311   55.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2368   35.1364   49.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4023   30.0573   51.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7700   31.6964   51.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5239   31.4358   53.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0356   32.0656   54.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3376   31.3106   58.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6154   32.0046   56.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4570   26.7897   54.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9876   28.5346   52.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4863   27.1758   57.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6897   29.9050   61.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8045   30.4007   60.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1023   30.9743   60.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 22 26  2  0
 26 18  1  0
 25 21  1  0
  9  4  1  0
 15 11  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-4883692063

> <smiles>
COc1ccc2c(ccn2CCNC(=O)c2cc(-n3cnnn3)ccc2Cl)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.69726

> <delta_g>
-13.868

$$$$
MCULE-6680811247
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.2051   33.4676   54.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0835   32.6923   53.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8090   31.4019   53.2626 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4944   33.1751   53.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9656   33.4335   52.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2731   33.8876   52.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1215   34.0880   53.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6596   33.8468   54.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3516   33.3972   54.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927   33.1886   56.3017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7464   34.1464   50.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1420   34.8105   49.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9419   34.8083   48.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0659   34.1340   49.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9605   33.7290   50.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4800   30.8279   53.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8385   31.1314   54.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1060   30.0802   55.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8596   28.7495   55.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2265   28.0576   56.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160   28.9996   57.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2231   28.8888   58.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6326   30.0403   59.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5431   31.2898   58.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0433   31.4259   57.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6344   30.2644   56.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5639   30.8268   52.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2954   33.2757   51.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1527   34.4357   52.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3312   34.0119   55.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1442   35.2723   49.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8359   31.2363   52.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5839   29.7355   53.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2436   32.0800   55.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   31.1978   54.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4425   28.3129   54.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1541   26.9698   56.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964   27.9038   59.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0288   29.9577   60.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8705   32.1839   59.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9724   32.4138   57.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 26 18  1  0
  9  4  1  0
 26 21  1  0
 15 11  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-6680811247

> <smiles>
O=C(NCCn1ccc2ccccc21)c1cc(-n2cnnn2)ccc1Cl

> <IC50[nM]>


> <minimizedAffinity>
-11.25115

> <delta_g>
-15.033

$$$$
MCULE-9248809616
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.3815   31.0830   58.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6497   30.4805   59.8578 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3829   29.1389   59.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9532   28.9580   58.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5225   27.8233   57.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1174   27.9680   56.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1365   29.3357   55.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   30.3967   56.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9278   30.1595   57.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7184   29.5097   54.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9016   28.4854   53.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5862   27.7505   53.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5940   28.5296   52.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2560   29.9322   52.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   30.8927   52.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3476   30.8571   54.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4778   32.5397   58.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9247   32.9571   58.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4259   32.9244   56.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4321   33.1864   56.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1665   33.2870   56.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5448   33.3786   54.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4764   33.1292   53.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6340   33.3260   52.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8515   33.7784   52.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9135   34.0424   52.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7602   33.8468   54.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5181   26.8334   58.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7719   27.0945   55.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2326   28.9617   52.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6596   27.7646   53.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8100   26.7986   52.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1122   27.6070   54.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0214   28.6255   51.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6533   27.9600   52.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4414   30.3406   52.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646   29.8391   53.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0504   30.6326   51.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0251   31.9085   52.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2722   31.4032   53.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7707   31.3130   54.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0900   33.0994   59.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8868   32.7601   57.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5879   32.1279   58.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1252   33.8583   58.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3840   33.5993   56.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5128   32.7782   54.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7958   33.1236   51.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9739   33.9270   50.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8717   34.4046   52.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5978   34.0613   54.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 20 21  1  0
 21 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9  1  1  0
 27 22  1  0
  9  4  1  0
 16 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-9248809616

> <smiles>
O=C(NCCc1nnc2ccc(N3CCCCCC3)nn12)c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.62884

> <delta_g>
-19.189

$$$$
MCULE-5126336109
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   20.2827   31.1087   58.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6279   30.5108   59.8794 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4196   29.1591   59.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   28.9659   58.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5764   27.8151   57.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637   27.9441   56.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1284   29.3117   55.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4616   30.3892   56.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8619   30.1686   57.8442 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7209   29.4662   54.5610 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9097   28.4231   53.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5889   27.7021   53.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6216   28.4813   52.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2954   29.8963   52.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4970   30.8395   52.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3823   30.8113   54.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3831   32.5612   58.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8281   32.9659   58.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4063   33.0998   56.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3822   32.9706   57.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1077   33.0504   56.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458   34.1742   50.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0263   33.8650   52.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7929   33.3694   52.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5742   33.1085   53.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5853   33.3595   54.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8190   33.8551   54.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0347   34.1147   53.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6132   26.8255   58.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8515   27.0579   55.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2638   28.8799   52.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6522   27.6982   53.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8083   26.7401   52.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0967   27.5793   54.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0662   28.5553   51.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6726   27.9253   52.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4961   30.3057   52.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9866   29.8241   53.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1131   30.5574   51.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0932   31.8598   52.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3203   31.3355   53.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8026   31.2937   54.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0132   33.1344   59.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7784   32.7739   57.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4995   32.2188   58.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9895   33.9637   58.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3272   33.0736   56.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8803   35.0680   50.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7414   33.3208   50.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2767   34.3606   50.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9889   33.1837   51.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6062   32.7054   54.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6233   34.0412   55.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0028   34.5177   52.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  2  0
 19 21  1  0
 21 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  7  8  2  0
  8  9  1  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
M  END
> <name>
MCULE-5126336109

> <smiles>
Cc1ccc(C(=O)NCCc2nnc3ccc(N4CCCCCC4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.23779

> <delta_g>
-20.649

$$$$
MCULE-2805247297
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.6562   33.3024   54.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9944   33.6681   53.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2264   33.8962   53.6347 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1005   33.8226   54.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8100   33.5780   55.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1185   33.5014   54.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2163   33.4200   47.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4099   33.4712   48.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1636   34.5100   49.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3680   34.5979   50.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8220   33.6394   51.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0541   32.6012   51.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8420   32.5066   49.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0180   31.3704   49.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2734   32.1520   54.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9484   31.8337   55.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0307   32.5015   54.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6778   30.5650   55.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1470   29.5272   54.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9083   28.2816   55.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1936   28.0708   56.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009   29.1034   57.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9600   28.8668   59.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4389   29.8803   59.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6559   31.1489   59.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4056   31.4007   58.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9419   30.3857   57.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1437   34.1957   54.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3711   33.1363   53.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1754   33.1447   47.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4363   34.4072   46.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8956   32.6706   46.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6041   35.2726   48.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9617   35.4263   51.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6087   31.8446   51.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5974   30.7904   50.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2001   31.7725   48.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6543   30.7179   48.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0007   31.5651   55.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9195   29.7000   53.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4961   27.4657   54.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0185   27.0780   57.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7820   27.8652   59.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6441   29.6754   60.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0245   31.9549   60.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   32.4133   57.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  6  2  1  0
 27 18  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-2805247297

> <smiles>
Cc1ccc(-n2nnnc2CNC(=O)c2cccc3ccccc23)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.68878

> <delta_g>
-14.565

$$$$
MCULE-6456909479
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   21.3089   32.4509   53.9441 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0313   31.9518   53.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5628   31.5586   52.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1682   32.5648   52.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4368   33.7178   52.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3765   34.2369   53.2459 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0467   33.8644   54.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8783   33.1674   54.4668 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4724   33.1148   53.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9575   34.3377   46.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7986   34.1718   48.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8973   33.7618   48.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7989   33.6021   50.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   33.8471   51.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4898   34.2772   50.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5793   34.4388   48.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3680   34.8933   48.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2480   31.9183   55.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3424   30.5749   55.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9337   29.4313   55.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9416   28.1799   55.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3580   28.0512   57.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7825   29.1675   57.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2037   29.0123   59.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6383   30.1041   59.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6566   31.3670   59.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2353   31.5385   57.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7863   30.4513   57.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6577   32.7479   54.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7060   33.2366   52.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3130   31.5732   52.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7052   35.1183   46.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2904   33.3868   46.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9931   34.6293   46.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8570   33.5613   48.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6783   33.2818   50.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5366   34.4920   50.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5769   35.1901   48.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6363   35.7519   47.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0053   34.0701   47.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6452   32.6941   55.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1897   32.0965   54.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044   29.5285   54.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6193   27.2928   55.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3540   27.0592   57.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1901   28.0126   59.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9652   29.9657   60.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0025   32.2325   59.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2532   32.5462   57.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  5  1  0
 28 19  1  0
 28 23  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-6456909479

> <smiles>
Cc1ccc(-n2nnnc2CNC(=O)Cc2cccc3ccccc23)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.91971

> <delta_g>
-12.188

$$$$
MCULE-3947237437
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.0177   31.8228   55.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1200   32.5926   54.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3451   32.0970   54.7757 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1779   29.4713   54.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9075   28.2366   55.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1440   28.0489   56.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6699   29.0809   57.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9023   28.8558   59.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4393   29.8519   59.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7551   31.0874   59.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5298   31.3273   57.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9756   30.3414   57.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7263   30.5197   55.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9512   29.6036   53.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7445   30.4353   53.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6161   29.1937   53.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7263   33.2616   54.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1800   33.4977   54.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8294   33.6571   55.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1247   33.9192   54.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2950   33.9205   53.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0906   33.6182   53.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9726   33.4836   51.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3144   34.5824   50.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2147   34.5085   49.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7680   33.3384   48.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6918   33.2447   47.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4532   32.2356   49.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5513   32.3042   51.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0716   31.4669   55.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5091   27.4133   54.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9151   27.0763   57.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6561   27.8765   59.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6120   29.6595   60.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1823   31.8772   59.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7902   32.3107   57.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5207   30.7541   54.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2756   31.2420   52.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8054   30.2099   52.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2426   28.4949   54.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5977   28.6851   52.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4739   33.1017   52.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1846   34.1378   54.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6652   35.5132   51.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4902   35.3783   48.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0210   32.4198   47.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3025   34.1895   46.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6961   33.0561   46.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1235   31.2996   49.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2954   31.4251   51.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 13  4  1  0
 22 18  1  0
 29 23  1  0
 12  7  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-3947237437

> <smiles>
CCOc1ccc2ccccc2c1C(=O)NCc1nnnn1-c1ccc(C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.67946

> <delta_g>
-15.835

$$$$
MCULE-3311266186
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   21.0899   31.9009   54.2474 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2602   31.3267   53.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9616   31.9059   52.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4846   33.2888   54.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8865   33.5046   53.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0886   33.7439   53.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8996   33.6459   55.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5892   33.4139   55.4308 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9527   33.3738   54.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6095   33.3056   47.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6563   33.3599   49.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2684   34.4317   49.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3378   34.4646   51.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7936   33.4235   51.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2145   32.3348   51.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1471   32.3065   49.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7957   29.9170   53.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8271   29.9598   54.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1884   29.4565   55.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9680   28.0802   56.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2834   27.4093   57.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8257   28.1066   58.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0497   29.4651   58.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7383   30.1288   57.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0265   31.4707   57.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   31.6563   58.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2699   32.9301   58.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2601   31.8287   57.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5670   30.4244   59.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4311   31.3335   55.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0070   33.8714   54.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1706   33.6954   53.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9218   32.5076   47.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2558   34.2710   47.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6165   33.0983   47.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6989   35.2557   49.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8240   35.3153   51.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8093   31.4953   51.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6872   31.4435   49.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3553   29.4354   52.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6649   29.3455   54.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5391   27.5137   55.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1015   26.3277   57.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0690   27.5925   59.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3171   32.8132   60.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8939   33.7831   58.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2284   33.1102   58.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8701   31.9000   58.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5883   30.9628   57.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3798   32.7469   57.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5079   30.0763   59.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9088   30.5914   60.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  5  1  0
 24 19  1  0
 29 23  1  0
  1 30  1  0
  4 31  1  0
  4 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-3311266186

> <smiles>
Cc1ccc(-n2nnnc2CNC(=O)COc2cccc3c2OC(C)(C)C3)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.41988

> <delta_g>
-10.618

$$$$
MCULE-7733241561
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.9678   31.8164   55.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0603   32.5546   54.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2947   32.1391   54.8603 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1588   29.4558   54.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9023   28.2103   55.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1359   28.0082   56.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6453   29.0367   57.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754   28.7972   58.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3962   29.7896   59.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6981   31.0360   59.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4749   31.2904   57.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9368   30.3084   57.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6907   30.5013   55.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9355   29.6025   53.5550 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7303   30.4250   53.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6049   29.1862   53.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6713   33.3198   54.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1355   33.5124   54.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8424   33.6240   55.2941 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1287   33.8553   54.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2373   33.8842   53.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9991   33.6332   53.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8112   33.5395   51.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1289   32.4812   51.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9769   32.4480   49.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5058   33.4614   48.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1954   34.5126   49.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3508   34.5517   50.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0241   31.5340   55.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5170   27.3898   54.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9178   27.0269   57.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6404   27.8092   59.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5672   29.5858   60.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1127   31.8230   59.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7241   32.2824   57.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4979   30.7542   54.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2632   31.2275   52.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7958   30.1914   52.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2257   28.4933   53.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5975   28.6688   52.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3631   33.2049   53.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1743   34.1957   54.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7100   31.6715   51.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4349   31.6139   49.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3786   33.4305   47.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6188   35.3138   48.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9022   35.3846   51.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13  4  1  0
 22 18  1  0
 28 23  1  0
 12  7  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-7733241561

> <smiles>
CCOc1ccc2ccccc2c1C(=O)NCc1nnnn1-c1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.73416

> <delta_g>
-15.03

$$$$
MCULE-5817782470
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   18.8722   32.3989   54.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8175   31.8173   55.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1294   32.2240   54.9707 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6109   30.5479   55.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   29.4797   55.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9326   28.2343   55.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2559   28.0555   57.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7407   29.1195   57.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0423   28.9175   59.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5013   29.9640   59.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6573   31.2309   59.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3654   31.4483   58.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9172   30.4005   57.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4937   33.2740   54.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9506   33.5307   54.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6167   33.7185   55.2704 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9366   33.7675   54.9381 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1010   33.6316   53.6342 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8581   33.5559   53.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6966   33.5541   51.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0140   32.4790   51.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   32.4299   49.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3479   33.4452   48.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0394   34.4936   49.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5556   35.4591   48.7098 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2238   34.5593   50.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8563   31.7773   55.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8503   29.6276   54.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5410   27.3930   55.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293   27.0637   57.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9142   27.9174   59.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7391   29.7865   60.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0102   32.0619   60.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4865   32.4582   57.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2449   32.9616   53.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9395   34.1920   54.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6162   31.6680   51.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2916   31.5898   49.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2067   33.4180   47.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7809   35.3973   51.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 19 15  1  0
 26 20  1  0
 13  4  1  0
 13  8  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 26 40  1  0
M  END
> <name>
MCULE-5817782470

> <smiles>
O=C(NCc1nnnn1-c1cccc(F)c1)c1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.60967

> <delta_g>
-14.966

$$$$
MCULE-8764216689
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.8301   31.7253   54.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9190   32.5205   54.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1210   31.9627   54.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0810   29.3301   54.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995   28.1166   55.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2080   27.9971   56.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7077   29.0819   57.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9974   28.9261   59.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4876   29.9876   59.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6927   31.2205   59.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4101   31.3885   57.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9173   30.3283   57.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6016   30.4318   55.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8237   29.5155   53.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6127   30.3653   53.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5425   29.1658   53.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4863   33.2554   54.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9363   33.4806   54.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5338   33.6806   55.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8667   33.7691   55.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1084   33.6357   53.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9040   33.4922   53.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8391   33.3940   51.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4364   32.2298   51.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3934   32.1938   49.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7442   33.3161   48.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1310   34.4727   49.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4649   35.5566   48.9034 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1789   34.5252   51.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8271   31.2155   54.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5107   27.2475   55.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0556   27.0315   57.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8343   27.9496   59.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7107   29.8487   60.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0771   32.0646   59.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5749   32.3738   57.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4032   30.6356   54.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0904   31.2150   52.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6707   30.1145   52.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1117   28.3545   53.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6609   28.8363   52.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2441   33.2950   52.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9268   34.0363   54.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1521   31.3381   51.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0805   31.2729   49.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7150   33.2860   47.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4837   35.4550   51.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 13  4  1  0
 22 18  1  0
 29 23  1  0
 12  7  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-8764216689

> <smiles>
CCOc1ccc2ccccc2c1C(=O)NCc1nnnn1-c1cccc(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.75983

> <delta_g>
-15.583

$$$$
MCULE-5051545955
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.9974   30.8797   53.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2128   31.7817   54.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2835   32.6348   54.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2871   32.0449   55.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7669   31.4574   56.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3565   32.3272   57.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8647   31.8410   58.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7924   30.4802   59.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2027   29.5861   58.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1408   28.2165   58.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5564   27.3094   57.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   27.7624   56.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759   29.1211   56.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6710   30.0657   57.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1708   32.5744   53.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4804   33.1360   53.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9279   33.1639   54.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0981   33.8564   54.6197 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3878   34.2533   53.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4139   33.7632   52.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5103   33.9551   51.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6877   33.5415   50.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8374   33.7034   49.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8109   34.2722   48.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6453   34.6654   49.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6487   35.1964   48.3102 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4814   34.5113   50.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4571   33.3339   54.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890   33.1334   55.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3313   31.5534   55.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4160   33.4034   57.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3231   32.5305   59.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2038   30.1005   60.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5602   27.8546   59.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   26.2393   57.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5531   27.0517   55.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6451   29.4653   55.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2961   31.5282   52.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7479   33.1532   52.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5011   33.0843   51.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7651   33.3814   48.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9209   34.4092   47.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5447   34.8269   50.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 14  5  1  0
 20 16  1  0
 27 21  1  0
 14  9  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-5051545955

> <smiles>
O=C(Cc1cccc2ccccc12)NCc1nnnn1-c1cccc(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.92208

> <delta_g>
-12.57

$$$$
MCULE-2497521519
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.0954   30.7147   53.5953 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2051   31.7338   54.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1344   32.7120   53.9970 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3102   32.0344   55.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8630   31.4556   56.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4835   32.3349   57.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9557   31.8768   58.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8178   30.5339   59.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152   29.6271   58.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0920   28.2752   58.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5005   27.3527   57.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0233   27.7720   56.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1337   29.1146   56.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7290   30.0764   57.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0767   32.5728   52.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3762   33.1405   53.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7610   33.2299   54.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9778   33.8334   54.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531   34.1308   53.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3650   33.7030   52.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4970   33.9135   51.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7250   33.5889   50.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9249   33.7932   49.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8991   34.3179   48.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1398   34.5813   46.6713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.6768   34.6289   48.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4741   34.4307   50.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1583   33.5613   54.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2211   33.1252   55.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3301   31.5713   55.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5962   33.3969   57.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4375   32.5745   59.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1869   30.1789   60.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685   27.9395   59.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4122   26.2973   58.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5584   27.0480   55.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7473   29.4324   55.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2012   31.5078   52.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7028   33.1074   52.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5392   33.1680   51.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8909   33.5392   48.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8625   35.0335   48.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5031   34.6840   50.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 14  5  1  0
 20 16  1  0
 27 21  1  0
 14  9  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-2497521519

> <smiles>
O=C(Cc1cccc2ccccc12)NCc1nnnn1-c1ccc(Cl)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.73382

> <delta_g>
-13.059

$$$$
MCULE-8074187760
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   17.7793   29.9498   54.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8929   30.1060   54.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8346   30.9773   54.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2764   29.4134   56.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1190   28.0203   56.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3987   27.2896   57.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8396   27.9474   58.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0254   29.3404   58.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4878   29.9770   59.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7027   31.3540   59.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4660   32.1138   58.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0027   31.4976   57.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7550   30.1037   57.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4750   31.9165   53.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1982   31.5632   52.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6754   30.9131   51.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7024   30.6468   50.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8410   31.1299   50.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424   31.7857   51.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5413   32.5545   52.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3467   32.9012   53.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3058   33.6485   54.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4679   34.0398   53.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3890   34.7502   54.5665 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6776   33.6843   52.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8114   34.0389   51.9567 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7281   32.9413   51.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7978   30.9597   54.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7742   27.5062   55.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2729   26.1968   57.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0458   27.3656   59.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6835   29.3793   60.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0587   31.8371   60.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6431   33.1993   58.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8256   32.1096   56.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3906   31.8707   53.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7490   32.9356   53.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4304   32.5803   54.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1400   33.9240   55.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9115   32.6611   50.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 19 15  1  0
 27 20  1  0
 13  4  1  0
 13  8  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 21 38  1  0
 22 39  1  0
 27 40  1  0
M  END
> <name>
MCULE-8074187760

> <smiles>
O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.71009

> <delta_g>
-12.483

$$$$
MCULE-9335710485
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.9527   29.2395   52.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4533   30.3627   52.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7790   31.3187   51.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3918   30.7907   53.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6886   29.7222   53.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9844   29.4474   54.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9133   28.1950   55.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2826   28.0422   56.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7284   29.1369   57.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1014   28.9964   59.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5454   30.0968   59.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6230   31.3495   59.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2577   31.5045   57.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8084   30.4072   57.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4397   30.5423   55.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8958   31.1187   50.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3256   32.4222   49.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1425   32.8136   48.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5219   34.1202   48.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9504   34.5403   49.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9146   33.4674   50.3416 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4624   33.5635   51.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7915   33.9492   51.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2808   34.0356   53.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4461   33.7505   54.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9256   33.8401   55.5171 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1255   33.3890   54.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3174   33.1231   55.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6253   33.2996   52.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2222   32.1830   51.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8903   31.3755   53.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6412   31.3650   52.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5665   27.3252   55.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2226   27.0488   57.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0431   28.0086   59.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8339   29.9739   60.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9721   32.2172   59.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3224   32.4969   57.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5106   31.5282   55.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7319   30.6649   50.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   30.4522   49.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4513   34.1845   51.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3258   34.3291   53.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737   33.0221   52.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 15  6  1  0
 21 17  1  0
 29 22  1  0
 14  9  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 23 42  1  0
 24 43  1  0
 29 44  1  0
M  END
> <name>
MCULE-9335710485

> <smiles>
O=C(COc1ccc2ccccc2c1)NCc1nnnn1-c1ccc(F)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.79808

> <delta_g>
-10.996

$$$$
MCULE-3623884411
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.0162   30.8951   53.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1818   31.8389   54.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2303   32.7192   54.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2697   32.0962   55.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7668   31.4429   56.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3838   32.2828   57.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8964   31.7680   58.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8078   30.4037   59.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2074   29.5351   58.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1420   28.1604   58.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5584   27.2703   57.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0286   27.7454   56.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0818   29.1109   56.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6725   30.0430   57.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1030   32.6441   53.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4100   33.2551   53.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8574   33.4807   54.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1136   33.9851   54.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4532   34.0821   53.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3848   33.6617   52.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4369   33.7085   51.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6577   32.5042   50.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7209   32.4870   49.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5701   33.6713   48.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6320   33.6573   46.9785 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3619   34.8622   48.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2276   36.0091   48.3173 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2954   34.8939   50.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3939   33.4341   55.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2039   33.1819   55.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2879   31.6596   55.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4609   33.3616   57.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3706   32.4369   59.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2146   30.0001   60.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5586   27.7807   59.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5178   26.1962   57.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5667   27.0475   55.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6526   29.4719   55.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2512   31.5903   52.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6463   33.1874   52.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7819   31.5649   50.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8890   31.5410   48.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1323   35.8479   50.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 14  5  1  0
 20 16  1  0
 28 21  1  0
 14  9  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 22 41  1  0
 23 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-3623884411

> <smiles>
O=C(Cc1cccc2ccccc12)NCc1nnnn1-c1ccc(F)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.87499

> <delta_g>
-10.092

$$$$
MCULE-4257238381
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.6762   31.3721   52.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   31.8566   53.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2767   32.4353   54.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1744   31.8278   55.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3030   30.5296   55.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8855   29.3556   55.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9388   28.1233   55.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4035   28.0441   57.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207   29.1924   57.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2754   29.0819   59.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903   30.2035   59.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6593   31.4515   59.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2136   31.5778   57.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7791   30.4598   57.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1490   32.6183   52.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4232   33.2256   53.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8187   33.3312   54.5781 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0630   33.8795   54.5511 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4455   34.1200   53.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4169   33.7517   52.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5170   33.9490   51.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7211   33.5917   50.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8761   33.7612   49.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8344   34.2927   48.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9788   34.4580   47.0055 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6437   34.6609   48.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4814   34.4937   50.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5821   32.7391   54.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4746   32.6581   55.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1264   31.9214   54.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5119   29.4151   54.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6147   27.2137   55.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4444   27.0664   57.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3043   28.0932   59.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0407   30.1004   60.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9855   32.3415   59.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1999   32.5740   57.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3510   31.6427   52.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6618   33.2829   52.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5490   33.1741   51.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8179   33.4749   48.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8259   35.0848   48.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5377   34.7910   50.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 14  5  1  0
 20 16  1  0
 27 21  1  0
 14  9  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-4257238381

> <smiles>
O=C(Cc1cccc2ccccc12)NCc1nnnn1-c1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.76962

> <delta_g>
-11.561

$$$$
MCULE-2733472983
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.1575   32.9802   55.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0698   32.9234   56.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8614   32.5769   57.5656 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5177   33.2027   55.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7252   33.3973   54.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7287   33.0211   53.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9102   33.2148   52.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0894   33.7869   51.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0829   34.1583   52.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9058   33.9670   53.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2787   33.9903   50.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5167   33.7314   49.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6974   33.9239   48.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6416   34.3806   47.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4062   34.6439   47.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2271   34.4495   49.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5177   32.3967   58.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4463   31.1599   58.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7627   31.0716   60.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6293   29.7629   60.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2341   29.0407   59.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0707   29.8979   58.4239 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5873   29.4111   57.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3219   28.0308   57.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8480   27.4972   55.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6307   28.3368   54.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757   27.8304   53.6126 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8747   29.6997   54.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3498   30.2415   56.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6655   32.4456   58.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8396   34.1153   56.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1098   32.3275   56.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7959   32.5697   53.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1154   32.9137   51.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0175   34.6079   52.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6995   34.2662   54.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3574   33.3713   50.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742   33.7145   47.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7832   34.5330   46.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5707   35.0051   47.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2469   34.6594   49.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2422   33.2580   58.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   32.3183   57.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4902   27.3658   57.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6490   26.4189   55.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   30.3556   54.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5372   31.3227   56.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  1  0
  9 10  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 10  5  1  0
 22 18  1  0
 29 23  1  0
 16 11  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-2733472983

> <smiles>
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1nnnn1-c1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.71497

> <delta_g>
-13.091

$$$$
MCULE-3574738669
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.6795   33.3109   53.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7658   33.6407   54.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9855   34.0313   54.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1322   34.0903   52.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0595   33.7546   52.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8309   33.3817   52.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2535   33.8399   50.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0167   33.7952   49.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1646   33.8781   48.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4600   33.9943   47.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9150   34.0899   46.6087 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2917   34.1670   46.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6302   34.1153   47.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5152   34.0048   48.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4663   33.9242   50.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5304   32.0287   54.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   31.3569   53.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4836   32.9311   54.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3557   31.8369   55.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7207   27.7030   58.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8846   29.1852   57.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2882   29.9799   58.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4169   31.3606   58.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1285   31.9625   57.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7007   31.1867   56.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5834   29.7970   56.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6563   33.5913   55.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8299   34.2922   54.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0922   34.4011   52.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9796   33.1430   51.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0199   33.6974   50.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2857   33.8557   47.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6622   34.1553   48.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2964   33.3790   55.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6067   31.2083   54.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9901   32.8458   55.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6934   27.4558   59.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7816   27.3820   57.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5670   27.1846   57.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5054   29.5129   59.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7467   31.9762   59.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2374   33.0511   57.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2508   29.1806   55.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
 19 16  1  0
 16 17  2  0
 16 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  5  6  2  0
 25 26  2  0
 26 21  1  0
  6  1  1  0
 15  7  2  0
 14 10  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 13 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-3574738669

> <smiles>
Cc1cccc(CC(=O)Nc2cccc(-c3ccc4nncn4n3)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.38974

> <delta_g>
-13.309

$$$$
MCULE-9311097509
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   16.2361   27.7655   52.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5077   28.3071   52.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1598   28.3448   51.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409   24.2411   48.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2316   23.0467   49.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8442   23.3374   50.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7489   24.6932   50.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2073   25.5112   51.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8074   25.0763   52.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8545   26.8545   51.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1166   27.3138   50.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6811   26.5710   49.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316   25.2650   49.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6823   25.2842   46.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9972   24.3235   47.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9285   22.9352   47.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5741   24.8581   47.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0157   28.9178   53.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6147   27.9120   54.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0743   28.3016   56.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3303   27.4631   57.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8052   27.9965   58.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0311   29.3742   58.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5073   29.9224   59.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4687   32.1375   58.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2961   29.6761   56.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5984   28.0156   53.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616   22.5960   51.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8834   28.3882   50.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2344   26.0584   47.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3809   24.7169   46.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9184   25.7599   46.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8900   22.1579   47.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0262   22.8727   46.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8203   22.7839   46.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3939   24.9258   49.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4721   25.8559   47.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8404   24.1743   47.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7621   29.6929   53.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1684   29.3616   54.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1589   26.3804   57.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0044   27.3258   59.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7112   29.2623   60.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0980   31.7130   60.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6394   33.2201   58.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7948   32.2779   56.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0940   30.3383   55.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
 13  7  2  0
 29 20  1  0
 28 23  1  0
  1 30  1  0
  6 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
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 16 36  1  0
 16 37  1  0
 16 38  1  0
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 21 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-9311097509

> <smiles>
CC(C)(C)n1ncc2c(=O)n(NC(=O)COc3ccc4ccccc4c3)cnc21

> <IC50[nM]>


> <minimizedAffinity>
-10.57178

> <delta_g>
-13.83

$$$$
MCULE-5451159700
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.2687   31.3455   58.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5913   30.8596   59.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4537   29.5126   59.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9762   28.6477   58.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6258   29.1311   57.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1362   28.2562   56.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620   28.7404   55.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8697   30.0962   54.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4040   30.9355   55.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7577   30.4955   57.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5064   30.6035   53.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5547   30.7725   52.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1640   30.0658   51.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9227   30.5229   50.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537   30.8730   51.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1919   30.1982   53.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4580   32.7046   57.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4221   33.6248   55.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6833   32.1458   57.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7196   29.1349   60.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8713   27.5760   58.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0460   27.1829   56.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3809   28.0501   54.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938   31.8455   52.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4871   30.3245   52.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9585   30.2414   50.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4035   30.5041   53.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1698   29.1056   52.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2148   32.7812   58.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6619   34.3053   58.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5756   34.2092   55.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0644   33.5755   50.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6263   32.7441   50.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7109   34.5384   50.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1194   34.2322   53.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0447   34.2401   55.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3046   33.0484   53.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3767   33.0403   51.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
  9 10  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 10  1  1  0
 10  5  1  0
 16 11  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
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 18 42  1  0
 18 43  1  0
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 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-5451159700

> <smiles>
Cc1ccc(NC(=O)COc2cccc3ccc(N4CCOCC4)nc23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.38894

> <delta_g>
-15.101

$$$$
MCULE-6727611501
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   20.2577   31.1675   57.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5595   30.9864   59.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4198   29.7433   59.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9713   28.6722   58.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6527   28.8446   57.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1933   27.7605   56.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8668   27.9333   55.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0005   29.1877   54.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4417   30.2403   55.6899 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6408   29.3586   53.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END
> <name>
MCULE-6727611501

> <smiles>
COc1ccc(NC(=O)COc2cccc3ccc(N4CCOCC4)nc23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58638

> <delta_g>
-12.021

$$$$
MCULE-1689453882
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   22.0138   32.5345   57.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7318   32.2105   58.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5246   33.0526   56.8057 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4958   32.4607   58.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3761   30.1598   54.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9849   30.3729   55.4118 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3936   31.5886   55.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9204   31.4028   57.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8166   30.0049   57.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1746   29.2119   58.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9446   27.8325   58.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3663   27.2375   57.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0011   28.0003   56.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2363   29.3839   56.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9532   33.0512   56.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2268   33.3768   55.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5266   33.1006   54.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2982   33.6499   53.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4237   34.2374   53.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3779   34.0549   54.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9074   33.5846   51.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3731   34.5294   50.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9921   34.4570   49.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1423   33.4402   48.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6723   32.4945   49.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0525   32.5661   51.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8883   33.4430   56.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0826   33.4348   57.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   32.2033   59.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3457   29.7991   54.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3630   31.1068   53.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9565   29.4114   53.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3159   32.5491   55.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6321   29.6758   59.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2234   27.2129   59.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1940   26.1511   57.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5428   27.5304   55.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4307   33.8027   57.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3589   32.0549   56.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0443   35.3346   51.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3635   35.2035   48.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8427   33.3841   47.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0018   31.6913   49.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6779   31.8165   51.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  2  0
 19 20  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 20 16  1  0
 14  9  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-1689453882

> <smiles>
Cn1cc(CC(=O)NCc2nc(-c3ccccc3)no2)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.85871

> <delta_g>
-12.121

$$$$
MCULE-5871661512
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   23.5478   33.0912   55.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7454   33.6175   55.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1868   33.8592   54.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2233   33.4618   53.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1452   32.9581   54.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1494   33.4823   52.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9517   33.1681   51.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8898   33.1905   50.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0345   33.5289   49.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2031   33.8362   49.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2935   33.8225   51.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2120   34.1419   49.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5442   33.9919   47.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1600   33.6022   47.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2992   32.6353   56.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7538   33.0262   55.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6504   32.6601   56.4828 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4496   32.1320   57.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6495   28.2226   54.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1777   28.7830   56.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3440   27.9596   57.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8757   28.4719   58.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2637   29.8164   58.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8265   30.3195   59.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1004   30.6568   57.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5691   30.1238   56.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0531   32.9014   52.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9588   32.9462   49.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2385   34.0719   51.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5897   34.9527   47.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0606   33.1886   47.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9951   32.3425   57.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5096   32.7034   57.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0582   32.2741   58.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9099   27.4380   55.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1721   29.0255   54.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4792   27.7934   54.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0541   26.8999   57.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9922   27.8112   59.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2945   29.8440   60.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8966   30.0714   59.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6995   31.4106   59.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4597   30.7739   55.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 18  1  0
 18 15  1  0
 15 16  2  0
 15 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  4  5  1  0
 25 26  2  0
 26 20  1  0
  5  1  1  0
 11  6  1  0
 14  9  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-5871661512

> <smiles>
Cc1ccc(C)c(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.70185

> <delta_g>
-11.244

$$$$
MCULE-2131928314
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   20.7675   31.6176   53.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7728   32.3077   54.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7791   33.1609   54.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8996   33.3835   54.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1227   33.5114   54.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9335   33.7184   53.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1476   33.7018   52.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8356   33.4881   52.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6067   33.8821   51.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8789   34.1645   50.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8325   34.2337   49.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0672   34.0128   49.4612 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9257   33.7916   50.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6234   32.1991   55.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9733   31.5268   56.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4882   32.3294   57.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7917   31.7799   59.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868   30.4219   59.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0833   29.5911   58.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8871   28.2227   58.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905   27.3769   57.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0869   27.8890   56.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   29.2477   56.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7729   30.1334   57.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6820   33.6584   55.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7910   34.3045   49.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5898   34.4450   47.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2667   33.2158   55.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8632   31.5633   55.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6523   33.4030   57.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1930   32.4170   59.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8233   29.9940   60.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1292   27.8126   59.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2397   26.3080   57.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6967   27.2253   55.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0349   29.6386   55.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7  8  1  0
 24 15  1  0
  8  4  1  0
 24 19  1  0
 13  9  1  0
  3 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
M  END
> <name>
MCULE-2131928314

> <smiles>
O=C(Cc1cccc2ccccc12)Nc1nnc(-c2ccno2)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.91373

> <delta_g>
-10.162

$$$$
MCULE-6771803668
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   24.0569   32.8172   57.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9656   33.1891   56.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7109   33.6405   55.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6721   33.7656   54.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9600   33.9196   54.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5502   34.0070   53.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5790   33.9011   52.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3539   33.7469   53.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7788   33.9433   51.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8448   34.0815   50.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5918   34.0589   49.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8962   33.9175   49.3542 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0141   33.8450   50.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7299   33.1029   57.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2038   31.7020   57.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3835   31.0554   59.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8754   29.7707   59.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1811   29.1036   58.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6629   27.8128   58.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9765   27.1608   57.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8008   27.7900   56.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3102   29.0732   56.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0019   29.7438   57.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5184   31.0367   56.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7434   33.8976   55.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7549   34.1863   50.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1531   34.1473   48.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9832   33.5243   58.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9353   33.6618   57.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9282   31.5620   60.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0213   29.2756   60.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7994   27.3098   59.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5745   26.1499   57.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2606   27.2762   55.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1683   29.5648   55.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3831   31.5354   55.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7  8  1  0
 24 15  1  0
  8  4  1  0
 23 18  1  0
 13  9  1  0
  3 25  1  0
 10 26  1  0
 11 27  1  0
 14 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 24 36  1  0
M  END
> <name>
MCULE-6771803668

> <smiles>
O=C(Cc1ccc2ccccc2c1)Nc1nnc(-c2ccno2)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.7743

> <delta_g>
-12.099

$$$$
MCULE-7790988050
     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   22.9687   33.1178   55.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6843   32.9014   55.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6597   32.8469   55.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3298   33.7417   51.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0467   33.2291   51.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5735   33.0138   53.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3721   33.3058   54.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6567   33.8188   53.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1323   34.0356   52.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9352   34.3721   49.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8797   33.9896   50.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0876   33.8807   50.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6601   32.7645   57.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2832   32.3353   58.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2740   30.9546   58.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5903   30.5000   59.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9488   31.1938   60.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4236   29.1112   59.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9599   28.7809   58.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6184   27.5117   58.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1541   27.3710   56.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0465   28.4935   55.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4669   28.2849   54.3380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3979   29.7718   56.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8537   29.8758   57.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7157   33.1444   56.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4045   32.9932   50.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5614   32.6102   53.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2990   34.0540   54.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1442   34.4399   52.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9974   34.7519   49.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3964   35.1543   48.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7221   33.4894   48.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4011   32.0103   57.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8985   33.7433   57.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9958   32.9706   58.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5712   32.4441   57.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7075   26.6452   58.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8708   26.3765   56.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3148   30.6516   55.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 11  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 25 15  1  0
 25 19  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 20 38  1  0
 21 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-7790988050

> <smiles>
CC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccc(Cl)cc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.67522

> <delta_g>
-15.087

$$$$
MCULE-3286220553
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.4314   30.4891   55.1460 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6943   30.9612   56.4280 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6880   29.8695   57.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8977   29.7001   58.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8530   28.5389   59.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5932   27.4467   58.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3822   27.5085   57.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4349   28.7255   56.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2410   29.0923   55.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9579   28.3764   54.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2492   31.3526   53.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5273   32.0070   53.4491 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3042   32.4607   53.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9939   33.6302   54.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0679   33.6294   50.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4533   33.5086   51.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1135   34.1198   52.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5958   34.0412   54.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4101   33.3484   54.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7211   32.7291   53.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2394   32.8122   51.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5082   32.1544   50.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1173   30.9213   59.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2752   31.5738   58.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2111   32.9113   58.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3632   33.5349   57.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5574   32.8165   57.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6028   31.4711   58.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4547   30.8410   58.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5567   26.4562   58.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1721   26.5980   56.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544   31.8178   54.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3509   30.7307   53.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5730   31.0005   53.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1430   33.8407   50.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9280   32.6866   49.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5816   34.4491   49.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0511   34.6672   52.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1227   34.5266   54.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0104   33.2877   55.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7454   31.4682   51.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228   32.9258   50.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2241   31.5904   50.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2643   33.4670   58.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3320   34.5930   57.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4658   33.3122   57.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5447   30.9089   58.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4799   29.7792   58.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 12  1  0
 12 13  1  0
 13 14  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 20 21  2  0
 21 22  1  0
 21 16  1  0
  9  1  1  0
  8  3  1  0
 29 24  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-3286220553

> <smiles>
Cc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.8161

> <delta_g>
-15.149

$$$$
MCULE-9451825864
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.1239   30.5439   55.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4262   31.0345   56.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5280   29.9462   57.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8708   29.7939   58.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9470   28.6346   59.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7036   27.5255   58.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4120   27.5691   56.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3293   28.7861   56.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0882   29.1336   55.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995   28.3930   54.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0452   31.3788   53.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1627   32.5636   54.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4196   31.6554   53.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7192   31.1968   52.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0082   33.8596   52.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9426   34.1217   53.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6373   33.8637   54.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3894   33.3418   54.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4442   33.0771   53.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   33.3393   52.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7199   33.0574   49.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4287   34.1549   50.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1002   31.0273   59.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3335   31.6114   58.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4794   30.8235   58.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6831   31.4226   58.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7275   32.7920   58.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5681   33.5660   58.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3611   32.9738   58.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7523   26.5367   58.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2443   26.6440   56.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5839   32.3386   54.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4453   30.8389   53.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7125   32.9126   54.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9270   34.5347   52.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3813   34.0718   55.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1519   33.1393   55.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0173   33.1325   51.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9552   32.1707   50.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8467   32.8461   49.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5830   33.3068   49.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4340   29.7435   58.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5981   30.8168   58.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6792   33.2628   57.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6076   34.6433   57.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4421   33.5750   58.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 12  1  0
 12 13  1  0
 13 14  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 19 20  2  0
 20 15  1  0
  9  1  1  0
  8  3  1  0
 29 24  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-9451825864

> <smiles>
COc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.71062

> <delta_g>
-13.433

$$$$
MCULE-8669771297
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.2626   30.4317   55.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5680   30.9532   56.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6096   29.8890   57.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8945   29.7737   58.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9250   28.6291   59.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6802   27.5028   58.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4183   27.5143   57.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3841   28.7139   56.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1744   29.0261   55.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9722   28.2636   54.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2032   31.2352   53.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1196   33.3841   54.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2777   32.3258   53.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4361   31.9340   53.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6215   32.6650   53.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4031   33.1950   54.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5609   33.9056   53.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3105   34.4126   54.7003 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.9575   34.1026   52.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1813   33.5811   51.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0245   32.8709   51.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2757   32.3812   50.6724 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1108   31.0171   59.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2836   31.6387   58.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2406   32.9590   58.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4089   33.5521   57.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5980   32.8197   57.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6223   31.4905   58.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4581   30.8910   58.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7014   26.5273   58.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2360   26.5773   56.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2140   31.7130   53.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3799   30.5671   53.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4316   30.9777   52.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1088   33.0538   55.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8755   34.6650   52.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4778   33.7280   50.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2980   33.5254   58.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3945   34.5970   57.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5191   33.2916   57.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5602   30.9170   58.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4665   29.8417   58.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  9  1  1  0
 21 15  1  0
  8  3  1  0
 29 24  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 25 38  1  0
 26 39  1  0
 27 40  1  0
 28 41  1  0
 29 42  1  0
M  END
> <name>
MCULE-8669771297

> <smiles>
O=C(Cn1nc2c(Oc3ccccc3)nccn2c1=O)Nc1cc(F)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.08755

> <delta_g>
-12.087

$$$$
MCULE-5809987742
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.0103   31.3151   57.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3646   31.0035   56.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9063   29.8061   56.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1121   28.9063   56.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7086   27.7221   56.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0456   27.3233   57.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7463   28.0664   58.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1667   29.2996   58.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8741   30.2661   58.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2923   30.2338   59.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6407   32.5940   58.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2562   33.0068   55.8637 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7329   32.9324   57.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9116   32.9877   57.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9462   33.9949   50.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2476   33.7675   52.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9203   33.9728   53.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2836   33.7302   54.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9688   33.2681   54.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2988   33.0502   53.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9341   33.2914   52.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8931   29.5219   54.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0494   28.8194   53.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1244   27.4253   53.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2641   26.7094   53.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3323   27.3870   52.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2520   28.7823   52.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1037   29.5189   53.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0176   31.0151   53.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164   26.3261   58.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9746   27.6875   59.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0908   32.5656   59.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8641   33.3695   58.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2446   32.8498   55.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9767   34.3303   51.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9652   33.0565   50.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4092   34.7646   50.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9611   34.3288   53.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8242   33.9053   55.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2612   32.6852   53.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3969   33.1053   51.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8555   26.8979   54.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3192   25.6113   53.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6573   26.8208   51.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5134   29.3060   51.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9983   31.3500   54.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8923   31.4481   52.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0990   31.3449   52.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 12  1  0
 12 13  1  0
 13 14  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  9  1  1  0
  8  3  1  0
 28 23  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-5809987742

> <smiles>
Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nccn3c2=O)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58998

> <delta_g>
-8.878

$$$$
MCULE-1649505822
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9928   29.4730   58.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9366   28.3006   59.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4825   27.2383   58.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0865   27.3240   56.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1341   28.5379   56.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7632   28.9088   55.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3052   28.2056   54.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0104   30.2908   55.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5328   30.7409   56.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5641   29.6662   57.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4372   30.5312   59.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9794   33.3290   58.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3336   32.7021   58.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   33.4678   58.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6919   32.8717   58.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8551   31.5004   58.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7684   30.7214   58.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   31.3359   58.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7081   31.1626   53.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9571   31.6132   53.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0098   31.5198   51.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8960   32.2296   54.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1433   32.7635   53.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5770   32.8923   52.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8360   33.4327   52.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6598   33.8404   53.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   34.3573   52.7985 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2502   33.7165   54.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9928   33.1766   54.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4423   26.2506   58.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7321   26.4346   56.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7407   33.4395   59.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9794   34.3187   58.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2248   32.6886   58.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3193   34.5472   58.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5545   33.4873   57.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8412   31.0356   58.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8825   29.6368   58.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0500   30.6242   53.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2243   32.0634   54.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6508   32.3070   55.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9244   32.5668   51.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1719   33.5342   50.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9099   34.0406   55.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6656   33.0745   55.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  8  9  1  0
  9 10  2  0
 18 13  1  0
 10  1  1  0
 10  5  1  0
 29 23  1  0
  3 30  1  0
  4 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
 29 45  1  0
M  END
> <name>
MCULE-1649505822

> <smiles>
Cc1ccccc1Oc1nccn2c(=O)n(CC(=O)Nc3ccc(F)cc3)nc12

> <IC50[nM]>


> <minimizedAffinity>
-10.7247

> <delta_g>
-12.053

$$$$
MCULE-8299962870
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.3279   30.9197   55.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6353   31.1461   56.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6963   29.9399   57.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9895   29.4595   58.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9998   28.2107   59.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7213   27.2972   58.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4450   27.6228   56.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4384   28.9398   56.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1788   29.5432   55.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8812   29.0119   54.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1060   31.9801   54.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3040   32.9466   54.2215 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2953   32.1836   53.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3464   31.5950   52.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2746   33.9531   50.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0467   33.7971   51.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0739   34.0693   52.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8461   33.9532   54.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5871   33.5741   54.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5432   33.3103   53.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7792   33.4304   52.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2820   30.8114   59.8086 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809   31.5311   58.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8245   30.7718   58.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9117   31.3476   58.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8624   32.6848   57.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7285   33.4487   57.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6406   32.8743   58.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7263   26.2298   58.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2288   26.8429   56.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9250   32.9181   55.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2409   31.6928   53.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1223   33.2948   55.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1715   34.5670   50.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170   32.9622   49.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4024   34.4445   49.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0644   34.3759   52.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6585   34.1603   54.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4137   33.4818   55.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9628   33.2355   51.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8675   29.7173   59.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8076   30.7457   57.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7182   33.1372   57.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6907   34.5046   57.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7487   33.4805   58.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 12  1  0
 12 13  1  0
 13 14  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 20 21  2  0
 21 16  1  0
  9  1  1  0
  8  3  1  0
 28 23  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-8299962870

> <smiles>
Cc1cccc(NC(=O)Cn2nc3c(Sc4ccccc4)nccn3c2=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.60116

> <delta_g>
-17.356

$$$$
MCULE-6640856749
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.8934   29.0225   58.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7553   27.6641   58.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3418   27.1925   57.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1907   28.2921   56.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5318   29.4430   57.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7326   28.1677   54.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225   28.8950   53.9721 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4956   28.4314   52.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6444   27.4693   53.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7558   27.2697   54.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7665   26.8229   52.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1069   27.6059   51.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2569   27.0221   50.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0562   25.6447   50.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7057   24.8669   51.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122   23.5416   51.4342 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5541   25.4379   52.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3511   29.8657   59.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7660   31.4260   58.1312 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6776   31.2833   58.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9630   32.2264   59.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2907   32.7362   57.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7802   33.9718   53.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5158   33.5388   54.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3245   33.4243   53.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1390   33.0669   54.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1316   32.8289   55.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3122   32.9408   56.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4985   33.3087   55.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9633   27.0453   59.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5161   30.4751   56.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2621   28.6948   51.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7488   27.6491   49.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   25.1762   49.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0577   24.8018   53.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2569   29.4153   59.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5285   29.9293   60.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2114   30.5884   57.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3145   32.8230   58.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6454   33.5012   58.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5349   34.2303   54.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1574   33.1516   52.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5754   34.8510   52.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3232   33.6175   52.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2084   32.9726   53.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1926   32.5514   56.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4266   33.4179   56.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 10  2  0
  4  5  2  0
 28 29  2  0
 29 24  1  0
  5  1  1  0
 10  6  1  0
 17 11  1  0
  2 30  1  0
  5 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-6640856749

> <smiles>
Cc1cccc(CNC(=O)Cn2cnc(-c3noc(-c4cccc(F)c4)n3)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.58763

> <delta_g>
-10.572

$$$$
MCULE-2193106705
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.6485   33.1407   55.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3905   32.6833   55.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3812   32.5806   57.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5508   32.9843   57.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3421   33.3229   56.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3706   33.5814   51.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6853   34.0473   51.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3394   34.2134   53.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6766   33.9148   54.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3532   33.4493   54.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7099   33.2865   52.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5763   34.0638   49.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8485   33.4606   50.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2728   32.1687   58.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559   30.7958   58.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0109   30.6512   59.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9926   29.6861   58.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0616   28.3668   58.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   27.3831   57.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1108   28.1749   56.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5901   27.7084   55.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4740   28.6015   54.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8757   29.9336   54.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3949   30.3935   55.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5025   29.5089   56.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5698   32.4483   55.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2091   34.2852   50.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3765   34.5793   53.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1978   34.0459   55.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6724   32.9220   52.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3605   34.7137   49.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0389   33.2806   48.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8926   34.6637   48.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2022   32.9065   58.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3600   32.1215   57.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1101   28.0457   58.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6301   28.4096   59.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8638   26.4647   57.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3429   27.0341   58.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2772   26.6595   55.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0656   28.2596   53.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7826   30.6294   53.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7120   31.4408   55.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3  4  2  0
  4  5  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 25 17  1  0
 25 20  1  0
  2 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END
> <name>
MCULE-2193106705

> <smiles>
COc1cccc(-c2cc(CC(=O)N3CCc4ccccc43)no2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.15848

> <delta_g>
-14.001

$$$$
MCULE-7894726652
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.7453   32.9953   57.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0321   33.2178   56.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1780   33.0203   54.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9392   33.3618   53.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1755   33.7417   54.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2381   33.6513   55.7193 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7142   33.3977   52.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8328   32.4826   51.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114   32.5095   50.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2813   33.4591   49.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1391   34.3536   50.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3761   34.3502   51.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6992   35.2070   49.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0920   34.7465   48.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1920   33.6349   48.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5865   33.9007   58.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2517   32.9168   57.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7175   31.6533   57.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2863   31.4607   57.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9200   30.0152   57.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1861   29.1162   58.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7630   29.5467   59.7469 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8626   27.7640   58.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2643   27.2859   57.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964   28.1671   56.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3266   29.5156   56.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0667   30.3414   55.4003 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1617   33.8286   58.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2051   32.0457   57.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1350   32.6708   55.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3103   31.7338   52.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9258   31.7961   49.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0674   35.0766   52.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5282   35.5799   47.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9048   34.3987   47.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3385   30.8474   57.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9193   31.8454   58.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8258   32.0017   56.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0791   27.0762   59.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0055   26.2208   57.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260   27.7999   55.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  4  5  1  0
  5  6  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  6  2  2  0
 26 20  1  0
 12  7  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-7894726652

> <smiles>
O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)NCc1c(F)cccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.62556

> <delta_g>
-15.707

$$$$
MCULE-4440042356
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   21.8602   34.0502   58.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5875   33.0345   57.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4955   32.4261   56.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2001   32.4232   57.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1916   31.0921   58.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5866   30.7853   59.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5124   29.4952   59.8814 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0435   28.9440   58.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7852   27.6014   58.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3130   27.2841   57.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0993   28.2843   56.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3486   29.6305   56.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8231   29.9260   57.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8756   32.8717   56.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1911   33.2388   55.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5137   32.9814   54.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2951   33.5637   53.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4009   34.1615   53.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3340   33.9425   55.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9271   33.5208   52.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0027   32.5815   51.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6595   32.5505   50.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2350   33.4579   49.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1537   34.3974   49.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4983   34.4287   51.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1914   31.6381   56.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5404   33.0686   58.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   32.3432   56.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9245   31.5271   60.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9507   26.8114   59.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1081   26.2349   56.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277   28.0093   55.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1793   30.4212   55.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0128   33.7469   57.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5456   32.0669   57.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5439   31.8630   52.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9342   31.8089   49.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9641   33.4324   48.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6077   35.1144   49.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2246   35.1724   51.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 18  2  0
 18 19  1  0
 13  5  1  0
 19 15  1  0
 13  8  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END
> <name>
MCULE-4440042356

> <smiles>
O=C(Cn1cnc2ccccc21)NCc1nc(-c2ccccc2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.57037

> <delta_g>
-15.116

$$$$
MCULE-2650288866
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.4089   32.9380   56.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9028   32.6370   57.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0837   32.4982   57.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4586   33.5213   52.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0923   33.2159   52.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4413   33.0288   53.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1393   33.1443   55.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4996   33.4459   55.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1510   33.6328   53.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8298   34.3348   47.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8452   34.0585   49.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9824   33.8690   50.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5352   33.6442   51.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1693   33.7228   51.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6999   33.9769   50.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8110   32.4416   58.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5605   30.9992   58.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8651   30.4618   60.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5254   29.1203   59.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0366   28.8645   58.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5988   27.6316   58.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1437   27.6065   56.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1375   28.7635   56.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5849   29.9906   56.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0404   30.0310   57.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3852   33.0206   56.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5244   33.1220   51.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3680   32.7881   53.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0657   33.5379   56.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2248   33.8712   53.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7693   35.4206   47.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7511   33.9450   47.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9576   33.8450   47.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1206   32.9169   59.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8844   32.8996   58.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6099   26.7288   58.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7843   26.6598   56.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   28.7103   55.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5792   30.8975   56.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7  8  1  0
  8  9  2  0
 14 15  2  0
 15 11  1  0
  9  4  1  0
 25 17  1  0
 25 20  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END
> <name>
MCULE-2650288866

> <smiles>
Cc1noc(-c2ccc(NC(=O)Cc3noc4ccccc34)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.71498

> <delta_g>
-13.323

$$$$
MCULE-1722529624
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.7501   31.6016   59.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8371   32.3269   59.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8753   32.0965   58.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7799   31.4326   57.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2993   32.8372   57.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9785   33.3762   58.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5309   33.0891   55.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5869   32.9524   55.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1536   33.2982   53.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6438   33.3330   52.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5050   33.7458   51.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333   34.1134   51.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3511   34.0819   53.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4965   33.6693   54.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6900   33.5327   55.4720 N   0  0  0  0  0  2  0  0  0  0  0  0
   20.7288   30.0862   59.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9632   27.9946   56.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3524   27.2953   57.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9211   27.9744   58.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1154   29.3609   58.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7238   30.0587   57.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1591   29.3768   56.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4052   27.4582   55.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3411   27.7599   52.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4251   28.2289   53.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5211   30.7646   58.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4187   30.7360   57.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2719   33.2090   57.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0794   34.2598   58.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1722   33.7598   57.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6034   33.0461   52.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1339   33.7834   50.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4806   34.4331   50.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3923   34.3709   53.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1504   29.8345   60.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7771   29.7589   59.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2120   26.2054   57.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2188   27.4130   59.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8610   31.1489   57.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8651   29.9355   55.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4810   27.3878   53.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0219   28.6004   52.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7352   26.9518   52.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4064   28.1181   53.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2426   29.2837   54.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 23  1  0
 23 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5  6  1  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  6  3  1  0
 15  7  1  0
 14  9  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-1722529624

> <smiles>
CCOc1ccc(CC(=O)N2CC(c3nc4ccccc4[n-]3)C2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.79546

> <delta_g>
-10.27

$$$$
MCULE-2423708696
     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   18.6844   29.3234   53.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7148   28.1591   53.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7858   28.4455   52.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1204   29.6923   52.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0322   30.7827   52.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9798   30.7038   53.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8698   28.9457   58.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4278   27.8282   57.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0470   27.9339   56.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1009   29.1576   55.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5434   30.2754   56.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9236   30.1694   57.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6808   30.2355   60.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2674   28.9769   59.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9514   29.2700   53.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7360   30.4844   52.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2295   30.9199   51.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9638   30.3870   50.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1131   32.1412   51.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9921   32.7753   53.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3102   33.2402   53.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7612   33.2869   55.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0314   32.8951   56.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0113   33.7555   55.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3953   34.0355   53.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3829   33.7275   53.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6418   33.9789   51.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3186   27.2741   53.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0710   28.0083   54.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3756   28.4771   51.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0298   27.6481   52.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6191   30.7573   51.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4601   31.7198   52.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7560   31.4729   53.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   30.8575   54.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3759   26.8530   58.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6973   27.0354   55.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5910   31.2572   55.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2688   31.0635   58.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6699   30.2024   61.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6995   30.4587   59.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9929   31.0192   59.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6161   28.4872   53.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5549   29.0836   52.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9313   31.0406   53.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1592   31.8448   51.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7911   32.8811   51.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3107   33.6366   53.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6054   32.0126   53.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6084   33.2049   57.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0472   33.3861   56.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8968   31.8035   56.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4276   34.7419   51.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9712   33.0468   51.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7198   34.3355   51.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  1  1  0
 26 21  2  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
M  END
> <name>
MCULE-2423708696

> <smiles>
COc1ccc(C2(CNC(=O)CCc3c(C)noc3C)CCOCC2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.5114

> <delta_g>
-20.797

$$$$
MCULE-2200426770
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   17.4597   28.5299   53.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7507   29.0209   53.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6629   28.7845   53.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8720   25.7627   50.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0075   27.1099   50.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5300   28.0467   51.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289   27.6560   52.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7950   26.3116   53.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742   25.3767   52.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4536   23.2127   47.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3060   23.6710   48.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2043   22.8554   49.1435 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179   23.5221   50.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503   24.8139   50.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3630   24.9444   49.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917   25.9083   48.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9905   29.9879   54.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3160   29.3479   56.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1527   27.9556   56.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4626   27.3045   57.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9394   28.0334   58.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1079   29.4231   58.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5887   30.1389   59.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7634   31.5200   59.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4562   32.2037   58.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9757   31.5066   57.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7927   30.1045   57.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8086   28.8405   54.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6993   27.4411   49.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6254   29.1003   51.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022   25.9839   54.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795   24.3238   52.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5619   22.7333   47.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469   24.0676   46.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9976   22.4854   46.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8312   30.6416   54.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0398   30.5214   55.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   27.3761   55.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3313   26.2155   57.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1877   27.5120   59.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8310   29.6008   60.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1431   32.0660   60.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910   33.2942   58.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7335   32.0625   56.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  2  0
 14 15  1  0
 15 16  2  0
 15 11  1  0
  9  4  1  0
 27 18  1  0
 27 22  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-2200426770

> <smiles>
Cn1nnn(-c2ccc(NC(=O)Cc3cccc4ccccc34)cc2)c1=O

> <IC50[nM]>


> <minimizedAffinity>
-10.67579

> <delta_g>
-18.302

$$$$
MCULE-3412968263
     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   18.8558   30.1127   55.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2996   31.2315   55.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8507   31.1118   56.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9440   29.8967   57.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4636   28.7836   56.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9078   28.8945   55.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5943   29.7910   59.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7462   31.1337   59.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2890   32.1886   58.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3118   32.4004   57.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5357   27.3925   57.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0158   27.3673   58.8676 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3171   26.7770   57.6503 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3378   26.5459   56.8808 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2254   30.2463   53.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5059   29.0003   52.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3630   27.3775   50.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0645   27.1717   52.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5217   27.9498   53.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1284   26.0503   52.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8457   25.1609   51.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2778   23.8662   51.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8067   23.3339   49.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0342   24.2400   49.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8792   25.7218   50.0944 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9805   29.1298   59.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6082   29.3955   58.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7641   31.4567   60.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4516   31.0134   60.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4238   33.1359   59.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2548   31.8495   58.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4311   32.9367   58.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8401   32.9743   56.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6431   31.1268   53.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1380   30.3630   53.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4978   28.6110   53.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4595   29.2934   51.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1569   27.7822   54.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5987   25.4602   53.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1840   26.4827   52.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9135   23.3095   51.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0333   22.3190   49.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5711   24.0347   48.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 19  1  0
 19 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  5  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 25 21  1  0
  6  1  1  0
 10  3  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END
> <name>
MCULE-3412968263

> <smiles>
O=C(Cc1cccs1)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.1319

> <delta_g>
-11.595

$$$$
MCULE-9340754944
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.3015   29.5768   53.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8030   28.7350   52.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3782   29.0926   51.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7684   27.4547   53.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2799   27.4332   54.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6092   28.6971   54.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1398   28.7916   56.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2450   27.6290   57.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7394   27.6867   58.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1190   28.9171   58.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0193   30.0538   58.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5366   30.0259   56.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4383   31.1642   58.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302   30.5907   60.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6167   29.1659   60.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8267   31.3913   54.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5131   31.0070   53.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6041   31.8130   53.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2163   32.7884   53.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5508   33.0499   54.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7263   33.8140   51.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9412   33.9972   53.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9130   33.7427   54.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6593   33.2989   53.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4466   33.1207   52.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4753   33.3760   51.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2160   33.7523   49.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6402   34.0261   50.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5375   29.8003   51.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2194   29.5585   50.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0626   28.1843   50.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9311   26.6593   56.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8214   26.7808   58.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4647   30.9488   56.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9003   30.7914   60.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2016   31.0539   60.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5447   30.6733   54.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4365   33.3934   54.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3351   33.0605   52.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8096   32.1737   55.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4403   33.9476   55.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9217   34.3427   53.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0913   33.8928   55.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4662   32.7784   51.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2979   33.2303   50.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   33.1559   49.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0268   34.6992   49.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0010   33.1900   49.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 20 19  1  0
 19 16  1  0
 16 17  1  0
 17 18  2  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6  1  2  0
 12  7  1  0
 15 10  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-9340754944

> <smiles>
COc1ccc(CCNC(=O)c2c(C)noc2-c2ccc3c(c2)OCO3)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58122

> <delta_g>
-14.306

$$$$
MCULE-5295671244
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.7624   28.5863   53.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7314   27.9756   52.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4695   28.0610   51.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8975   27.2653   53.3495 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3465   27.4281   54.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4565   28.2218   54.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0274   28.4383   55.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2429   27.3580   56.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7817   27.5590   58.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0928   28.8476   58.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8856   29.9081   57.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3566   29.7389   56.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2571   31.0940   58.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7267   30.6554   59.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6195   29.2301   59.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5970   30.7912   53.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8555   29.4413   52.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9233   29.0010   52.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5973   31.7869   52.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0649   32.6096   53.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3471   33.8747   52.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0945   34.1247   53.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5445   33.8751   54.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2442   33.3835   54.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4753   33.1384   53.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   33.3790   52.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7998   33.8521   50.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7615   34.0723   51.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4359   28.3980   50.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1676   28.7781   50.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6107   27.0703   50.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9819   26.3384   56.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503   26.7152   58.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1959   30.6023   55.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7835   30.9428   59.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0893   31.1357   60.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6647   31.1043   53.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1694   32.4731   51.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4750   31.2491   52.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0150   31.9714   54.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4006   33.4837   53.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1180   34.5188   53.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1398   34.0672   55.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8207   33.1874   55.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4567   33.1743   51.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8237   33.6286   50.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7155   34.7542   49.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1164   33.0032   49.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 20 19  1  0
 19 16  1  0
 16 17  1  0
 17 18  2  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 25 26  2  0
 26 21  1  0
  6  1  2  0
 12  7  1  0
 15 10  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-5295671244

> <smiles>
COc1cccc(CCNC(=O)c2c(C)noc2-c2ccc3c(c2)OCO3)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.64203

> <delta_g>
-14.488

$$$$
MCULE-5888080121
     RDKit          3D

 34 36  0  0  0  0  0  0  0  0999 V2000
   22.8011   32.9478   55.7758 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5857   32.3961   56.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5291   32.2764   57.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7722   32.7873   57.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5653   33.1450   56.8801 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7215   34.2570   50.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2348   33.8922   51.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9429   33.3883   52.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4777   33.0751   53.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2965   33.2731   54.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5865   33.7891   54.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0467   34.1009   53.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4147   31.7013   58.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6586   32.4174   58.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0603   30.2622   58.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5388   29.9422   56.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1817   28.6368   56.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3375   27.6527   57.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8370   27.9846   58.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2129   29.2917   59.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6302   29.5302   60.2443 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.7981   32.1020   55.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0615   32.8825   58.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5990   34.9147   50.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0000   33.3433   49.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9226   34.7806   49.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2879   33.2373   51.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4629   32.6707   53.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2391   33.9496   55.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0576   34.5145   52.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144   30.7351   56.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7821   28.3884   55.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0694   26.6110   57.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9423   27.1791   59.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  3  4  1  0
  4  5  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  1  1  0
 20 15  1  0
  2 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
M  CHG  1  21  -1
M  END
> <name>
MCULE-5888080121

> <smiles>
Cc1ccc(-n2cc(C(=O)c3ccccc3[O-])cn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.31677

> <delta_g>
-11.724

$$$$
MCULE-4664212883
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.5975   33.4959   54.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6274   33.2027   53.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8935   33.3716   52.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1420   33.8356   51.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1122   34.1252   52.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8430   33.9567   54.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4141   34.0081   50.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4950   34.3062   49.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2415   34.3631   48.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5478   34.1083   48.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6573   33.8910   49.9860 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6768   34.0686   47.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6294   33.1908   46.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6965   33.1711   45.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7964   33.9788   46.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7530   34.8344   47.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7170   34.9008   47.9928 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2020   33.2817   55.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8897   32.7668   56.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8978   31.7028   57.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4070   31.7812   59.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5397   31.4867   57.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1003   30.1553   57.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3263   29.1987   58.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9131   27.8832   58.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2807   27.5474   57.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0892   28.5479   56.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4842   29.8295   56.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6414   32.8343   54.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1129   33.1373   51.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1006   34.4905   52.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6198   34.1898   54.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4100   34.4596   49.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8692   34.5718   47.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6873   32.4695   45.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6557   33.9426   45.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6116   35.5007   47.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5070   32.3148   55.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2467   33.5983   56.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5622   32.0351   58.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2538   30.7553   56.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7894   30.9325   59.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9849   32.6849   59.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3472   31.9470   59.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8290   29.4834   59.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0862   27.1213   59.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9423   26.5185   57.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5844   28.2850   55.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 20  1  0
 20 19  1  0
 19 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  1  0
  4  5  1  0
  5  6  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6  1  1  0
 28 23  1  0
 11  7  2  0
 17 12  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-4664212883

> <smiles>
CN(CCOc1ccc(-c2ccn(-c3ncccn3)n2)cc1)c1ccccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.26076

> <delta_g>
-15.35

$$$$
MCULE-4132315964
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   17.2936   28.8662   52.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773   28.5860   53.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9185   27.2944   54.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1149   26.7429   53.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6999   25.4125   52.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8679   25.0881   51.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4576   26.0700   50.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8658   27.4021   51.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7004   27.7048   52.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2923   30.1324   51.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0074   30.2324   52.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653   30.8522   52.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7147   31.9214   51.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7192   29.6136   54.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1344   29.1504   56.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0140   27.7795   56.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4058   27.2784   57.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9217   28.1397   58.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0393   29.5142   58.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5507   30.3656   59.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6635   31.7373   59.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2614   32.2757   57.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7554   31.4412   56.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6359   30.0438   56.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0226   24.6377   53.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5341   24.0489   51.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8007   25.7920   50.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5449   28.1777   50.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5204   29.9409   50.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0491   30.7769   52.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2147   29.3336   53.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0790   30.6646   52.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6267   29.8936   54.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0274   30.4563   54.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6042   27.0952   55.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3083   26.2042   57.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2418   27.7367   59.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8671   29.9422   60.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0691   32.3898   59.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3409   33.3588   57.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4409   31.8838   55.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 12 10  1  0
 10  1  1  0
  1  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
 24 15  1  0
  9  4  1  0
 24 19  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END
> <name>
MCULE-4132315964

> <smiles>
NC(=O)Cn1c(Cc2cccc3ccccc23)nc2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.83239

> <delta_g>
-8.252

$$$$
MCULE-2357602803
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.2475   32.7435   53.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5276   33.5431   53.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9596   31.4039   53.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0831   33.8035   49.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9124   33.7084   50.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7034   33.2563   51.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5454   33.1763   52.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6328   33.5047   53.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9962   33.5022   55.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2233   33.0464   56.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2359   33.9774   55.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7229   34.2485   53.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7763   33.9499   52.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9670   34.0844   51.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7246   30.8476   53.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0805   31.7349   54.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5364   31.3899   56.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0188   32.2935   57.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3524   31.6036   58.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0603   30.2300   57.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1867   29.0707   58.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7956   27.8463   58.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9142   26.7383   58.9720 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2877   27.7451   56.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1525   28.8822   56.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5462   30.1175   56.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6286   30.7874   52.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0230   34.3272   49.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1127   32.7919   48.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2385   34.3611   48.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8825   32.9656   50.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7432   33.3530   57.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2203   33.4976   56.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1328   31.9503   56.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0134   30.7219   52.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9718   29.8872   54.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3405   32.7838   54.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9918   31.5830   54.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1210   33.3777   56.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7705   32.0374   59.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868   29.1298   59.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9893   26.7621   56.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7512   28.8130   55.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 26 17  1  0
 13  8  1  0
 26 20  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-2357602803

> <smiles>
Cc1cc(C(=O)NCCn2ccc3cc(F)ccc32)c2c(C)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.04739

> <delta_g>
-13.738

$$$$
MCULE-5639081193
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   24.5183   33.6269   54.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4335   34.3843   54.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7965   32.9093   55.4027 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5749   33.2748   46.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9866   33.4372   48.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0810   33.0576   49.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4353   33.1947   50.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5450   32.8155   51.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8688   32.9434   52.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1100   33.4683   53.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0174   33.8374   52.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6979   33.7140   50.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5909   34.0910   49.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2329   33.9502   48.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2453   34.3738   47.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9682   33.1675   56.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7932   32.6462   57.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   31.4585   58.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3583   31.6115   58.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7997   32.8185   58.5063 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7609   33.5133   57.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6690   30.5116   59.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134   29.5921   58.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6998   30.1010   57.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1857   29.2500   56.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0774   27.8832   56.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4801   27.3655   57.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9941   28.2141   58.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1325   32.1869   55.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5525   32.8715   46.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6054   34.2523   46.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2646   32.5814   46.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5640   32.4057   51.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1512   32.6329   53.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0031   34.2330   52.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1444   34.7500   47.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5140   33.5126   46.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8207   35.1697   46.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8798   32.6655   57.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0569   34.2510   56.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3817   29.9692   60.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8712   30.8986   60.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7816   31.1792   56.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8656   29.6587   55.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6742   27.2132   55.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3928   26.2868   57.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3082   27.7998   59.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 20  2  0
 20 21  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  5  1  0
 12  7  1  0
 21 17  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-5639081193

> <smiles>
Cc1nc2ccc(C(=O)NCc3nc(Cc4ccccc4)no3)cc2nc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.45587

> <delta_g>
-14.167

$$$$
MCULE-5197430175
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   21.0444   32.8033   53.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4629   33.0891   53.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3589   33.2482   54.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5435   33.6209   54.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   33.6698   52.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3408   33.9874   51.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8842   33.9530   50.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5576   33.6124   50.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6273   33.2973   51.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1279   33.3454   52.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0610   33.0976   55.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1086   32.8127   56.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8665   32.6617   58.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5701   32.7847   58.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5168   33.0462   57.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7595   33.1918   56.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6669   31.5540   52.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7745   29.3489   53.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5840   28.7434   52.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6999   30.7257   53.4082 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7602   28.6370   54.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8182   28.7333   58.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8420   29.9021   57.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4950   29.8798   56.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1216   28.6780   55.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908   27.5077   56.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4392   27.5346   57.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5418   30.2129   60.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   28.8980   59.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4922   33.6630   53.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7847   32.6209   54.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3808   34.2528   51.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5643   34.1920   49.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2350   33.5976   49.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1335   32.7068   56.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6989   32.4459   58.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3783   32.6756   59.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4918   33.1383   58.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9202   33.3821   55.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5758   30.9612   52.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2083   31.8830   51.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9434   31.1753   53.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6980   27.5855   53.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7981   29.1570   54.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1376   30.8520   58.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5154   30.8101   55.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7894   26.5577   56.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4140   26.6074   58.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5564   30.2662   61.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5398   30.4582   59.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8069   30.9312   59.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 21 18  1  0
 18 19  2  0
 18 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 10  2  1  0
 16 11  1  0
 10  5  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-5197430175

> <smiles>
COc1ccc(CC(=O)NCCn2c(-c3ccccc3)nc3cccnc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.75241

> <delta_g>
-15.367

$$$$
MCULE-1673392575
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.9018   32.7179   53.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3139   33.0422   53.9288 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1040   33.1612   55.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3173   33.5813   54.7307 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3239   33.6868   53.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3318   34.0648   52.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0105   34.0657   51.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7279   33.6941   50.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7211   33.3169   51.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0875   33.3444   52.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6668   32.8999   56.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4349   33.3685   56.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0381   33.1049   58.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8641   32.3628   59.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0819   31.8749   58.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4784   32.1372   57.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6330   31.5354   52.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5381   28.7259   52.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5990   29.3076   53.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5241   30.6886   53.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3969   28.5965   53.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6846   27.7114   54.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1240   28.2477   56.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3895   27.3076   57.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8457   27.7157   58.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0439   29.0677   58.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4821   29.4659   59.8532 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7988   30.0136   57.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401   29.6038   56.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3539   33.5962   53.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5653   32.4378   54.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3341   34.3491   52.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7615   34.3564   50.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5124   33.7079   49.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7764   33.9474   56.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0734   33.4831   58.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5548   32.1623   60.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7306   31.2833   59.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4357   31.7416   56.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5418   30.9173   52.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3584   31.9587   51.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6644   31.1269   53.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7138   29.3701   54.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9726   27.9667   53.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2371   26.2372   56.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0461   26.9737   59.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9651   31.0814   57.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1494   30.3495   55.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 29 23  1  0
 10  2  1  0
 16 11  1  0
 10  5  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-1673392575

> <smiles>
O=C(COc1ccc(F)cc1)NCCn1c(-c2ccccc2)nc2cccnc21

> <IC50[nM]>


> <minimizedAffinity>
-10.69482

> <delta_g>
-12.292

$$$$
MCULE-3557246253
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   18.7473   29.2506   54.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0045   30.6016   54.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5649   30.9803   56.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6629   29.8940   56.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1588   29.7920   58.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1372   28.5379   58.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6386   27.4223   58.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1464   27.5325   56.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1558   28.7860   56.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3121   25.6887   52.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0820   26.9271   52.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5078   27.8026   51.8360 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1758   28.7735   52.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1134   28.4259   53.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4251   27.2485   54.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9789   32.3398   56.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4737   32.5585   56.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2323   32.3482   57.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9043   33.0689   55.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2872   33.4076   54.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5849   33.3960   53.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6938   32.8058   52.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9870   32.7821   51.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1749   33.3409   50.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0723   33.9206   51.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7735   33.9408   52.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6552   34.4918   53.7284 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7974   31.2586   54.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5529   30.6740   58.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5202   28.4314   59.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6313   26.4450   58.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7536   26.6456   56.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463   25.2611   53.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3945   25.9139   51.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9200   24.9655   51.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4659   33.0301   55.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7116   32.5235   57.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   33.2150   54.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4899   34.4119   55.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9264   32.6608   55.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7577   32.3585   52.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2793   32.3216   50.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4028   33.3241   49.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0120   34.3600   51.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 14 15  1  0
 15 11  1  0
  9  1  1  0
 26 21  1  0
  9  4  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-3557246253

> <smiles>
Cc1nnc(-c2cn(CC(=O)NCc3ccccc3F)c3ccccc23)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.64564

> <delta_g>
-12.948

$$$$
MCULE-2257896386
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   24.1755   33.8066   52.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0660   34.0740   53.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6785   33.8965   54.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3759   33.4526   54.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7291   33.1927   55.9204 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5239   32.8158   55.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3273   32.8008   54.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5245   33.2140   53.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8616   33.3761   52.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7421   33.8235   50.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5769   33.9933   50.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5868   34.3919   49.7930 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8978   34.7673   48.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7579   34.3699   47.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4966   35.0926   47.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3883   36.3716   47.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4756   36.2985   45.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1349   35.9005   46.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0539   35.0410   47.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3349   34.2235   47.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3728   32.4001   56.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6205   31.2402   55.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   30.0116   56.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1684   30.0646   57.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1960   28.9220   58.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6906   27.7170   58.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1581   27.6529   56.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293   28.7941   56.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0827   34.4280   52.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3793   34.1007   55.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1453   33.1799   51.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6100   34.4243   50.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0449   35.8563   48.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8127   34.2402   48.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0705   34.5913   46.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5628   33.2974   47.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9868   37.1346   47.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3974   36.6191   46.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4447   37.2919   45.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8952   35.5357   45.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8742   35.6590   48.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2322   34.3309   47.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1784   33.5348   48.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5506   33.6709   46.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7411   32.0837   57.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6855   33.2527   56.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5783   31.5448   55.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227   30.9917   54.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5716   31.0125   58.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6172   28.9725   59.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7120   26.8172   58.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7600   26.7017   56.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7109   28.7375   55.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 20 15  1  0
  9  1  1  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END
> <name>
MCULE-2257896386

> <smiles>
O=C(NCCN1CCOCC1)c1ccc2nc(CCc3ccccc3)oc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.18098

> <delta_g>
-17.375

$$$$
MCULE-5482084861
     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   24.2539   33.8665   52.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1825   34.2071   53.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8961   33.9740   54.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6783   33.3985   54.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7362   33.0524   53.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0328   33.2889   52.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8280   35.0155   47.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2757   34.6194   48.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5965   34.5244   49.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5569   34.1102   50.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7778   33.9590   50.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5913   34.2960   48.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4861   32.4669   54.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7809   32.5152   55.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1331   33.0787   56.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4769   31.7284   55.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4984   30.4537   56.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0011   29.2567   55.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0213   28.0834   56.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5417   28.1044   57.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5595   26.9766   58.3046 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0460   29.2769   58.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0283   30.4518   57.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1434   34.6611   52.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6320   34.2443   55.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4611   33.2172   55.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2957   33.0171   51.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0067   35.7422   47.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6665   35.4728   46.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4763   34.1275   46.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0445   31.9403   53.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6730   32.3717   55.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3178   31.4333   54.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5939   29.2434   54.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6275   27.1471   55.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4567   29.2791   59.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4315   31.3815   57.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  5  6  2  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  6  1  1  0
 23 17  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
 13 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 23 37  1  0
M  END
> <name>
MCULE-5482084861

> <smiles>
Cc1nc(-c2cccc(NC(=O)Cc3ccc(F)cc3)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.20595

> <delta_g>
-14.032

$$$$
MCULE-1166639900
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   20.9189   32.9119   58.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5004   31.6292   58.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7726   30.9189   59.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4407   29.6293   59.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8247   28.9782   58.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5545   27.7853   58.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6083   29.8062   57.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9714   31.1506   57.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9978   29.3660   55.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9208   27.9949   55.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3438   27.5271   54.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8122   28.4185   53.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2047   27.8875   52.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8727   29.7965   53.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3188   30.8072   52.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4617   30.2486   54.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3325   33.0992   58.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6180   33.5967   55.9651 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0844   32.8214   57.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9838   31.9877   56.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2460   33.7255   52.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9019   33.3787   52.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3363   33.3293   53.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1047   33.6276   54.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4501   33.9763   54.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0200   34.0256   53.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8473   33.8174   49.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8005   33.7638   50.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0168   33.7484   50.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2203   31.4116   60.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6278   29.0285   60.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3256   27.2687   56.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3081   26.4456   54.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3977   27.1821   52.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7949   28.7221   51.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9770   27.3697   51.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8632   31.6385   53.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1319   31.1924   52.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5566   30.3291   52.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5014   31.3299   55.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7227   32.4209   59.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4983   34.1590   58.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8257   34.2208   56.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2824   33.1422   51.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2782   33.0532   53.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0681   34.2149   55.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0783   34.3009   53.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8144   33.8755   49.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0661   34.7047   48.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9653   32.9112   48.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  2  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  7  8  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  8  2  2  0
 16  9  1  0
  3 30  1  0
  4 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-1166639900

> <smiles>
CC(=O)c1ccc(NC(=O)COc2ccc(=O)n(-c3ccc(C)c(C)c3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.75368

> <delta_g>
-14.683

$$$$
MCULE-4991587224
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.6918   32.5725   52.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7462   32.5052   51.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8121   33.0467   50.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8556   33.6686   51.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7475   33.7009   52.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6603   34.2860   53.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2552   34.1557   54.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1010   33.4673   54.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7287   33.1773   53.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4032   33.1238   55.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0239   33.3454   56.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3497   33.0126   57.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0497   32.4646   58.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   32.2531   58.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0995   32.5826   57.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6017   32.0621   53.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6517   31.4372   52.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7505   29.0308   52.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2334   30.0693   53.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2169   30.0960   53.9289 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7050   28.8995   54.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1628   28.7832   55.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5808   29.9159   56.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9903   29.8049   58.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9886   28.5618   58.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5737   27.4289   57.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1602   27.5388   56.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8267   32.9686   49.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4691   33.7841   55.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2659   33.1831   57.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5178   32.1989   59.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9763   31.8259   59.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1845   32.4165   56.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0999   31.3091   51.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587   32.0771   52.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049   31.0044   54.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6056   28.9276   54.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0872   28.0300   54.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5862   30.8995   56.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3146   30.6997   58.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3146   28.4749   59.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5721   26.4475   58.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8294   26.6418   56.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9  1  1  0
 27 22  1  0
  9  5  2  0
 15 10  1  0
  3 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 17 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-4991587224

> <smiles>
O=C(COc1ncnc2onc(-c3ccccc3)c12)NCc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.84684

> <delta_g>
-15.743

$$$$
MCULE-3848984662
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.8738   32.6597   52.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0109   32.6038   50.9661 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0963   33.1859   50.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1020   33.8000   51.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9221   33.8001   52.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8048   34.3450   53.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3379   34.1858   54.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1578   33.5473   54.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8550   33.2775   53.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3955   33.2116   55.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9976   33.2965   55.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2835   32.9677   56.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9600   32.5601   57.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3512   32.4857   57.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0662   32.8134   56.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7438   32.1325   52.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1126   31.0926   52.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8866   30.7919   54.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319   30.2096   53.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8465   29.0983   52.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7340   30.3210   54.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5531   29.9001   59.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0160   29.2665   58.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8794   27.8763   58.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3911   27.2822   57.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0399   28.0721   56.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1882   29.4647   56.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6819   30.0528   57.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1618   33.1511   49.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4584   33.6241   54.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1853   33.0307   56.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3959   32.2973   58.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8863   32.1689   58.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1648   32.7588   56.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8887   30.4671   51.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4693   31.5603   51.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4530   31.5655   54.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0929   29.7257   54.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1667   31.1823   55.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1259   29.3962   60.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6487   29.8036   59.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2785   30.9651   59.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1591   27.2483   59.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2829   26.1889   57.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6434   27.5990   55.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8082   31.1444   57.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  1  0
 27 28  2  0
 28 23  1  0
  9  1  1  0
  9  5  2  0
 15 10  1  0
  3 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-3848984662

> <smiles>
Cc1cccc(CNC(=O)COc2ncnc3onc(-c4ccccc4)c23)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.34532

> <delta_g>
-15.219

$$$$
MCULE-3644206023
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.8292   32.8545   52.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9532   32.8331   51.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0783   33.3455   50.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1193   33.8856   51.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9404   33.8733   52.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8416   34.3707   53.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3666   34.2087   54.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1768   33.5914   54.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8557   33.3787   53.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4109   33.2385   55.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0141   33.3517   55.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2940   33.0106   56.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9611   32.5452   57.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3484   32.4150   57.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0704   32.7570   56.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6812   32.3775   52.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0336   31.3204   52.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9192   30.8803   54.3719 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8276   30.7532   53.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8603   30.2567   52.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8075   30.5758   55.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3929   27.6265   54.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9903   28.1636   56.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3601   27.2597   57.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9301   27.7102   58.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   29.0700   58.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7875   29.9805   57.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2213   29.5431   56.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1470   33.3152   49.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4812   33.7115   54.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1985   33.1096   56.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3929   32.2808   58.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8751   32.0428   58.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1649   32.6478   56.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7598   30.5096   52.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6615   31.7328   51.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8054   31.2016   54.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9737   30.1821   54.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4912   31.4925   55.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5952   26.9093   55.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9730   28.4567   54.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1739   27.1209   54.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1981   26.1822   56.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2119   26.9899   59.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5888   29.4268   59.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9528   31.0555   57.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  1  0
 28 23  1  0
  9  1  1  0
  9  5  2  0
 15 10  1  0
  3 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-3644206023

> <smiles>
Cc1ccccc1CNC(=O)COc1ncnc2onc(-c3ccccc3)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.63699

> <delta_g>
-14.513

$$$$
MCULE-7033815753
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.8940   32.9916   49.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8681   33.0514   50.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8054   32.4865   51.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7274   32.5376   52.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7345   33.1622   53.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0736   33.4593   54.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2129   34.1707   54.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6363   34.3169   53.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   33.7162   52.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8786   33.6986   51.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3492   33.1140   56.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9728   33.3631   56.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2668   33.0121   57.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9317   32.4171   58.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3031   32.1816   58.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0120   32.5318   57.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6514   31.9710   53.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6746   31.4362   52.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2191   30.0471   52.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7647   29.0223   52.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1551   30.0357   53.8207 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7054   28.8217   54.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1759   28.7420   55.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5583   29.8982   56.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9629   29.7989   57.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9715   28.5548   58.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5669   27.4563   57.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1634   27.5205   56.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3121   32.0262   48.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8703   33.0954   48.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5186   33.8093   48.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4457   33.8378   55.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1857   33.2053   57.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3740   32.1333   59.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8283   31.7189   59.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0956   32.3497   57.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8044   32.1087   52.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1255   31.3494   51.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6628   30.9185   54.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6058   28.7962   54.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1291   27.9662   53.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5405   30.8744   56.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2728   30.6967   58.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2910   28.4455   59.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5741   26.4720   58.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 28 23  1  0
  9  5  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-7033815753

> <smiles>
Cc1nc(OCC(=O)NCc2ccccn2)c2c(-c3ccccc3)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.68996

> <delta_g>
-15.073

$$$$
MCULE-4343606102
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   23.9985   33.1236   49.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9277   33.1743   50.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8610   32.5834   51.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7778   32.5828   52.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7670   33.2073   53.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0976   33.4684   54.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2727   34.1184   54.7567 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6983   34.3086   53.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7989   33.7640   52.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9402   33.7840   51.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3594   33.1255   55.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0329   32.5666   56.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3386   32.2345   58.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9667   32.4632   58.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2891   33.0294   57.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9822   33.3639   55.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7227   31.9588   53.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7266   31.4175   52.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2851   30.0108   52.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9064   28.9995   52.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1415   29.9870   53.5177 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   28.7687   54.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0614   28.7775   55.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0893   27.5794   56.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669   27.5830   57.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8240   28.7803   58.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925   28.7813   59.5809 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8122   29.9752   57.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4345   29.9747   56.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8576   32.5084   48.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0720   32.6824   48.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1178   34.1428   48.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1168   32.3884   56.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8751   31.7923   59.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4189   32.1970   59.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2067   33.2133   57.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4431   33.8175   55.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8489   32.0803   52.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1629   31.3447   51.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5947   30.8511   53.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6072   28.6822   54.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1910   27.9137   53.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8121   26.6333   55.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4818   26.6444   58.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0987   30.9152   58.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4291   30.9171   55.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 29 23  1  0
  9  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-4343606102

> <smiles>
Cc1nc(OCC(=O)NCc2ccc(F)cc2)c2c(-c3ccccc3)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.38274

> <delta_g>
-16.844

$$$$
MCULE-7300719760
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.8478   32.5792   52.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9651   32.5990   51.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0536   33.1955   50.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0495   33.8063   51.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8593   33.7787   52.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7255   34.3191   53.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2583   34.1098   54.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0883   33.4578   54.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8073   33.2044   53.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3052   33.1103   55.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9461   32.5958   56.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2085   32.2642   58.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8319   32.4521   58.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1253   32.1338   59.2085 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1795   32.9704   57.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9160   33.3041   55.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8082   31.8797   53.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7967   31.4827   52.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9680   30.0112   52.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2955   30.0688   52.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0353   29.0889   52.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4463   28.8437   53.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1550   28.9925   59.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6951   28.9579   57.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3437   27.7455   57.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9121   27.7144   55.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8135   28.8961   54.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1422   30.1122   55.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5716   30.1426   56.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1318   33.1774   49.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0368   32.4530   56.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7141   31.8571   59.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0895   33.1173   57.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4030   33.7216   54.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2103   31.5109   51.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9490   32.1768   52.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3444   30.8053   52.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8749   27.9372   53.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3510   28.8243   53.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2833   28.9269   59.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8268   28.1424   59.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6921   29.9336   59.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4077   26.8107   57.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6468   26.7530   55.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0616   31.0498   54.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8146   31.1055   57.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8  9  1  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  9  1  1  0
  9  5  2  0
 16 10  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-7300719760

> <smiles>
Cc1ccc(CNC(=O)COc2ncnc3onc(-c4ccc(F)cc4)c23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.23749

> <delta_g>
-12.89

$$$$
MCULE-7417811541
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.8289   32.8115   52.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9670   32.8073   50.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0964   33.3216   50.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1341   33.8504   51.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9410   33.8191   52.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8291   34.3060   53.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3261   34.1454   54.5307 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1321   33.5439   54.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8461   33.3185   53.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3078   33.2436   55.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9082   33.3063   55.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1353   33.0386   56.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7605   32.7027   57.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0174   32.4520   58.9028 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1443   32.6217   57.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9177   32.8867   56.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6807   32.2921   52.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3346   31.0124   52.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7267   30.9532   54.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0831   30.3915   52.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4801   29.4531   52.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5905   30.4867   54.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5633   29.5892   59.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9613   29.0853   58.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8349   27.7106   57.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2946   27.2410   56.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8949   28.1413   55.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0387   29.5216   55.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5690   29.9842   57.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1759   33.3054   49.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4167   33.5674   54.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0380   33.0934   56.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6273   32.3509   58.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0138   32.8152   56.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1806   30.3298   52.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1115   31.1593   51.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2893   31.7306   54.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8866   29.9806   54.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0975   31.3464   55.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0327   29.1451   60.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6258   29.3073   59.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4728   30.6847   59.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1638   26.9958   58.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1838   26.1592   56.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4638   27.7662   54.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6784   31.0658   57.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8  9  1  0
 28 29  2  0
 29 24  1  0
  9  1  1  0
  9  5  2  0
 16 10  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-7417811541

> <smiles>
Cc1cccc(CNC(=O)COc2ncnc3onc(-c4ccc(F)cc4)c23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.91063

> <delta_g>
-15.658

$$$$
MCULE-9081829666
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.8457   32.6274   52.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9942   32.5458   50.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1073   33.0667   50.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1186   33.6776   51.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9202   33.7220   52.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7856   34.2991   53.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2910   34.1853   54.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1305   33.5165   54.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8431   33.2199   53.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3508   33.1969   55.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9988   32.7733   56.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2571   32.4559   57.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8714   32.5511   57.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1618   32.2438   58.9703 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2119   32.9568   56.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9506   33.2827   55.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7051   32.1264   52.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8872   31.3935   51.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9478   29.0182   52.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3814   30.0918   52.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809   30.2244   53.4140 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6372   29.0598   53.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0203   28.8696   55.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9822   27.5980   56.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3421   27.4326   57.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7378   28.5356   58.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0779   28.3758   59.3804 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7801   29.8038   57.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4214   29.9718   56.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1952   32.9796   49.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0955   32.6910   56.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7662   32.1328   58.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1139   33.0207   56.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4337   33.6073   54.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4775   31.1563   51.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0158   32.0142   51.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9138   31.1627   53.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5464   29.1844   53.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9619   28.1749   53.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6673   26.7272   55.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3125   26.4344   57.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0941   30.6691   58.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4528   30.9741   55.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9  1  1  0
 29 23  1  0
  9  5  2  0
 16 10  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 24 40  1  0
 25 41  1  0
 28 42  1  0
 29 43  1  0
M  END
> <name>
MCULE-9081829666

> <smiles>
O=C(COc1ncnc2onc(-c3ccc(F)cc3)c12)NCc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.307

> <delta_g>
-14.806

$$$$
MCULE-3894254685
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.7821   32.9742   52.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8881   33.0392   51.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0060   33.5693   50.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0720   34.0452   51.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9161   33.9453   52.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8569   34.3341   53.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4010   34.0909   54.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1675   33.5762   54.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8253   33.4423   53.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3753   33.2316   55.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9793   33.3577   55.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2200   33.0274   56.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8592   32.5782   57.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1295   32.2621   59.0113 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   32.4588   57.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0048   32.7900   56.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6505   32.4213   52.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1615   31.2716   52.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0439   30.6870   54.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9585   30.6331   52.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0292   30.1098   52.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8705   30.5231   55.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3297   27.5700   54.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9542   28.1068   56.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3326   27.2040   57.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9185   27.6535   58.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1254   29.0132   58.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7513   29.9227   57.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1638   29.4877   56.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0484   33.6170   49.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4804   33.7183   54.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1243   33.1218   56.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7355   32.1058   58.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1009   32.7044   56.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9690   30.5273   52.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8347   31.5985   51.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9593   30.8467   54.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0251   30.1876   54.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6115   31.4816   55.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5193   26.8734   55.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9211   28.4031   54.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0920   27.0409   54.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1644   26.1268   56.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2168   26.9319   58.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5831   29.3701   59.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9176   30.9977   57.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8  9  1  0
 29 24  1  0
  9  1  1  0
  9  5  2  0
 16 10  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-3894254685

> <smiles>
Cc1ccccc1CNC(=O)COc1ncnc2onc(-c3ccc(F)cc3)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.81521

> <delta_g>
-13.821

$$$$
MCULE-6526316995
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.7699   33.4720   49.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7573   33.3915   50.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6749   32.8185   51.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6196   32.7319   52.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6418   33.2689   53.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0078   33.4215   54.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2039   34.0285   55.0726 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6149   34.2874   53.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   33.8298   52.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8016   33.9318   51.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2843   33.0123   56.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9591   32.3306   57.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2789   31.9365   58.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9272   32.2294   58.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2742   31.8518   59.5901 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2434   32.9127   57.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9219   33.3079   56.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5213   32.1456   53.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6709   31.4994   52.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2516   30.0709   52.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8603   29.0692   52.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1315   30.0151   53.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7085   28.7647   54.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1446   28.6828   55.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4793   29.8384   56.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8391   29.7291   57.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8474   28.4774   58.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4858   27.3806   57.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1268   27.4536   56.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9331   34.5148   49.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5803   32.8413   49.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8056   33.1190   49.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0306   32.1056   57.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8095   31.3982   59.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1740   33.1411   57.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3852   33.8535   55.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7589   32.1051   52.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2513   31.4130   51.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5894   30.8728   53.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6119   28.6946   54.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719   27.9355   53.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4595   30.8201   55.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1142   30.6249   58.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1335   28.3610   59.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4910   26.3911   58.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 29 24  1  0
  9  5  1  0
 17 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-6526316995

> <smiles>
Cc1nc(OCC(=O)NCc2ccccn2)c2c(-c3ccc(F)cc3)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.13789

> <delta_g>
-18.166

$$$$
MCULE-2635792381
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.9319   33.3245   49.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8865   33.2921   50.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7907   32.7389   51.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6911   32.7266   52.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7169   33.2505   53.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0532   33.4487   54.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2329   34.0859   54.9365 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6771   34.2927   53.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7696   33.7953   52.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9182   33.8505   51.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3069   33.0726   56.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9841   32.5383   57.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2810   32.1721   58.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9017   32.3336   58.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2266   31.9829   59.4267 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2111   32.8501   57.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9125   33.2172   56.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5823   32.1562   53.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8244   31.3658   52.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3161   30.0319   52.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7252   28.9393   52.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3428   30.1746   53.9113 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6713   29.0315   54.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1096   28.8105   55.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1001   27.5359   56.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4946   27.3709   57.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8829   28.4929   58.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9000   29.7409   58.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5157   29.8698   56.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7866   33.9345   48.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0430   32.3003   48.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9995   33.7625   48.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0756   32.4074   57.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8154   31.7589   59.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1184   32.9692   57.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3687   33.6215   55.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9519   31.9551   52.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5048   31.1083   51.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0883   31.1201   54.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5853   29.2054   54.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9284   28.1391   53.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7817   26.6660   55.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4979   26.3756   58.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954   28.3603   59.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5248   30.8773   56.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 29 24  1  0
  9  5  1  0
 17 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 29 45  1  0
M  END
> <name>
MCULE-2635792381

> <smiles>
Cc1nc(OCC(=O)NCc2cccnc2)c2c(-c3ccc(F)cc3)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.39472

> <delta_g>
-14.922

$$$$
MCULE-4049602810
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   23.8505   33.4253   49.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8314   33.3703   50.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7392   32.8214   51.3758 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6624   32.7913   52.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7080   33.2906   53.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0703   33.4643   54.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2604   34.0839   54.9454 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6843   34.3046   53.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7552   33.8325   52.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8815   33.9057   51.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3399   33.0799   56.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9519   33.2629   56.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2655   32.8869   57.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9647   32.3235   58.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3039   31.9640   59.4721 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3375   32.1240   58.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0255   32.4989   57.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5572   32.2248   53.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7816   31.4496   52.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2990   30.0972   52.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7428   29.0202   52.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3113   30.2076   53.9240 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6370   29.0452   54.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0648   28.7931   55.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5680   29.8437   56.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9894   29.6137   57.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9170   28.3313   58.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4256   27.2777   57.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0041   27.5054   56.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1951   34.4177   48.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5336   32.6546   48.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8368   33.2439   48.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4013   33.7045   55.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1780   33.0360   57.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8787   31.6741   59.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1117   32.3380   57.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8961   32.0389   52.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4426   31.2182   51.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   31.1421   54.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5502   29.2131   54.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9005   28.1696   53.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6309   30.8570   56.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3789   30.4448   58.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2476   28.1505   59.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3698   26.2654   58.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6221   26.6694   55.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 29 24  1  0
  9  5  1  0
 17 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-4049602810

> <smiles>
Cc1nc(OCC(=O)NCc2ccccc2)c2c(-c3ccc(F)cc3)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.57178

> <delta_g>
-14.088

$$$$
MCULE-7275939223
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.7677   32.5775   52.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7962   32.4957   50.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8607   33.0189   50.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9201   33.6304   50.7391 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8318   33.6842   52.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7808   34.2401   52.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3958   34.1366   54.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1957   33.5298   54.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8090   33.2033   52.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4831   33.2936   55.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0916   33.4597   55.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179   33.2324   56.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1311   32.8461   57.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5105   32.6951   57.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1953   32.3275   58.8795 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1918   32.9172   56.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7234   32.0146   52.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7394   31.3757   52.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1728   30.0419   53.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3206   30.0080   52.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9743   28.9871   52.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7505   28.8939   54.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3389   29.5535   59.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9468   29.3820   58.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6207   28.1165   57.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2216   27.9615   56.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1256   29.0728   55.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4482   30.3392   56.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8459   30.4932   57.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8564   32.9321   49.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5261   33.7714   54.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3264   33.3585   56.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6068   32.6620   58.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2845   32.7975   56.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1473   31.2396   51.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8464   32.0181   52.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6055   30.9013   53.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2417   27.9924   53.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6584   28.7888   54.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5240   29.1971   60.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2500   28.9717   59.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5302   30.6175   59.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6791   27.2376   58.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9807   26.9593   56.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3881   31.2191   55.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0816   31.4957   57.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8  9  1  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
  9  1  1  0
  9  5  2  0
 16 10  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-7275939223

> <smiles>
Cc1ccc(CNC(=O)COc2ncnc3onc(-c4cccc(F)c4)c23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.28181

> <delta_g>
-15.036

$$$$
MCULE-4131983990
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.6987   32.5504   52.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7340   32.4438   51.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7945   32.9585   50.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8518   33.5844   50.9462 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7643   33.6549   52.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6971   34.2512   53.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3102   34.1660   54.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1451   33.4966   54.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7515   33.1645   53.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4569   33.2193   55.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0584   33.3198   55.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3864   33.0452   56.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1087   32.6732   58.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4941   32.5888   57.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1882   32.2300   59.0747 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1754   32.8622   56.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6254   32.0384   53.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6498   31.4327   52.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9394   29.0460   52.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2642   30.0373   52.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1307   29.9920   53.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7028   28.7915   54.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0938   28.8296   55.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1242   27.6447   56.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5089   27.6692   57.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8688   28.8760   58.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2401   28.8998   59.6394 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8534   30.0588   57.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4689   30.0366   56.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7910   32.8518   49.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4864   33.6173   54.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2901   33.1227   56.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5870   32.4481   59.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   32.7979   56.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0622   31.3511   51.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7478   32.0622   52.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5663   30.8473   53.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6090   28.7041   54.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1905   27.9267   53.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8427   26.6908   55.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5271   26.7399   58.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1425   31.0069   58.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4598   30.9700   55.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8  9  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  9  1  1  0
 29 23  1  0
  9  5  2  0
 16 10  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 24 40  1  0
 25 41  1  0
 28 42  1  0
 29 43  1  0
M  END
> <name>
MCULE-4131983990

> <smiles>
O=C(COc1ncnc2onc(-c3cccc(F)c3)c12)NCc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.50078

> <delta_g>
-21.044

$$$$
MCULE-8522965207
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   22.0260   33.1047   55.5349 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6294   32.7993   56.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7466   32.7577   57.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8589   33.0414   56.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4009   33.2389   55.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1821   33.5525   54.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3381   34.1908   54.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7922   34.2540   53.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8776   33.6628   52.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8170   33.2110   53.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9980   33.5121   50.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2063   32.3337   50.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0519   33.3144   49.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0776   34.4604   49.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0929   33.2590   54.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   31.5298   54.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4701   31.9344   54.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8837   31.2799   53.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8711   30.1945   54.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5228   29.9929   59.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0124   29.2978   58.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819   27.9179   58.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2739   27.2789   57.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9749   28.0159   56.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1803   29.4019   55.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7036   30.0329   57.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5951   32.6193   57.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7700   32.5438   58.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9074   33.0960   57.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0946   33.5604   50.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6631   31.8970   49.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0409   31.4030   50.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5840   33.1978   48.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1352   33.3132   50.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4884   34.7827   49.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7960   35.4492   50.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6324   33.6723   53.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2867   33.9351   54.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0107   32.1935   55.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3111   29.6854   53.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7791   30.2662   54.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1454   29.4789   60.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6226   29.9732   59.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1747   31.0364   59.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0027   27.3335   59.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1088   26.1914   57.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5748   27.5058   55.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8739   31.1196   57.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
 19 16  1  0
 16 17  1  0
 17 18  2  0
 17 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  9 10  1  0
 25 26  2  0
 26 21  1  0
  5  1  1  0
 10  6  1  0
 14 11  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-8522965207

> <smiles>
Cc1cccc(CNC(=O)Cn2cccc2-c2nnc(C3CCC3)o2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.76548

> <delta_g>
-13.93

$$$$
MCULE-5581852026
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5864   32.2952   56.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8321   32.5465   55.8030 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7110   32.9554   54.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4482   32.9420   54.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7022   32.5042   55.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8635   33.3591   53.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0651   33.6864   54.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1283   34.0573   53.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0704   34.1266   52.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9083   33.8188   51.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7930   33.4259   52.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8154   33.8849   50.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8883   32.9004   49.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6576   31.6739   49.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199   31.9935   48.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0818   33.3526   48.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1555   33.8983   49.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0295   31.8039   57.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7052   30.0850   59.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1469   29.5017   58.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9310   28.1150   58.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4151   27.5230   57.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1067   28.3080   56.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3100   29.6859   56.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8224   30.3026   57.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1641   33.6504   55.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0793   34.3116   54.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8558   33.1680   51.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1582   32.5798   50.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3735   33.3734   48.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1880   31.2165   49.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9220   30.9878   48.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0865   33.4021   47.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3566   33.9713   47.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8417   33.2723   50.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5191   34.9359   49.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0599   32.2939   57.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7571   32.0461   58.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2361   29.5949   60.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7926   29.9222   59.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4950   31.1643   59.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1725   27.4867   59.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524   26.4356   57.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7031   27.8430   55.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0664   30.3013   55.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 11  2  0
  3  4  2  0
  4  5  1  0
 25 20  1  0
  5  1  1  0
 11  6  1  0
 17 12  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END
> <name>
MCULE-5581852026

> <smiles>
Cc1ccccc1Cc1nc(-c2ccnc(N3CCOCC3)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.22155

> <delta_g>
-14.284

$$$$
MCULE-4755595170
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   18.2475   29.6796   50.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3228   28.4116   54.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5780   27.2899   54.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0542   26.9832   52.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2262   25.7378   52.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2598   27.7695   51.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0308   28.8900   51.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5737   29.2353   53.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5803   29.7780   59.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0245   29.4207   58.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6174   28.1135   57.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0698   27.7885   56.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004   28.7566   55.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3038   30.0701   55.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8520   30.4004   57.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9989   30.8589   51.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3993   30.7685   50.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9680   29.6936   50.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9419   31.9815   50.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3037   32.1085   49.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1691   32.7308   50.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3570   33.4095   50.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1898   33.9728   51.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8160   33.8378   52.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6686   33.1729   53.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8274   32.6068   52.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4867   33.1474   54.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6469   33.8828   54.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4997   34.3161   53.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9873   25.3784   53.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2938   25.9576   52.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7897   24.9631   52.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8332   27.5164   50.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9331   29.3619   60.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5934   29.3616   59.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6221   30.8726   59.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7278   27.3337   58.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7642   26.7503   56.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1853   30.8572   55.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1489   31.4390   57.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4794   31.7327   50.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0895   30.9590   52.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3555   32.8263   50.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6961   31.1110   49.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3183   32.7551   48.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6298   33.4954   49.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1112   34.5051   51.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9157   32.0738   52.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3062   34.7708   55.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2406   33.2028   55.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
  7  8  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8  2  1  0
 26 21  1  0
 29 24  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
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 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-4755595170

> <smiles>
Cc1ccc(-c2nc(C)cc(OCC(=O)NCc3ccc4c(c3)OCO4)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.66296

> <delta_g>
-13.41

$$$$
MCULE-6896431252
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.5685   31.3559   58.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9087   31.1571   59.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6647   29.8376   59.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1457   29.2135   58.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7181   27.9060   58.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2428   27.6069   57.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1826   28.5840   56.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6103   29.8936   56.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0862   30.1851   57.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6847   28.2776   54.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9913   28.8150   53.6658 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2335   28.1615   52.7154 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182   27.2709   53.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5384   26.2974   52.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7461   27.2817   54.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7018   32.6267   57.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7171   33.1917   55.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9412   32.7245   56.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0222   32.3282   57.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0938   33.8132   50.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480   33.6894   52.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835   33.8608   53.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9691   33.7062   54.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6358   33.3722   54.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0964   33.1838   53.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9072   33.3412   52.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3058   31.9174   60.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8401   29.3525   60.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7564   27.1240   59.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9100   26.5831   56.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5730   30.6762   55.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0403   25.8025   53.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7882   26.8181   52.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543   25.5439   52.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7417   33.4310   58.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8335   32.7146   56.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7422   33.4412   55.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1430   33.9668   51.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0105   32.8933   50.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7504   34.6707   50.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8462   34.1175   53.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3778   33.8469   55.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4755   33.1829   51.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
  8  9  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-6896431252

> <smiles>
Cc1ccc(NC(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)nc1

> <IC50[nM]>


> <minimizedAffinity>
-11.15298

> <delta_g>
-11.476

$$$$
MCULE-8630994737
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.6029   31.3804   58.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9873   31.2123   59.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7303   29.9087   59.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1657   29.2575   58.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7109   27.9472   58.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945   27.6101   57.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1204   28.5531   56.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719   29.8664   56.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0890   30.1982   57.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5910   28.2093   54.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8442   28.7432   53.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0872   28.0472   52.6743 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4244   27.1386   53.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4672   26.1232   52.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6929   27.1742   54.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7379   32.6335   57.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8104   33.2385   55.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0024   32.7132   56.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734   32.3780   57.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2695   33.3278   50.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5772   33.5276   52.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8448   33.9313   52.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0869   34.1040   53.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0592   33.8696   54.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8143   33.4683   54.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752   33.2976   52.9885 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4243   31.9846   60.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9268   29.4521   60.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7603   27.1919   59.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8405   26.5844   56.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5211   30.6221   55.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0027   25.6305   53.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6882   26.6062   52.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952   25.3740   52.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7488   33.4601   58.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8858   32.6975   56.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8458   33.4818   54.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3509   32.7313   50.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268   34.3060   50.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1050   32.7995   50.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6382   34.1100   51.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0793   34.4224   54.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2289   33.9998   55.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
  8  9  2  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
M  END
> <name>
MCULE-8630994737

> <smiles>
Cc1cccc(NC(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.91096

> <delta_g>
-13.601

$$$$
MCULE-1350605283
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.5043   31.3196   58.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8565   31.0880   59.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6322   29.7571   59.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1193   29.1566   58.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7273   27.8476   58.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604   27.5768   57.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1611   28.5868   56.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5379   29.8994   56.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0237   30.1590   57.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   28.3112   54.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0585   28.8264   53.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3237   28.1854   52.6960 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5569   27.3213   53.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5896   26.3551   52.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7121   27.3522   54.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6702   32.5961   57.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6158   32.7360   56.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1205   32.9802   57.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8184   33.4221   58.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8847   33.2887   55.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9198   33.8328   51.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0427   34.1610   52.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0245   34.0027   53.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8817   33.5189   54.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7596   33.1877   53.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7792   33.3520   52.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9874   33.6593   49.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8130   33.9291   50.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2486   31.8339   60.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8170   29.2487   60.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7866   27.0427   59.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9661   26.5500   56.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4539   30.7103   55.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0777   25.8438   53.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8492   26.8850   52.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186   25.6141   52.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2016   33.3810   58.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1976   32.4925   56.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0744   32.1521   55.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6909   32.5861   56.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0464   34.2488   56.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9461   34.5457   51.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9173   34.2610   54.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8569   32.7957   53.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8858   33.0997   51.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8262   33.4666   50.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8214   32.7759   48.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2236   34.5266   48.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
  8  9  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-1350605283

> <smiles>
COc1ccc(CNC(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.91865

> <delta_g>
-11.127

$$$$
MCULE-7817873726
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.5916   31.3476   58.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9740   31.1624   59.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7087   29.8562   59.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1546   29.2180   58.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6973   27.9118   58.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1960   27.5883   57.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1411   28.5401   56.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5955   29.8489   56.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0966   30.1680   57.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6249   28.2110   54.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9044   28.7436   53.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445   28.0673   52.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4545   27.1705   53.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4837   26.1758   52.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7041   27.1972   54.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7090   32.6148   57.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8380   33.2737   55.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9958   32.7339   56.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0502   32.3085   57.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4350   33.3677   50.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6300   33.5669   52.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8686   33.9473   52.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9973   34.0853   54.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9942   33.8638   54.9208 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8019   33.4803   54.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5823   33.3181   53.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4150   31.9245   60.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8926   29.3892   60.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7330   27.1492   59.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8386   26.5662   56.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594   30.6116   55.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0038   25.6840   53.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7181   26.6773   52.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036   25.4226   52.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6760   33.4308   58.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8742   32.6719   56.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8803   33.5640   55.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6745   32.5908   50.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1019   34.3113   50.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3855   33.0548   50.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7222   34.1331   52.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9747   34.3938   54.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5974   32.9981   52.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
  8  9  2  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-7817873726

> <smiles>
Cc1ccnc(NC(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.97244

> <delta_g>
-9.044

$$$$
MCULE-9042497656
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   24.2922   33.8684   52.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1530   34.1194   53.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7431   33.9180   54.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4407   33.4541   54.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7257   33.1518   56.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4675   32.7300   55.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3875   32.7700   54.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   33.2037   53.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9880   33.4047   52.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8101   35.1005   47.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5067   34.6179   48.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7533   34.2285   48.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8889   33.8757   50.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7150   34.0750   50.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7806   34.5499   49.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2011   32.4084   53.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0900   30.9336   53.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6812   30.4739   52.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3727   30.1330   54.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1786   28.7169   53.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4928   28.0049   54.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1131   28.3801   56.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4058   29.7173   56.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9612   30.0597   57.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2249   29.0709   58.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9329   27.7385   58.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3780   27.3938   57.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1722   34.4822   53.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4348   34.1212   55.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1096   33.2394   57.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6673   32.4162   56.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2950   33.2028   51.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9396   35.7036   47.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4965   35.7176   46.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4736   34.2410   46.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3157   32.6898   54.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2743   32.9451   52.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9638   30.5498   54.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5556   28.6023   52.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1699   28.2604   53.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4290   28.2844   54.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6133   26.9206   54.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1967   30.5018   55.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1911   31.1114   58.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6632   29.3420   59.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1400   26.9580   59.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1470   26.3411   57.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  2  0
 14 15  1  0
 15 11  1  0
  9  1  1  0
  8  4  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-9042497656

> <smiles>
Cc1nnc(-c2ccc3ccn(CC(=O)NCCc4ccccc4)c3c2)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.86324

> <delta_g>
-15.979

$$$$
MCULE-7015093671
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.5260   31.3498   58.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8704   31.0924   59.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6232   29.7621   59.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077   29.1874   58.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6831   27.8928   58.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2226   27.6467   57.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   28.6626   56.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5874   29.9619   56.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0504   30.2004   57.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7021   28.3488   54.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0254   28.8860   53.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2838   28.2289   52.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5602   27.3375   53.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5884   26.3621   52.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7696   27.3500   54.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6535   32.6527   57.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5108   32.8157   56.1666 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0814   33.0540   57.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8251   33.5030   58.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7917   33.3218   55.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7324   33.0785   53.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7991   33.2259   52.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9426   33.7601   51.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0276   34.1468   52.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9713   34.0043   53.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8251   33.4778   54.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5882   32.0303   53.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6657   32.5527   54.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2730   31.8209   60.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7942   29.2372   60.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7122   27.0806   59.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8920   26.6330   56.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5495   30.7767   55.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0879   25.8598   53.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8392   26.8826   52.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1117   25.6148   52.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2257   33.4107   58.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1219   32.5845   56.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9194   32.2766   55.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5807   32.6190   56.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9547   34.3085   56.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9466   32.9196   51.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9854   33.8754   50.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9277   34.5641   51.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8318   34.3067   54.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8071   31.6516   54.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1701   32.8258   52.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9538   31.2094   52.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
  8  9  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-7015093671

> <smiles>
COc1ccccc1CNC(=O)Cn1ccc2ccc(-c3nnc(C)o3)cc21

> <IC50[nM]>


> <minimizedAffinity>
-10.77664

> <delta_g>
-15.48

$$$$
MCULE-8168558097
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.4304   32.7448   54.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4877   32.7446   55.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7307   33.2020   55.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4553   33.4979   54.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7501   33.9869   54.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1743   34.1728   53.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3349   33.8818   52.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0380   33.3928   52.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203   33.2097   53.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7727   34.0721   50.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9234   33.7779   50.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8185   34.1638   48.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6118   34.6659   48.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9596   35.2284   47.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8843   34.6452   49.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2796   32.2986   53.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889   30.5690   54.5378 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9146   30.8408   53.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3749   29.9605   52.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6765   29.2030   54.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1888   29.6178   58.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1071   28.3092   58.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5608   27.2948   58.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0878   27.5847   56.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1519   28.8938   56.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7152   29.9052   57.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4875   31.8889   58.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7517   30.5112   59.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   32.4337   56.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0980   33.3179   56.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4249   34.2217   55.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1877   34.5552   52.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3623   33.1577   51.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1603   35.9178   47.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7021   35.7741   46.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5289   34.4138   46.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5032   32.4461   52.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4192   32.8931   53.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171   31.3437   55.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1724   28.5251   54.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5860   29.0653   54.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4774   28.0761   59.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5035   26.2673   58.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6626   26.7832   56.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7834   30.9319   56.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3875   32.4104   59.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3174   32.3302   58.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5532   31.9919   58.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
  8  9  2  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-8168558097

> <smiles>
COc1cccc(CNC(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.7145

> <delta_g>
-10.355

$$$$
MCULE-9503479218
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.1575   28.5418   56.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2714   27.5420   57.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7451   27.8294   58.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1153   29.1471   58.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6213   29.7586   59.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8045   31.0948   59.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4348   31.3204   58.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9994   30.1442   57.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5241   29.8624   56.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5491   26.3008   52.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5261   27.2639   53.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2555   28.1585   52.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9999   28.8001   53.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6730   28.2510   54.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7359   27.2580   54.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5115   32.6203   57.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9402   33.0491   57.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6574   33.4977   58.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3451   32.9623   56.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7199   33.1944   55.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8181   33.4562   54.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9984   33.9858   53.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1075   34.1972   52.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0407   33.8733   51.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1455   34.0744   50.2193 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.8670   33.3394   52.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7554   33.1264   53.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9834   26.5104   56.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8270   27.0297   59.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8293   29.2538   60.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1811   31.8500   60.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   30.6626   55.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0383   25.7973   53.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8089   26.8323   52.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0699   25.5530   52.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9707   32.5689   56.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0628   33.3610   58.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6532   32.7272   55.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1058   34.0665   56.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3133   32.3009   56.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8423   34.2355   54.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0313   34.6172   51.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0311   33.0863   51.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8308   32.6983   53.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  2  0
 14 15  1  0
 15 11  1  0
  9  1  1  0
  8  4  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-9503479218

> <smiles>
Cc1nnc(-c2ccc3ccn(CC(=O)NCc4ccc(F)cc4)c3c2)o1

> <IC50[nM]>


> <minimizedAffinity>
-11.05986

> <delta_g>
-12.975

$$$$
MCULE-6253607614
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   24.2292   33.8075   52.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0645   34.0454   53.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6152   33.8530   54.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2985   33.4120   54.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5463   33.1250   56.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2907   32.7258   55.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483   32.7653   54.3729 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4683   33.1748   53.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9109   33.3659   52.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139   35.1187   47.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5574   34.5847   48.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7777   34.1267   49.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8658   33.7521   50.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6924   34.0076   50.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8037   34.5415   50.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0730   32.4348   53.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1346   31.4416   54.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0448   31.8005   54.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5274   30.1221   54.2377 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7502   29.1276   54.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2700   28.9413   56.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7401   30.0377   57.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1923   29.8688   58.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1707   28.6055   58.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6942   27.5104   58.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2419   27.6769   56.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0948   34.3905   53.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2873   34.0455   55.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9039   33.2073   57.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4667   32.4277   56.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2379   33.1734   51.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0968   35.7967   47.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6555   35.6704   47.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5084   34.2881   47.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5141   33.3626   53.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4385   31.9594   52.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3809   29.8424   53.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7007   29.4540   54.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8283   28.1713   54.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7527   31.0379   56.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5660   30.7334   58.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5296   28.4728   60.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6746   26.5140   58.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8608   26.8107   56.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7  8  1  0
  8  9  2  0
 14 15  1  0
 15 11  1  0
  9  1  1  0
  8  4  1  0
 26 21  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-6253607614

> <smiles>
Cc1nnc(-c2ccc3ccn(CC(=O)NCc4ccccc4)c3c2)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.80598

> <delta_g>
-12.873

$$$$
MCULE-9333249828
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2940   30.4567   55.0834 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5181   30.9581   56.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5701   29.8767   57.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7920   29.7324   58.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8224   28.5747   59.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6247   27.4621   58.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4189   27.4984   57.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4019   28.7101   56.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1995   29.0521   55.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9924   28.3127   54.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9544   31.2891   53.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1050   32.3866   54.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2097   31.7848   53.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3823   31.6218   52.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2017   33.8951   50.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8879   33.7091   52.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8343   34.0339   53.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5484   33.8294   54.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3192   33.2886   54.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3662   32.9432   53.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6625   33.1530   52.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9595   30.9641   59.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1212   31.6325   58.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0617   33.0060   58.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2264   33.6882   58.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4348   32.9951   58.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4712   31.6273   58.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6375   30.9735   58.2313 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3223   30.9328   58.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6368   26.4763   58.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2679   26.5714   56.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3814   32.1574   54.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3581   30.6919   53.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8131   32.4310   55.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1438   34.4535   50.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3037   32.9115   50.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3878   34.4567   50.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8073   34.4520   52.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2944   34.0951   55.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1023   33.1346   55.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9209   32.8766   51.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1069   33.5450   58.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1926   34.7687   57.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3552   33.5271   57.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3604   29.8554   58.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 12  1  0
 12 13  1  0
 13 14  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 20 21  2  0
 21 16  1  0
  9  1  1  0
  8  3  1  0
 29 23  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 29 45  1  0
M  END
> <name>
MCULE-9333249828

> <smiles>
Cc1cccc(NC(=O)Cn2nc3c(Oc4cccc(F)c4)nccn3c2=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.87617

> <delta_g>
-15.317

$$$$
MCULE-1062186184
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.0889   30.3237   55.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3604   30.8651   56.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4801   29.8050   57.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7788   29.7064   58.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8726   28.5664   59.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6689   27.4277   58.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3969   27.4229   57.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   28.6168   56.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0366   28.9182   55.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8038   28.1492   54.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6736   31.1160   53.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9521   31.5249   51.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8793   31.6236   53.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591   32.1564   53.9868 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1048   32.7006   53.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599   33.1113   54.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2121   33.6613   54.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6106   33.8012   53.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8103   34.3279   52.7590 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7799   33.4013   51.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5262   32.8507   52.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9382   30.9573   59.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1117   31.6072   58.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0685   32.9760   58.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2445   33.6404   58.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4476   32.9346   58.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4673   31.5721   58.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6284   30.9059   58.2442 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3069   30.8951   58.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7343   26.4560   58.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   26.4771   56.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0950   31.9787   54.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0605   30.4849   53.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6504   32.1529   54.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6412   32.9991   55.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8770   33.9810   55.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1061   33.5169   50.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8676   32.5338   51.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1176   33.5253   58.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2238   34.7169   57.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3769   33.4525   57.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3316   29.8218   58.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  9  1  1  0
 21 15  1  0
  8  3  1  0
 29 23  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 29 42  1  0
M  END
> <name>
MCULE-1062186184

> <smiles>
O=C(Cn1nc2c(Oc3cccc(F)c3)nccn2c1=O)Nc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.68076

> <delta_g>
-12.36

$$$$
MCULE-5438406003
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.0469   30.1478   54.9815 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3394   30.7565   56.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4904   29.7378   56.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8267   29.7190   58.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9358   28.6147   59.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7243   27.4363   58.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   27.3608   57.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3071   28.5188   56.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9982   28.7474   55.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7340   27.9249   54.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7393   30.8829   53.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0646   29.6968   52.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8317   30.7608   52.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6012   31.8909   52.5397 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8159   31.8891   51.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8801   32.7180   52.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8434   32.9498   53.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8474   33.6970   54.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8997   34.2128   53.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9520   33.9796   52.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9495   33.2330   51.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9839   30.9987   58.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2040   31.5891   58.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3533   30.7981   58.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5649   31.3740   58.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6021   32.7176   57.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7677   33.2669   57.4556 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4489   33.4989   57.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2334   32.9305   58.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8140   26.4931   59.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2584   26.3869   56.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   31.9454   54.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8181   30.4549   53.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2982   32.7691   52.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1762   30.8550   51.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6026   32.3210   50.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0182   32.5402   54.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8080   33.8789   55.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6887   34.8038   54.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7839   34.3843   51.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9984   33.0470   50.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3041   29.7359   58.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4852   30.7715   58.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4970   34.5573   57.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3112   33.5302   58.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9  1  1  0
 21 16  1  0
  8  3  1  0
 29 23  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
 29 45  1  0
M  END
> <name>
MCULE-5438406003

> <smiles>
O=C(Cn1nc2c(Oc3ccc(F)cc3)nccn2c1=O)NCc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.63315

> <delta_g>
-11.692

$$$$
MCULE-1533725890
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   20.9030   31.5029   57.9160 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2737   31.1785   56.7260 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8579   29.9610   56.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0861   29.0393   55.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7884   27.8242   56.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1675   27.4259   57.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8336   28.1906   58.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1624   29.4487   58.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8595   30.4244   58.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3333   30.3850   59.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7059   29.4456   54.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0101   28.6731   53.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7866   27.8685   53.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7339   28.6977   52.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2307   29.9249   53.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3042   30.9977   53.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1802   30.8034   54.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6789   32.7007   58.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2920   33.1549   55.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7991   32.8180   57.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9827   32.6588   57.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1148   33.9090   50.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3750   33.7405   52.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9899   34.0450   53.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3110   33.8590   54.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0066   33.3554   54.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3806   33.0287   53.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9825   32.4739   53.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0771   33.2214   52.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   26.4050   57.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1058   27.8098   59.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2988   29.3586   52.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8369   27.9811   53.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1202   27.0604   52.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   27.4871   53.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1713   29.0405   51.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8624   28.0398   52.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3906   30.3631   52.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276   29.5878   54.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9550   30.9906   52.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756   31.9530   53.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0341   31.4928   54.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5336   31.0009   55.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1267   32.6854   59.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0082   33.5641   57.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2703   33.2728   55.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1679   34.1489   51.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0591   32.9752   50.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6601   34.7266   50.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0184   34.4351   53.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8118   34.1132   55.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5968   32.3208   54.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3334   33.1826   52.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9960   31.5130   52.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5899   32.9581   51.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
  9  1  1  0
  8  3  1  0
 17 11  1  0
  6 30  1  0
  7 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END
> <name>
MCULE-1533725890

> <smiles>
Cc1ccc(NC(=O)Cn2nc3c(N4CCCCCC4)nccn3c2=O)c(C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.73025

> <delta_g>
-13.332

$$$$
MCULE-9793864229
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.5626   31.5346   57.8160 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0529   31.0363   56.6291 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7889   29.7945   56.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1896   28.7121   56.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9261   27.5338   56.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2461   27.2974   57.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8051   28.1939   58.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0626   29.4307   58.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874   30.5399   58.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9764   30.6608   59.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8982   28.9543   54.6776 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5552   29.9965   53.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6056   31.1611   53.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1133   30.8248   53.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6622   29.7201   52.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5411   28.4705   52.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0891   27.9696   53.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1384   32.8464   57.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5242   32.9414   57.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3803   33.0083   57.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0324   33.2541   55.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9008   33.4588   54.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2378   33.8487   54.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0314   34.0287   53.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4876   33.8186   52.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2488   33.9907   51.2768 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1628   33.4313   52.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3700   33.2517   53.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0264   26.2994   58.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0479   27.9350   59.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4202   30.3751   54.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8729   29.5595   52.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7913   31.9464   54.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8213   31.4692   52.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8595   30.5114   54.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5933   31.7365   53.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6565   29.4013   52.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7141   30.1683   51.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9432   27.6617   52.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4192   28.7541   52.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2372   27.6826   54.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7569   27.1266   53.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4241   33.0109   58.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3883   33.5826   57.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240   33.2907   55.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6686   34.0150   55.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0827   34.3357   53.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7401   33.2670   51.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3195   32.9450   53.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  9  1  1  0
 28 22  1  0
  8  3  1  0
 17 11  1  0
  6 29  1  0
  7 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-9793864229

> <smiles>
O=C(Cn1nc2c(N3CCCCCC3)nccn2c1=O)Nc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58992

> <delta_g>
-10.6

$$$$
MCULE-7297614445
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   21.7405   33.7471   56.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8218   33.2715   56.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6236   32.5497   56.8753 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3413   33.4917   54.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6591   33.8470   54.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0544   34.0282   53.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1289   33.8443   52.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8440   33.4960   52.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4832   33.3159   53.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4574   34.0179   50.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   34.4265   49.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8189   34.5924   48.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1205   34.3418   47.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0889   33.9407   48.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7310   33.7828   50.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2345   32.3301   58.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4281   31.0267   58.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9969   31.0957   58.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4613   29.9923   59.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036   28.6889   58.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6450   28.9119   57.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1669   27.8222   56.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6834   28.0070   55.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6770   29.2792   54.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1556   30.3690   55.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6537   30.1961   56.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1291   31.4023   57.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5126   32.1595   56.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3824   33.9838   55.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0905   34.3145   52.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4472   33.0121   53.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4613   34.6185   49.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0615   34.9142   47.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3800   34.4769   46.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5083   33.4416   50.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1424   32.2720   58.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5943   33.1693   58.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5201   30.4647   57.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8684   30.5722   59.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1791   29.7764   60.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4784   30.3299   59.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1543   28.1431   58.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4531   28.1196   59.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1732   26.8152   57.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   27.1477   54.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2945   29.4248   53.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1423   31.3728   55.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6865   32.0565   56.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2272   31.8748   58.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 27 18  1  0
  9  4  1  0
 26 21  1  0
 15 10  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-7297614445

> <smiles>
O=C(NCCN1CCc2ccccc2C1)c1ccc(-c2cccnc2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.23554

> <delta_g>
-23.345

$$$$
MCULE-3720277329
     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   18.3987   27.5327   55.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9537   28.1416   54.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0806   29.3195   53.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9336   30.2510   59.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2684   29.5478   58.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0456   28.1662   58.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4294   27.4757   57.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   28.1528   56.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   29.5339   56.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8642   30.2420   57.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0777   31.7249   57.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2853   27.2403   53.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6631   26.0467   53.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0498   25.2659   52.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0648   25.6904   51.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6511   26.8633   50.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2353   27.6112   51.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4515   24.9375   50.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6864   23.5856   49.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1546   22.8458   48.8983 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3376   23.5010   48.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0145   24.7986   48.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5803   25.4786   49.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2609   26.5140   55.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5504   29.8459   60.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0210   30.0935   59.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7160   31.3280   59.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3606   27.6157   59.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2667   26.3908   57.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9302   30.0766   55.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1432   32.1795   58.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0120   31.9117   56.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2340   32.1677   56.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6543   25.7215   54.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5573   24.3207   52.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6957   28.5675   51.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3564   23.0749   50.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8925   22.9238   47.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   26.5448   49.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 19 37  1  0
 21 38  1  0
 23 39  1  0
M  END
> <name>
MCULE-3720277329

> <smiles>
Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.21552

> <delta_g>
-12.067

$$$$
MCULE-8613404385
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   16.5359   30.3105   52.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4999   31.1134   53.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1632   31.7283   54.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3515   32.3517   54.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2881   32.0555   53.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7995   31.2934   52.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6290   32.5371   53.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4273   32.8719   54.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6882   33.2931   54.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8813   33.7420   54.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9666   34.0862   54.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8745   33.9879   52.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7001   33.5439   52.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6249   33.2038   52.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3671   32.7430   52.6516 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1997   29.1640   51.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467   27.1598   51.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8079   27.8178   52.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1934   27.2377   53.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594   26.2101   53.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3246   27.8926   54.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   27.2350   55.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1537   27.9881   56.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2971   29.3495   56.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7687   30.2418   57.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0968   29.7673   58.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5507   30.6186   59.2008 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9597   28.4204   58.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4857   27.5271   57.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0341   30.9737   51.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8255   29.8606   53.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1389   32.8218   55.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9598   33.8214   56.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9019   34.4380   54.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7397   34.2641   52.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6241   33.4649   51.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0277   32.5762   51.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2896   29.2595   51.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651   29.2565   50.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0265   26.7132   52.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2325   27.8977   50.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1791   26.3711   50.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2174   27.9327   53.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9445   28.8803   54.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0353   29.7193   55.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8792   31.3100   56.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2232   28.0573   59.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3743   26.4606   57.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5  6  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6  2  1  0
 29 23  1  0
 15  7  1  0
 14  9  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-8613404385

> <smiles>
CN(CCc1noc(-c2cc3ccccc3[nH]2)n1)C(=O)COc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.63472

> <delta_g>
-13.588

$$$$
MCULE-2542199071
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.4636   27.3345   57.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1531   28.1618   56.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647   27.6169   55.5496 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3132   28.4108   54.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6133   29.7190   54.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2672   30.3056   55.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6511   31.5373   55.6921 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947   31.5540   56.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1334   30.2807   57.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5375   29.9684   58.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5061   29.4901   56.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6393   27.7624   53.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0430   26.5009   53.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4236   25.9666   52.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3546   26.5934   51.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9158   27.8183   51.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5562   28.4358   52.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9324   32.6721   57.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2130   32.9212   56.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3248   32.9527   57.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9389   33.1391   55.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   33.4112   54.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1504   33.8101   54.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1303   34.1009   53.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8315   33.9957   52.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5550   33.6003   51.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1888   33.4726   50.3138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.5723   33.3083   52.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2446   27.9179   58.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8459   26.4244   57.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5276   27.0556   57.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782   30.3185   53.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0651   25.9436   54.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9610   24.9726   52.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8616   28.3576   50.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9921   29.4390   51.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3005   33.5715   57.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2131   32.4451   58.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9474   33.0970   55.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3916   33.8951   55.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1355   34.4122   54.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5980   34.2232   51.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5687   32.9971   52.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
 17 12  1  0
 11  6  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-2542199071

> <smiles>
Cc1nc(-c2ccncc2)cc2nn(CC(=O)Nc3cccc(Cl)c3)c(=O)n12

> <IC50[nM]>


> <minimizedAffinity>
-10.6668

> <delta_g>
-11.529

$$$$
MCULE-2787873030
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.2486   31.5181   57.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7077   31.5172   55.9545 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3321   30.2855   55.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6843   29.7124   54.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936   28.4011   54.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6494   27.5920   55.7493 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2310   28.1254   56.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5445   27.2817   57.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5745   29.4556   56.8252 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1943   30.2360   57.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5976   29.9090   58.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7262   27.7656   53.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813   28.4380   52.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462   27.8333   51.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4552   26.6221   51.2635 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882   25.9963   52.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0992   26.5185   53.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9726   32.6354   57.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9032   32.9465   55.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2001   32.9741   56.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2872   33.2640   57.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2437   33.9716   51.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3888   33.7360   52.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8931   33.9175   53.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0903   33.6663   54.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7747   33.2211   54.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2746   33.0269   53.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0792   33.2788   52.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5698   33.0722   50.8589 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   30.3241   53.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3317   27.8543   58.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9237   26.3738   57.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6075   26.9994   57.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1426   29.4305   52.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0222   28.3716   50.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0015   25.0133   52.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0911   25.9628   54.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3025   32.3839   58.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3055   33.5099   57.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9357   32.6968   55.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2587   34.2513   51.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2889   33.0524   50.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116   34.7841   50.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9292   34.2605   53.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5010   33.8215   55.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2423   32.6740   53.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 23  1  0
 10  1  1  0
  9  3  1  0
 17 12  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-2787873030

> <smiles>
Cc1ccc(NC(=O)Cn2nc3cc(-c4ccncc4)nc(C)n3c2=O)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.66921

> <delta_g>
-9.968

$$$$
MCULE-3553931833
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.4771   27.3108   57.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2403   28.2108   56.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6975   27.7351   55.7040 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5035   28.5939   54.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8175   29.9004   54.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4235   30.4077   55.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8004   31.6272   56.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3121   31.5584   57.4146 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   30.2603   57.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4943   29.8811   59.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6109   29.5299   56.8984 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8734   28.0214   53.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1559   26.8206   53.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5888   26.3569   52.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6819   26.9985   51.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3584   28.1656   51.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9594   28.7102   52.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8108   32.7086   58.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2590   33.0484   57.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1275   33.1565   58.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5300   33.1030   56.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8734   33.2016   55.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8577   33.4464   54.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9939   33.9662   53.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9947   34.1716   52.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8630   33.8523   51.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8636   34.0474   50.3477 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7308   33.3290   52.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7277   33.1219   53.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3277   27.8787   58.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7699   26.4689   57.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5071   26.9260   57.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6277   30.5549   53.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0439   26.2552   54.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0300   25.4099   52.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4372   28.7162   50.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4955   29.6687   52.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1781   33.5762   57.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7794   32.4635   59.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7443   33.0723   55.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3907   34.0352   56.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3975   32.2547   56.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8892   34.2130   54.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8847   34.5833   51.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8425   33.0795   51.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8359   32.7026   54.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
 17 12  1  0
 11  6  1  0
 29 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-3553931833

> <smiles>
Cc1nc(-c2ccncc2)cc2nn(CC(=O)NCc3ccc(F)cc3)c(=O)n12

> <IC50[nM]>


> <minimizedAffinity>
-10.58409

> <delta_g>
-10.561

$$$$
MCULE-4778323524
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.4568   31.5995   57.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8799   31.5497   55.8808 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545   30.3259   55.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7516   29.7119   54.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4037   28.4179   54.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6832   27.6567   55.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3127   28.2276   56.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6414   27.4385   58.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6971   29.5461   56.8671 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3689   30.3550   57.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7820   30.0753   58.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6784   27.7602   53.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427   28.3999   52.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8617   27.7577   51.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3320   26.4937   51.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069   25.9220   52.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1629   26.5207   53.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2196   32.7253   57.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1485   33.1897   55.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4725   32.9445   56.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6047   32.9408   57.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   33.9508   52.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1780   34.0996   53.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3610   33.8533   54.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0339   33.4560   54.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5334   33.3078   53.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3487   33.5535   51.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8851   33.4797   49.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3620   34.1582   50.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5158   30.2829   53.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3936   28.0334   59.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0565   26.5069   58.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7147   27.1976   58.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9693   29.4019   52.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7452   28.2477   50.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7891   25.9621   50.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0870   24.9201   53.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5238   32.5413   58.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5903   33.6250   57.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1457   33.1750   55.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2224   34.4122   53.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7718   33.9749   55.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4894   32.9953   52.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9396   33.4322   50.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2777   32.6155   50.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2696   34.1659   49.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7392   33.1329   49.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 10  1  1  0
  9  3  1  0
 17 12  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-4778323524

> <smiles>
COc1ccc(NC(=O)Cn2nc3cc(-c4ccccn4)nc(C)n3c2=O)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.76856

> <delta_g>
-8.645

$$$$
MCULE-5851824448
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.5138   27.3046   58.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2253   28.1106   56.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5925   27.5674   55.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3461   28.3470   54.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7286   29.6329   54.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4369   30.2156   55.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8971   31.4247   55.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4593   31.4486   57.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3359   30.1978   57.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7377   29.9157   58.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6524   29.4164   56.8680 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6173   27.7201   53.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4339   28.4116   52.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7501   27.7959   51.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2650   26.5068   51.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4849   25.8844   52.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1440   26.4569   53.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2039   32.5794   57.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4173   32.9222   56.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5107   33.1418   57.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1267   33.0815   55.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0240   33.3862   54.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3366   33.8248   54.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1511   34.0964   53.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6542   33.9264   52.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4421   34.1882   51.1650 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3570   33.4875   52.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5560   33.2206   53.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3009   32.7900   52.9038 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2969   27.9105   59.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8822   26.4040   58.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5734   27.0094   58.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5160   30.2199   53.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252   29.4330   52.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5965   28.3264   50.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7217   25.9951   50.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1005   24.8626   52.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5373   33.4537   57.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5736   32.3118   58.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1392   32.9638   55.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7309   33.9570   55.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1839   34.4442   53.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9692   33.3531   50.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
 17 12  1  0
 11  6  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-5851824448

> <smiles>
Cc1nc(-c2ccccn2)cc2nn(CC(=O)Nc3ccc(F)cc3F)c(=O)n12

> <IC50[nM]>


> <minimizedAffinity>
-10.73437

> <delta_g>
-9.687

$$$$
MCULE-8473351740
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.6150   27.3710   58.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2739   28.1763   56.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6582   27.6117   55.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3665   28.3880   54.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6894   29.6904   54.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3776   30.2972   55.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7793   31.5272   55.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3516   31.5651   57.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2876   30.3071   57.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7066   30.0155   58.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6330   29.5023   56.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6569   27.7373   53.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5405   28.3833   52.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8736   27.7475   51.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3385   26.4834   51.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4939   25.9053   52.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1359   26.4977   53.8360 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0900   32.6969   57.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3563   32.9368   56.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4767   32.9782   57.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0607   33.1447   55.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9682   33.4142   54.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3043   33.7844   54.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1426   34.0354   53.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6449   33.9162   52.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4491   34.1571   51.2171 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3226   33.5500   52.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8372   33.4336   50.8142 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.4825   33.2986   53.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3693   27.9512   59.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0357   26.4359   58.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6897   27.1365   58.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4447   30.2734   53.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9711   29.3852   52.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   28.2425   50.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8065   25.9567   50.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0696   24.9034   52.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4524   33.5918   57.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3874   32.4921   58.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0654   33.0963   55.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6995   33.8791   55.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1910   34.3258   53.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4356   33.0087   52.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11  2  1  0
 17 12  1  0
 11  6  1  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 29 43  1  0
M  END
> <name>
MCULE-8473351740

> <smiles>
Cc1nc(-c2ccccn2)cc2nn(CC(=O)Nc3ccc(F)c(F)c3)c(=O)n12

> <IC50[nM]>


> <minimizedAffinity>
-10.99623

> <delta_g>
-7.881

$$$$
MCULE-4932273481
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.4959   31.5677   57.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9127   31.5289   55.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4757   30.3095   55.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7619   29.7072   54.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4027   28.4160   54.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6807   27.6469   56.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3199   28.2075   56.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6471   27.4097   58.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7164   29.5225   56.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4002   30.3209   57.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8176   30.0313   58.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6662   27.7701   53.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4700   28.4450   52.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7802   27.8129   51.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3024   26.5241   51.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5358   25.9183   52.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015   26.5063   53.9518 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2693   32.6853   57.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0998   33.0415   55.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4733   32.9514   56.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6118   33.1048   57.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2386   33.9500   50.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4232   33.7452   51.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9687   34.0171   53.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2267   33.7995   54.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9296   33.2961   54.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3988   33.0140   53.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1523   32.5216   52.9893 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1280   33.2267   51.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5271   30.2846   53.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4046   28.0010   59.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0571   26.4813   58.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7191   27.1629   58.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8561   29.4663   52.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6162   28.3304   50.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7542   25.9998   50.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1570   24.8967   53.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6288   32.4669   58.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6277   33.5788   57.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0986   32.9067   55.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2709   34.2093   51.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2403   33.0244   50.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8027   34.7666   50.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9946   34.4072   53.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6701   34.0270   55.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6860   32.9874   50.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 23  1  0
 10  1  1  0
  9  3  1  0
 17 12  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-4932273481

> <smiles>
Cc1ccc(NC(=O)Cn2nc3cc(-c4ccccn4)nc(C)n3c2=O)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.62293

> <delta_g>
-7.658

$$$$
MCULE-9352678808
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9010   31.2949   56.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2672   31.3339   55.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2705   32.3341   54.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7419   30.0351   55.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072   29.2107   56.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8433   27.9124   56.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3470   27.3927   57.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0937   28.1132   58.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3466   29.4620   58.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8309   29.9959   57.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096   29.6118   54.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3116   28.4408   53.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717   28.0493   52.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5063   28.8223   51.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1828   29.9863   52.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9260   30.3733   53.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5975   32.4045   57.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651   33.1101   55.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9622   32.6087   56.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9937   32.3608   57.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3135   33.3872   50.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6261   33.5284   52.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8801   33.9831   52.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1530   34.1394   53.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1735   33.8536   54.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9112   33.4139   54.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6444   33.2590   53.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1538   26.3301   57.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4764   27.6229   59.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9290   30.0716   59.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1515   27.8133   53.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8365   27.1253   51.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9251   28.5157   50.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3407   30.6066   52.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6539   31.2996   54.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7402   32.2019   58.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9979   33.3160   57.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9107   33.2816   54.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   32.9371   50.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3274   34.3790   50.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0668   32.7420   50.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6539   34.2183   51.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1449   34.4897   54.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3996   33.9761   55.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6484   32.9205   52.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-9352678808

> <smiles>
Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.66567

> <delta_g>
-9.54

$$$$
MCULE-2649317829
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.9126   31.2457   56.6763 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2566   31.2728   55.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2490   32.2654   54.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7255   29.9724   55.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1103   29.1582   56.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8496   27.8622   56.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3749   27.3532   57.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1398   28.0819   58.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   29.4281   58.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8512   29.9514   57.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9716   29.5386   54.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2207   28.3301   53.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606   27.9292   52.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4278   28.7302   51.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1568   29.9317   52.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9200   30.3280   53.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6218   32.3600   57.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7908   33.0696   55.2497 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9529   32.5850   56.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0139   32.3647   57.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6550   33.6809   52.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8969   34.0443   52.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0897   34.0791   53.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0428   33.7506   54.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7913   33.3843   54.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6080   33.3527   52.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3120   34.0642   49.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3352   33.6071   50.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1851   26.2929   57.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5396   27.5999   59.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9852   30.0439   59.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0342   27.6800   53.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6836   26.9754   51.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308   28.4162   50.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3408   30.5744   52.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6899   31.2841   54.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8149   32.1523   58.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0056   33.2650   57.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8191   33.2178   54.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7235   34.3032   51.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0691   34.3661   54.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2027   33.7798   55.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6287   33.0664   52.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1759   34.4684   50.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6387   33.2255   49.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8774   34.8524   49.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 25 26  2  0
 26 21  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-2649317829

> <smiles>
COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.6019

> <delta_g>
-10.515

$$$$
MCULE-3994570218
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.0741   31.3362   56.6381 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   31.3519   55.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2098   32.3683   54.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8172   30.0468   55.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1885   29.2667   56.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9150   27.9817   56.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4014   27.5159   57.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1469   28.2750   58.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4313   29.6025   58.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9438   30.0785   57.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0259   29.5953   54.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2098   28.3466   53.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4126   27.9279   52.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4073   28.7512   51.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2004   29.9921   52.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9996   30.4054   53.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7434   32.4790   57.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235   32.9860   55.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0343   32.7853   56.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1120   32.8058   57.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5639   33.8462   51.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2760   33.3919   51.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3907   33.1148   52.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7789   33.2879   54.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0678   33.7425   54.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9517   34.0185   53.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2981   33.7143   49.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5245   34.1529   51.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1941   26.4675   58.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5042   27.8312   59.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0160   30.2402   59.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0007   27.6786   53.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5843   26.9424   52.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7817   28.4237   51.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4069   30.6528   52.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8189   31.3920   54.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9851   32.2674   58.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0765   33.3509   57.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8489   32.9042   54.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9536   33.2505   50.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3759   32.7561   52.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3921   33.8851   55.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9669   34.3765   53.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7936   32.7369   49.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6647   34.4453   49.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2609   33.6213   49.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-3994570218

> <smiles>
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.6819

> <delta_g>
-8.461

$$$$
MCULE-5384571847
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.1085   31.3193   56.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3627   31.3601   55.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2220   32.3874   54.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8116   30.0638   55.2755 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1944   29.2639   56.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9111   27.9783   56.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4136   27.4906   57.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1842   28.2285   58.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4782   29.5570   58.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9744   30.0552   57.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9950   29.6366   54.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9982   30.4837   53.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1753   30.0951   52.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3283   28.8428   52.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034   27.9834   52.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1244   28.3774   53.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8014   32.4463   57.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8462   32.9633   55.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0803   32.7505   56.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1686   32.7588   57.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5419   33.8159   51.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9179   34.0699   53.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0495   33.7979   54.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7854   33.2676   54.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4064   33.0177   52.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2768   33.2909   51.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4886   34.1347   51.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4452   34.6427   48.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3178   33.6811   49.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1991   26.4411   58.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5535   27.7675   59.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0825   30.1785   59.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8605   31.4799   54.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4060   30.7842   52.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6841   28.5347   51.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4323   26.9887   52.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8907   27.6809   53.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0616   32.2164   58.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1426   33.3261   57.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8655   32.8898   54.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9128   34.4907   53.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3666   34.0037   55.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4102   32.6005   52.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9598   33.0901   50.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8730   35.2733   49.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0805   35.2792   48.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7502   34.0721   48.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8415   32.6896   49.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3052   33.6257   49.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-5384571847

> <smiles>
CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.70096

> <delta_g>
-8.709

$$$$
MCULE-3706753844
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.9683   31.2614   56.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2741   31.3211   55.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1341   32.3656   54.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7610   30.0208   55.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1154   29.1955   56.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8518   27.8963   56.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3183   27.3824   57.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0342   28.1080   58.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3083   29.4517   58.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8414   29.9768   57.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9985   29.6107   54.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2730   28.4405   53.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5004   28.0599   52.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4302   28.8437   51.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1339   30.0073   52.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9086   30.3829   53.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6157   32.3843   57.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8842   33.0336   55.2987 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9801   32.6539   56.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0121   32.4988   57.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6428   33.5445   52.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8993   33.9862   52.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1682   34.1183   53.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1855   33.8096   54.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9281   33.3651   54.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6621   33.2334   53.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1402   34.3267   49.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3959   33.4209   50.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5930   32.5891   50.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1188   26.3208   57.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3766   27.6255   59.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8697   30.0642   59.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1166   27.8053   53.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7431   27.1359   51.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8238   28.5458   50.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2887   30.6361   52.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6571   31.3081   54.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7536   32.1652   58.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836   33.2752   57.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9315   33.0788   54.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6768   34.2298   51.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1573   34.4667   54.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4043   33.9176   55.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6737   32.8824   52.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7348   35.0503   50.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8086   33.7254   49.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4207   34.8658   49.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  2  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 25 26  2  0
 26 21  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-3706753844

> <smiles>
CC(=O)c1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.96252

> <delta_g>
-10.25

$$$$
MCULE-1684929914
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.9317   31.2875   56.6955 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2790   31.3233   55.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2785   32.3193   54.7375 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7451   30.0262   55.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1232   29.2047   56.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   27.9086   56.5374 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3741   27.3916   57.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1373   28.1126   58.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3928   29.4593   58.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8632   29.9907   57.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9961   29.6011   54.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171   30.3698   53.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1580   29.9828   52.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4621   28.8132   51.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6334   28.3776   50.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5196   28.0281   52.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2747   28.4204   53.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6398   32.3975   57.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8587   33.1185   55.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9882   32.6090   56.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0353   32.3624   57.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5088   33.6318   52.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7943   34.0091   52.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1270   34.0948   53.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1723   33.8039   54.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8812   33.4280   54.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5557   33.3446   53.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4048   33.9699   49.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3124   33.5835   50.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1791   26.3308   57.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5308   27.6244   59.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9878   30.0692   59.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6602   31.3029   54.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3149   30.6081   52.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7138   27.8942   51.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3712   29.2544   50.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2069   27.6644   50.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7649   27.0905   51.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1083   27.7841   53.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8089   32.1919   58.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0342   33.3074   57.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8957   33.2924   54.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5503   34.2405   51.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1435   34.3921   54.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4392   33.8714   55.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5391   33.0499   52.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2533   34.2700   50.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7026   33.1225   49.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1036   34.8160   49.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
 10  1  1  0
 17 11  1  0
 10  5  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-1684929914

> <smiles>
COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.74456

> <delta_g>
-11.241

$$$$
MCULE-1249803473
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.1213   31.3500   56.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946   31.3554   55.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2691   32.3616   54.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8406   30.0557   55.2660 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2026   29.2904   56.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9099   28.0149   56.7020 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3921   27.5628   57.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1518   28.3263   58.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4560   29.6435   58.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9728   30.1053   57.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0402   29.5967   54.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2439   28.3170   53.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4727   27.8316   52.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4601   28.6110   52.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6558   28.1105   50.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522   29.8903   52.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   30.3699   53.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8105   32.4920   57.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8735   33.0144   55.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0994   32.7695   56.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1868   32.7328   56.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5954   33.8430   51.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3066   33.3838   51.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4278   33.1175   52.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8230   33.3063   54.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1128   33.7659   54.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9904   34.0310   53.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2854   33.7471   49.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5504   34.1406   51.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1692   26.5227   58.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5047   27.8939   59.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0523   30.2841   59.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0317   27.6768   54.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6690   26.8264   52.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7767   27.5635   51.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3256   28.9629   50.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2747   27.4378   50.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4722   30.5311   52.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8335   31.3805   53.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0579   32.2929   58.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1547   33.3716   57.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8912   32.9784   54.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9786   33.2301   50.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4123   32.7547   52.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4427   33.9210   55.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0064   34.3928   53.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6710   32.8347   49.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7452   34.5528   49.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2351   33.5494   49.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 10  1  1  0
 17 11  1  0
 10  5  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-1249803473

> <smiles>
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.81012

> <delta_g>
-12.579

$$$$
MCULE-9960047174
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.7686   30.0077   55.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2861   31.3160   55.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1396   32.3404   54.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0048   31.2902   56.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8852   30.0230   57.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3716   29.5354   58.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0996   28.2008   58.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3665   27.4469   57.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8812   27.9241   56.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428   29.2156   56.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5414   28.3000   50.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3662   28.7235   51.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4460   27.9534   52.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2373   28.3668   53.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863   29.5642   54.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9022   30.3320   53.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1080   29.9248   52.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   32.4318   57.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9987   32.7024   56.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0504   32.5646   57.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8580   33.0645   55.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8729   33.3832   54.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5448   33.2990   52.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4923   33.5985   51.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7777   33.9847   52.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1127   34.0710   53.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1640   33.7716   54.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9461   30.1696   59.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4570   27.7475   59.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1687   26.3930   57.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6148   27.8242   51.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2917   29.1814   50.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1122   27.5835   50.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6806   27.0110   51.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0781   27.7338   53.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6694   31.2809   54.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2736   30.5596   52.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0117   33.3149   57.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8399   32.2227   58.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8930   33.1055   54.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5306   32.9939   52.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2226   33.5291   50.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5260   34.2208   51.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1280   34.3760   53.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373   33.8428   55.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10  1  1  0
 27 22  1  0
 10  5  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-9960047174

> <smiles>
Cc1ccc(-n2c(=O)n(CC(=O)Nc3ccccc3)c3cccnc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.59312

> <delta_g>
-10.817

$$$$
MCULE-5451200951
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9126   31.2974   56.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2487   31.3091   55.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2358   32.2908   54.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7131   30.0068   55.1742 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1026   29.2074   56.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8378   27.9160   56.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3676   27.4212   57.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1404   28.1600   58.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3930   29.5017   58.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8509   30.0107   57.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9511   29.5588   54.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1946   28.3375   53.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4267   27.9223   52.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3990   28.7258   51.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6645   28.3303   50.8017 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1268   29.9363   52.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8977   30.3469   53.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6303   32.4173   57.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201   33.1138   55.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9677   32.6084   56.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0212   32.3414   57.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5298   33.5142   50.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7161   33.6423   51.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9531   34.0244   52.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1281   34.1115   53.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0707   33.8070   54.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8292   33.4084   54.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6623   33.3237   52.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1751   26.3648   57.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5435   27.6893   59.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9953   30.1249   58.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0088   27.6910   53.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6400   26.9614   51.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3095   30.5725   52.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   31.3110   54.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8148   32.2331   58.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0252   33.3266   57.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8534   33.2964   54.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6395   32.9020   50.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3978   34.5134   50.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4156   33.0333   50.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7900   34.2568   51.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0999   34.4204   54.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2142   33.8809   55.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6938   33.0036   52.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 27 28  2  0
 28 23  1  0
 10  1  1  0
 17 11  1  0
 10  5  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-5451200951

> <smiles>
Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.81142

> <delta_g>
-11.371

$$$$
MCULE-3783103548
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.9414   31.2675   56.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2980   31.3066   55.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3067   32.3005   54.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7570   30.0126   55.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217   29.1900   56.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8419   27.8966   56.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3472   27.3766   57.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1097   28.0926   58.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3780   29.4370   58.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8609   29.9717   57.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0113   29.5912   54.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3084   28.4198   53.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5556   28.0302   52.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4898   28.8095   51.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7697   28.4386   50.7693 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   29.9708   52.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9206   30.3561   53.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6548   32.3726   57.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8545   33.0964   55.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9966   32.5856   56.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489   32.3333   57.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4734   33.6230   52.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7645   33.9927   52.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1110   34.0695   53.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650   33.7767   54.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8688   33.4075   54.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5293   33.3333   53.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3191   34.0493   49.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2635   33.5838   50.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1421   26.3177   57.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4928   27.6020   59.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9731   30.0426   59.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1531   27.7931   53.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8108   27.1085   51.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3169   30.5877   52.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6552   31.2811   54.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8332   32.1591   58.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0493   33.2844   57.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8884   33.2700   55.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5138   34.2251   51.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1315   34.3613   54.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4428   33.8374   55.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5087   33.0439   52.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1460   34.4139   50.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6763   33.2252   49.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9516   34.8688   49.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
 10  1  1  0
 17 11  1  0
 10  5  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-3783103548

> <smiles>
COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.68144

> <delta_g>
-12.017

$$$$
MCULE-6203338592
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.9877   31.3781   56.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3148   31.3796   55.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2989   32.3547   54.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   30.0764   55.2642 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1705   29.2869   56.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9047   27.9987   56.6403 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4402   27.5140   57.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2199   28.2598   58.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4741   29.5981   58.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9263   30.0969   57.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0051   29.6196   54.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9611   30.4125   53.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822   29.9935   52.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4369   28.7691   51.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6947   28.3652   50.9277 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4549   27.9601   52.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   28.3840   53.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7085   32.5030   57.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8603   33.1275   55.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333   32.6991   56.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1004   32.5010   57.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7262   33.9239   52.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4238   33.5358   51.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4937   33.2780   52.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8538   33.4048   54.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1564   33.7930   54.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0887   34.0515   53.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0864   33.6409   49.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5351   34.1452   51.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2467   26.4605   58.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6273   27.7972   59.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0820   30.2265   59.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7515   31.3876   54.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3726   30.6341   52.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6542   26.9880   51.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0374   27.7332   53.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9112   32.3224   58.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0968   33.4089   57.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8862   33.2589   54.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1256   33.4316   50.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4705   32.9730   52.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4557   33.8975   55.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1124   34.3568   53.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3639   32.8289   50.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6031   34.4489   49.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9451   33.2548   49.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 10  1  1  0
 17 11  1  0
 10  5  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-6203338592

> <smiles>
COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.89938

> <delta_g>
-11.822

$$$$
MCULE-1377052954
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   19.4145   30.7174   55.6702 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9271   29.9672   54.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5812   30.3942   53.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8947   28.6285   55.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2837   28.5577   56.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3262   27.4645   57.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7314   27.7012   58.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0848   28.9614   58.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0241   30.0753   58.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6118   29.8480   56.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5509   32.1506   55.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7833   33.9990   53.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4466   33.4948   54.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2218   33.1999   55.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9670   32.7612   56.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9087   32.6240   55.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1367   32.9254   53.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3911   33.3645   53.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3528   27.5219   54.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2815   27.9618   53.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0244   26.9496   52.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1949   25.8795   52.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7475   25.6717   53.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8800   25.0513   51.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2826   23.7537   51.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7123   23.3778   49.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9614   24.4413   49.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0555   25.4419   50.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876   26.7223   50.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7868   26.8439   59.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4072   29.0721   59.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2921   31.0819   58.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3901   32.5018   56.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8054   32.5616   54.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4056   34.2337   54.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2793   33.2262   53.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6454   34.9069   53.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0392   33.3142   56.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8085   32.5214   57.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3196   32.8150   53.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5500   33.6096   52.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1691   27.0309   53.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8817   26.8343   54.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3482   28.1620   53.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6471   28.8643   52.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4666   27.0316   51.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9365   23.1245   51.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8451   22.4154   49.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3847   24.4836   48.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795   27.1212   51.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0344   27.4243   49.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4418   26.5935   49.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 10  1  1  0
 28 24  1  0
 10  5  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-1377052954

> <smiles>
Cc1ccc(Cn2c(=O)n(CCNC(=O)c3cccn3C)c3ncccc32)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58547

> <delta_g>
-22.113

$$$$
MCULE-6865434401
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   23.5662   32.1169   58.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7612   32.8946   57.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9905   33.5521   56.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4354   33.2657   58.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   32.3340   58.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3262   31.0176   58.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6599   30.8041   60.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5463   29.4932   60.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1183   28.8036   59.2238 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9873   29.7102   58.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5124   29.2928   56.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4385   30.2299   55.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9864   29.8516   54.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5971   28.5345   54.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6557   27.5979   55.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1076   27.9807   56.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1297   27.0518   57.6354 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1665   33.2632   55.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8597   33.3544   54.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5680   33.0378   53.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2607   33.1451   52.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2556   33.5758   51.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5114   33.8951   52.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8443   33.7994   53.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3402   34.3036   51.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4645   34.1938   49.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1364   33.7413   50.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3165   34.2570   56.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5497   33.2282   59.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1743   34.2737   58.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3389   32.8308   58.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4010   32.1293   56.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9734   31.5875   60.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7393   31.2722   56.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9379   30.5942   53.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2449   28.2356   53.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3460   26.5583   55.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9548   33.9884   56.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5020   32.2408   56.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7938   32.7023   54.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2587   32.8941   52.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8524   34.0640   53.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3857   35.1828   49.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9023   33.4420   49.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 10  6  1  0
 16 11  1  0
 24 19  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 24 42  1  0
 26 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-6865434401

> <smiles>
O=C(CCc1conc1-c1ccccc1F)NCc1ccc2c(c1)OCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.58044

> <delta_g>
-11.182

$$$$
MCULE-5816559361
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   18.6941   29.9014   52.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0362   28.7615   52.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0911   28.2676   53.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7754   29.1406   54.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1882   30.2158   53.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1357   29.1235   55.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0814   27.9237   56.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4238   27.8859   57.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8278   29.0235   58.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1463   28.9360   59.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376   30.0631   60.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6292   31.2989   59.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2985   31.3857   58.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878   30.2386   57.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433   30.2806   56.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9473   30.8422   50.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465   29.6453   50.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3975   30.7335   50.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0513   31.9370   50.4330 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4599   32.0196   50.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2102   32.6800   51.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4050   33.3759   51.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0800   34.0038   52.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5587   33.9428   53.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2076   34.5481   54.3468 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3730   33.2672   53.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6963   32.6384   52.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7665   27.0001   55.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3708   26.9286   58.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7988   29.9927   61.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9540   32.1868   60.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3589   32.3524   57.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5950   31.2362   55.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7332   31.8686   51.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2984   30.5993   50.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5165   32.8097   50.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8568   31.0053   49.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5890   32.6198   49.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8110   33.4266   49.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0190   34.5438   51.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9707   33.2283   54.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7544   32.1067   52.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4  5  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5  1  1  0
 27 21  1  0
 15  6  1  0
 14  9  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-5816559361

> <smiles>
O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.71351

> <delta_g>
-10.091

$$$$
MCULE-4554403574
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   21.7317   32.3483   57.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8965   32.6011   56.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2225   32.9510   56.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8590   32.9377   57.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8643   32.5336   58.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8598   33.3110   54.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3776   33.1671   53.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3740   33.6634   52.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4097   34.0850   53.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1021   33.8734   54.8446 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4066   33.7607   51.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6156   33.6645   50.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6216   33.7635   49.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4298   33.9579   48.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2255   34.0542   49.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2102   33.9564   50.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5146   31.9179   58.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2008   28.7756   56.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4360   27.8079   57.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186   28.1679   58.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3714   29.4941   58.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1480   30.4775   57.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5560   30.1046   56.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7006   29.6332   54.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6375   28.5607   55.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4091   32.7477   53.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5588   33.5112   51.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5711   33.6876   48.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4401   34.0353   47.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2854   34.2075   48.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2575   34.0330   51.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6747   32.5575   57.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7248   32.0108   59.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1625   26.7594   57.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1999   27.4012   59.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8271   29.7692   59.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3682   30.8701   55.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7568   30.5880   54.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5935   29.5178   53.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8003   29.6233   53.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  1  0
  9 10  2  0
  3  4  2  0
  4  5  1  0
 22 23  2  0
 23 18  1  0
  5  1  1  0
 10  6  1  0
 16 11  1  0
  7 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-4554403574

> <smiles>
COc1cccc(Cc2nc(-c3cn(-c4ccccc4)nn3)no2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.34183

> <delta_g>
-13.558

$$$$
MCULE-4716534244
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.9930   32.5688   57.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0704   32.8580   56.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4231   33.0079   56.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1616   32.8188   57.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2066   32.5252   58.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9833   33.3432   55.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4420   33.1388   53.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3792   33.6381   52.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4365   34.1213   53.6639 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2014   33.9443   54.9583 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3376   33.6854   51.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1157   33.7215   50.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1011   33.7677   49.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2973   33.7782   48.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5143   33.7425   49.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5383   33.6961   50.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   32.2793   58.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8101   30.8260   59.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0212   28.1962   56.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4729   27.6878   57.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0576   28.5384   58.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2011   29.9064   58.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7423   30.4128   56.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1590   29.5610   55.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3571   28.1021   53.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4336   27.4784   55.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4738   32.6779   53.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1691   33.7135   51.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1415   33.7959   48.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2803   33.8147   47.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4578   33.7509   48.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5011   33.6678   51.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8952   32.4610   58.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8205   32.9360   59.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2326   30.7502   60.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8549   30.5209   59.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3693   26.6146   57.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4079   28.1281   59.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8413   31.4861   56.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8040   29.9701   55.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2241   29.1863   54.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2855   27.9106   53.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5025   27.6919   53.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  1  0
  9 10  2  0
  3  4  2  0
  4  5  1  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5  1  1  0
 10  6  1  0
 16 11  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-4716534244

> <smiles>
COc1ccc(CCc2nc(-c3cn(-c4ccccc4)nn3)no2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.8904

> <delta_g>
-15.152

$$$$
MCULE-1675682873
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   21.7298   32.3107   57.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8976   32.5814   56.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2244   32.9287   56.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8587   32.8981   57.3301 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8612   32.4846   58.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8650   33.3048   54.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3861   33.1776   53.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3850   33.6843   52.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4187   34.0941   53.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1077   33.8667   54.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4229   33.8012   51.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6265   33.6507   50.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6407   33.7702   49.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4607   34.0389   48.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2726   34.1867   49.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1406   34.4449   48.6448 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2387   34.0713   50.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5112   31.8728   58.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   28.7693   56.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201   27.7869   57.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0235   28.1169   58.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3793   29.4381   58.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1388   30.4376   57.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5210   30.0933   56.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0823   28.7760   54.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5614   28.3097   55.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4184   32.7625   53.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5596   33.4385   51.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5850   33.6518   48.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4696   34.1334   47.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2892   34.1911   51.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6739   32.5211   57.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7215   31.9462   59.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1444   26.7418   57.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2183   27.3351   59.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8509   29.6982   59.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3188   30.8730   55.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8895   29.4986   54.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4793   27.9259   53.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2812   29.2643   53.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8  9  1  0
  9 10  2  0
  3  4  2  0
  4  5  1  0
 23 24  2  0
 24 19  1  0
  5  1  1  0
 10  6  1  0
 17 11  1  0
  7 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 24 37  1  0
 25 38  1  0
 25 39  1  0
 25 40  1  0
M  END
> <name>
MCULE-1675682873

> <smiles>
COc1cccc(Cc2nc(-c3cn(-c4cccc(F)c4)nn3)no2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.65329

> <delta_g>
-13.948

$$$$
MCULE-8955552174
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   23.3407   32.9291   56.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0119   32.6054   56.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9212   32.2649   57.5464 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1073   32.3921   58.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9916   32.7940   57.2645 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4158   33.6691   52.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5049   33.1454   53.6130 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0377   33.3610   54.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2255   33.9847   54.8643 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4793   34.1921   53.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4206   34.0406   47.2370 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4268   33.9510   48.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6296   33.7568   49.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6392   33.6627   50.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4436   33.7627   51.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2406   33.9592   50.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2318   34.0532   49.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7403   31.8605   58.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2183   30.5268   57.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5625   30.4103   56.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0839   29.1720   56.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2556   28.0388   56.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9048   28.1512   58.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0692   27.0615   58.9158 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3862   29.3776   58.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2119   32.6185   55.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5695   33.6775   48.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5912   33.5090   51.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2948   34.0399   51.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2854   34.2070   48.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963   31.7856   59.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9564   32.6146   58.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243   31.3016   55.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5717   29.0922   55.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8800   27.0625   56.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8985   29.4465   59.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  3  4  1  0
  4  5  2  0
  8  9  2  0
  9 10  1  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10  6  1  0
  5  1  1  0
 25 19  1  0
  2 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 25 36  1  0
M  END
> <name>
MCULE-8955552174

> <smiles>
Fc1ccc(-c2nc(-c3cn(Cc4cccc(F)c4)nn3)no2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.24157

> <delta_g>
-14.55

$$$$
MCULE-6103299550
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
   21.7679   32.3046   57.4113 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9060   32.7154   56.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2603   32.9265   55.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8813   32.6599   57.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9527   32.2850   58.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0022   33.3662   54.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2063   33.9522   54.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4828   34.1755   53.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4119   33.7007   52.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4717   33.1938   53.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4629   33.8209   51.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   33.6264   50.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6711   33.7485   49.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5013   34.0666   48.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3245   34.2595   49.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1991   34.5656   48.5814 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2944   34.1404   50.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   31.9646   58.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6269   28.4100   55.3675 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2042   28.7845   56.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4425   27.8353   57.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0435   28.2239   58.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4028   29.5600   58.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1639   30.5215   57.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5567   30.1174   56.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1203   32.8473   55.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5791   33.3750   51.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6089   33.5934   48.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5091   34.1643   47.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3511   34.2974   51.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7319   32.6076   57.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7155   32.1191   59.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1589   26.7849   57.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2352   27.4793   59.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8769   29.8612   59.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3594   30.8546   55.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 10  2  0
  3  4  1  0
  4  5  2  0
 24 25  2  0
 25 20  1  0
  5  1  1  0
 10  6  1  0
 17 11  1  0
  2 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 18 31  1  0
 18 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
 25 36  1  0
M  END
> <name>
MCULE-6103299550

> <smiles>
Fc1cccc(Cn2cc(-c3noc(-c4cccc(F)c4)n3)nn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.44845

> <delta_g>
-15.415

$$$$
MCULE-7641699454
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   24.3077   33.6192   52.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3977   33.1347   53.8072 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9748   33.3233   55.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1857   33.9003   55.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4102   34.0978   53.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5509   33.9456   49.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3523   33.8934   48.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1270   33.7527   49.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1027   33.6620   50.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2973   33.7117   51.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5185   33.8543   50.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4811   34.1722   47.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6715   34.0856   48.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386   33.7170   48.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9681   34.6998   47.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2940   32.9185   56.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9618   32.6289   56.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8877   32.3254   57.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0965   32.3950   58.3745 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9699   32.7676   57.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7217   31.9153   58.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2594   30.5348   58.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4260   29.4459   59.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0009   28.1666   58.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4057   27.9625   57.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2407   29.0374   56.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6684   28.8404   55.3514 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   30.3154   56.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3732   33.9644   47.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1414   33.5508   51.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4586   33.8943   51.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4983   34.6192   47.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2708   34.7997   46.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5271   33.1646   46.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8964   35.6990   48.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8725   34.6446   46.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0808   34.5161   46.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1486   32.6399   55.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9756   31.9147   59.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9071   32.6241   58.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8952   29.6013   60.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1363   27.3210   59.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0690   26.9577   57.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5214   31.1540   56.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 18 19  1  0
 19 20  2  0
  3  4  2  0
  4  5  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 20 16  1  0
 28 22  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END
> <name>
MCULE-7641699454

> <smiles>
COc1cc(OC)cc(-c2nc(-c3cn(Cc4cccc(F)c4)nn3)no2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.63891

> <delta_g>
-15.306

$$$$
MCULE-4880307117
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   20.6749   32.9136   54.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6741   32.7799   55.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0420   32.9920   55.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5151   32.7278   56.9707 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4955   32.3418   57.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3920   32.3458   56.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9523   33.4212   54.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1797   33.9151   54.8579 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6457   34.1668   53.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6493   33.7960   52.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5849   33.3316   53.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7446   33.8983   51.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8850   34.4654   50.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4593   34.2930   49.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6526   33.6268   49.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8166   33.3925   50.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1173   31.9511   57.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9224   30.4541   57.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3647   29.8166   56.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1738   28.4337   56.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5304   27.6743   57.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746   28.2962   58.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2660   29.6785   58.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6749   33.0474   55.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9225   33.7866   53.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6843   32.0062   53.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9286   34.9608   50.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0309   34.6292   48.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3503   33.3346   48.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6222   32.9099   51.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0766   32.3072   58.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3179   32.3977   56.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0756   30.4111   55.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7412   27.9428   55.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3823   26.5843   57.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3538   27.6970   59.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6896   30.1645   59.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  6  2  1  0
 23 18  1  0
 11  7  1  0
 16 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END
> <name>
MCULE-4880307117

> <smiles>
Cc1c(-c2noc(-c3ccc[nH]3)n2)nnn1Cc1ccccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.75684

> <delta_g>
-15.391

$$$$
MCULE-1494837871
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.6572   32.9500   54.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7269   32.9053   55.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0925   33.1240   55.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6509   32.9576   56.9602 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868   32.6295   57.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5340   32.5732   57.1129 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9318   33.4738   54.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2036   33.8915   54.6618 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5656   34.0997   53.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4718   33.7861   52.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4437   33.3959   53.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5972   33.9235   51.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4776   34.2173   50.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6074   34.3471   48.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8622   34.1779   48.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9685   33.8940   49.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8102   33.7741   50.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3054   32.2175   57.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0434   30.7296   57.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4904   30.1239   56.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2576   28.7483   56.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5825   27.9743   57.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3600   26.6540   57.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1387   28.5496   58.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3726   29.9255   58.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6767   32.9910   55.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7875   33.8435   54.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7125   32.0488   54.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4930   34.3461   50.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7354   34.5780   48.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9634   34.2804   47.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7009   33.5432   51.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3833   32.5411   58.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4710   32.7189   57.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2395   30.7390   55.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8196   28.2800   55.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3934   27.9242   59.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8173   30.3828   59.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6  2  1  0
 25 19  1  0
 11  7  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
 21 36  1  0
 24 37  1  0
 25 38  1  0
M  END
> <name>
MCULE-1494837871

> <smiles>
Cc1c(-c2noc(-c3cccnc3)n2)nnn1Cc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.59954

> <delta_g>
-15.237

$$$$
MCULE-2198087286
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   20.7601   32.9702   54.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7710   32.8905   55.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1361   33.1218   55.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6255   32.9110   56.8732 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6141   32.5681   57.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4950   32.5754   56.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0343   33.5338   54.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2601   34.0436   54.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7099   34.2689   53.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7060   33.8695   52.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6557   33.4108   53.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7778   33.9381   51.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9292   34.5216   50.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4748   34.2945   48.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6400   33.5796   49.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8155   33.3685   50.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2222   32.2440   57.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9935   30.7519   57.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   30.0410   58.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0714   28.6639   58.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5494   27.9966   57.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3395   26.6756   57.8063 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2395   28.6804   56.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4573   30.0571   56.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7565   33.0493   54.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9569   33.8556   53.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8157   32.0649   53.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9993   35.0639   50.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0465   34.6278   47.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3110   33.2384   48.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6055   32.8600   50.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2094   32.6526   58.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4216   32.6805   56.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6999   30.5725   59.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3103   28.1101   59.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8251   28.1404   55.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2076   30.6027   55.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  6  2  1  0
 24 18  1  0
 11  7  1  0
 16 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 23 36  1  0
 24 37  1  0
M  END
> <name>
MCULE-2198087286

> <smiles>
Cc1c(-c2noc(-c3ccc[nH]3)n2)nnn1Cc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.97785

> <delta_g>
-13.77

$$$$
MCULE-2931151018
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.7040   32.9979   54.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7867   32.9522   55.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1520   33.1634   55.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7271   32.9998   56.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7732   32.6809   57.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6104   32.6276   57.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9765   33.5043   54.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2408   33.9445   54.5428 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5908   34.1318   53.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4960   33.7847   52.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4775   33.3916   53.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6154   33.8980   51.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4962   34.1671   50.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6517   34.2680   48.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9139   34.0980   48.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9745   33.8329   49.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8553   33.7291   50.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3895   32.2831   57.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1197   30.7964   57.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4226   29.9999   58.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1639   28.6285   58.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5965   28.0515   57.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3473   26.7357   57.7001 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2804   28.8205   56.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5381   30.1926   56.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7299   33.0390   55.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8266   33.8917   54.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7509   32.0970   54.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5068   34.2976   50.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7848   34.4800   48.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0666   34.1721   47.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9724   33.6990   48.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4830   32.6139   58.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5508   32.7849   57.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8667   30.4611   59.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4078   28.0087   59.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8295   28.3507   55.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2842   30.8046   55.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6  2  1  0
 25 19  1  0
 11  7  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
 21 36  1  0
 24 37  1  0
 25 38  1  0
M  END
> <name>
MCULE-2931151018

> <smiles>
Cc1c(-c2noc(-c3ccccn3)n2)nnn1Cc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.58646

> <delta_g>
-14.084

$$$$
MCULE-8605535801
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.5959   32.8974   54.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6716   32.7539   55.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0400   32.9566   55.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6042   32.6821   56.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6408   32.3014   57.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4823   32.3197   57.1160 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8770   33.3847   54.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1099   33.8985   54.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4864   34.1505   53.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4388   33.7628   52.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4270   33.2855   53.3435 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5877   33.9274   51.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4961   34.3068   50.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6483   34.4621   49.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8967   34.2318   48.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9762   33.8647   49.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7966   33.7218   50.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2530   31.9274   57.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9990   30.4428   57.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3171   29.5834   58.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0746   28.2101   58.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5049   27.6801   57.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1807   28.5276   56.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6295   28.0208   55.3432 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4176   29.8971   56.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6303   33.0262   55.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7978   33.7766   54.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5603   31.9961   54.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5159   34.4828   50.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7984   34.7599   48.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0156   34.3546   47.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6654   33.4232   51.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3258   32.2033   58.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4178   32.4479   57.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7620   29.9966   59.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3335   27.5481   59.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3134   26.5998   57.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1486   30.5514   55.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  6  2  1  0
 25 19  1  0
 11  7  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 25 38  1  0
M  END
> <name>
MCULE-8605535801

> <smiles>
Cc1c(-c2noc(-c3cccnc3)n2)nnn1Cc1cccc(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.71576

> <delta_g>
-16.877

$$$$
MCULE-3277183981
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   20.7236   32.8949   54.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7639   32.7015   55.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1338   32.9038   55.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6554   32.5720   56.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6599   32.1818   57.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5197   32.2788   57.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0089   33.3914   54.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2006   33.9713   54.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6402   34.2495   53.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6655   33.8062   52.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6429   33.2721   53.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7379   33.9070   51.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8654   34.4685   50.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4248   34.2933   49.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6219   33.6308   49.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8033   33.4010   50.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2591   31.9184   57.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9981   30.4325   57.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3066   29.6114   58.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0579   28.2365   58.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4923   27.6684   57.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1776   28.4784   56.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6289   27.9322   55.3812 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4208   29.8479   56.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7529   33.0754   55.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9865   33.7596   54.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6582   31.9935   54.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9104   34.9619   50.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9841   34.6252   48.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3106   33.3379   48.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6151   32.9217   51.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2864   32.2339   58.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4508   32.4242   57.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7484   30.0550   59.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3088   27.6033   59.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2964   26.5868   57.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604   30.4732   55.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  6  2  1  0
 24 18  1  0
 11  7  1  0
 16 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 24 37  1  0
M  END
> <name>
MCULE-3277183981

> <smiles>
Cc1c(-c2noc(-c3ccc[nH]3)n2)nnn1Cc1cccc(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.07383

> <delta_g>
-13.837

$$$$
MCULE-8054942048
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   24.6239   33.8265   52.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6263   33.3450   53.2476 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0738   33.5102   54.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2924   34.0640   54.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6606   34.2768   53.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2664   33.1043   55.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8974   32.9821   55.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6972   32.5613   57.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8601   32.4523   57.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8348   32.7780   56.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4372   32.2869   57.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1174   30.8114   57.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5594   30.2062   56.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604   28.8431   56.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   28.0831   57.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2332   26.7748   57.7093 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0722   28.6604   58.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3719   30.0240   58.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4976   34.1659   50.4655 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7210   33.9182   51.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7850   33.7876   50.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1521   36.4024   46.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4901   35.3715   46.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5905   34.4540   46.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0037   33.4809   47.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3210   33.4128   48.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2315   34.3131   49.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8145   35.2856   48.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1432   33.1779   54.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998   32.6376   58.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6388   32.8124   57.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3572   30.8112   55.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8223   28.3736   55.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2724   28.0462   59.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8095   30.4839   59.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6850   34.2524   51.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6376   37.1584   46.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9077   35.9168   45.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3962   36.8874   45.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3457   34.5009   45.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2898   32.7655   46.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8509   32.6437   49.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5373   35.9937   48.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 19  1  0
 19 20  1  0
 20 21  2  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  8  9  1  0
  9 10  2  0
  3  4  2  0
  4  5  1  0
 27 28  2  0
 28 23  1  0
  5  1  1  0
 10  6  1  0
 18 12  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-8054942048

> <smiles>
Cc1cccc(NC(=O)c2nc(-c3cn(Cc4ccc(F)cc4)nn3)no2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.23263

> <delta_g>
-14.917

$$$$
MCULE-5138492399
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   24.6188   33.8276   52.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6190   33.3622   53.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0799   33.5175   54.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3059   34.0562   54.6494 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6677   34.2626   53.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2764   33.1204   55.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9069   33.0152   55.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7104   32.6229   57.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8788   32.4687   57.7529 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8507   32.7802   56.9030 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4539   32.3357   57.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1318   30.8611   57.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3942   30.0512   58.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0942   28.6886   58.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5345   28.1332   57.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2468   26.8254   57.6594 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2683   28.9147   56.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5661   30.2785   56.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4746   34.1368   50.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7062   33.9181   51.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7689   33.8098   50.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1171   32.8055   46.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0957   33.6567   47.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3094   33.4612   48.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2003   34.2732   49.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8737   35.2984   48.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6567   35.5093   47.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7690   34.6930   46.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5644   34.9158   45.0722 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.1498   33.2034   55.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5235   32.6628   58.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6530   32.8746   57.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8390   30.4946   59.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2996   28.0587   59.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252   28.4611   55.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3567   30.8998   55.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627   34.2077   51.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4855   32.2561   46.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4844   33.4455   45.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6633   32.0902   45.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7692   32.6594   48.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5793   35.9422   48.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1860   36.3178   46.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  8  9  1  0
  9 10  2  0
  3  4  2  0
  4  5  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 23  1  0
  5  1  1  0
 10  6  1  0
 18 12  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-5138492399

> <smiles>
Cc1cc(NC(=O)c2nc(-c3cn(Cc4ccc(F)cc4)nn3)no2)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.22117

> <delta_g>
-14.394

$$$$
MCULE-3581478482
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   23.7260   33.2593   55.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1033   33.1232   54.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0907   33.4585   53.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2646   33.7827   54.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0235   33.6505   55.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8590   33.4471   52.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4993   34.3693   51.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540   34.3069   49.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4246   33.4096   49.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7824   32.5209   50.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9971   32.5123   51.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9249   31.5646   49.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6085   30.6785   48.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5891   29.7155   47.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8926   28.9494   48.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   29.8285   49.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1673   30.7850   50.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8059   33.2674   56.9725 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1678   33.0320   56.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8203   32.6607   57.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0213   32.9179   58.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3928   27.3248   57.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7970   28.7730   57.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3849   29.2844   59.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7722   30.6224   59.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5751   31.4817   58.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9970   30.9719   56.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6023   29.6263   56.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9796   29.1264   55.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1803   35.1250   51.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7642   35.0308   49.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4871   31.7679   52.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0728   31.2887   47.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3828   30.0972   49.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8570   30.2999   47.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358   29.0163   47.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4658   30.4195   49.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6951   29.2155   50.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5977   31.4725   51.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8695   30.2022   51.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3359   33.7080   56.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1363   33.5695   58.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6393   33.0500   59.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2858   26.9416   58.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4334   27.2283   57.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1636   26.7454   57.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5426   28.6221   59.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2357   31.0040   60.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8497   31.6376   56.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1424   28.4543   55.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6083   29.9801   54.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7328   28.5793   54.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10 11  2  0
  3  4  2  0
  4  5  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 23  1  0
  5  1  1  0
 11  6  1  0
 17 12  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-3581478482

> <smiles>
Cc1ccc(CNC(=O)c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.13956

> <delta_g>
-16.321

$$$$
MCULE-3838296097
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   22.2057   33.2255   57.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4289   32.7383   57.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2842   32.8171   56.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5795   33.3563   55.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2779   33.6154   56.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2029   33.5947   54.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4074   34.1643   54.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5707   34.1741   52.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464   33.6046   52.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5786   33.2296   53.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3737   33.4957   50.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2579   34.6571   50.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1892   34.5388   48.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2277   33.3579   48.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3402   32.2475   48.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157   32.2632   50.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0429   33.3236   58.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4795   31.0771   57.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3846   31.9823   58.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778   31.7744   59.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0912   30.1942   55.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3409   29.2970   56.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8750   27.9711   56.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0659   27.0931   57.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7250   27.5298   58.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1944   28.8437   58.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0116   29.7412   57.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6672   32.3327   58.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4734   34.0428   55.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2221   35.6463   50.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0982   35.4584   48.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3739   31.2735   48.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5068   31.3257   50.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3054   33.9812   57.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3855   33.7238   59.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9490   31.4188   56.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8119   31.1979   55.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0050   30.2607   54.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744   29.7791   54.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3528   27.6233   55.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6966   26.0589   57.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8780   26.8398   59.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7155   29.1777   59.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  2  0
  4  5  2  0
 27 22  1  0
  5  1  1  0
 10  6  1  0
 16 11  1  0
  2 28  1  0
  5 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-3838296097

> <smiles>
Cc1ccccc1NC(=O)Cn1cnc(-c2noc(-c3ccncc3)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.45607

> <delta_g>
-12.169

$$$$
MCULE-6427391804
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.5727   31.4872   57.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9770   31.5077   55.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2532   30.3376   55.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4044   29.6150   56.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2156   30.3143   57.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6774   29.9148   59.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4204   29.8654   54.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7684   30.6552   53.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1369   29.7467   53.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4764   28.4977   53.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2680   28.5147   54.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9335   27.3697   52.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6068   26.1493   53.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0878   25.1089   52.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9094   25.3197   51.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2107   26.4794   50.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7141   27.4725   51.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4295   32.5332   57.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2445   33.1248   55.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5986   32.8729   56.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7415   32.8584   57.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6859   33.9926   52.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3612   33.5818   51.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5744   33.3017   53.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1022   33.4291   54.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4280   33.8390   54.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2162   34.1197   53.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8985   33.5159   49.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3437   34.2335   50.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0588   32.2909   55.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0762   30.4349   59.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613   28.8277   59.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7365   30.1862   59.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7592   26.0105   54.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8265   24.1441   53.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   24.4972   50.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9664   28.4252   50.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8265   32.2006   58.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8149   33.4410   57.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2382   33.0853   55.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9308   33.4770   50.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5314   32.9784   52.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8602   33.9433   55.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2598   34.4423   53.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3438   32.6218   50.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2405   34.1589   49.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7669   33.2119   49.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  5  1  1  0
 11  7  1  0
 17 12  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-6427391804

> <smiles>
COc1ccc(NC(=O)Cn2cc(-c3noc(-c4cccnc4)n3)nc2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.57761

> <delta_g>
-10.582

$$$$
MCULE-3612934718
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.1249   30.3101   57.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2066   29.2690   58.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6922   28.1772   58.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3105   28.5671   56.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7197   27.8756   55.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4296   28.5278   54.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361   29.9649   54.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2904   30.6195   55.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5700   29.9199   56.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8327   27.7679   53.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1429   26.6410   53.6504 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8061   26.3421   52.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0218   25.1486   51.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2432   27.2173   51.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9196   28.1583   52.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5916   31.6808   58.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5158   32.5817   56.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8196   31.9834   57.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9376   31.7071   57.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0755   33.7042   52.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5614   33.7062   54.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7353   33.3416   55.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4112   32.9663   55.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9271   32.9542   53.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7508   33.3185   52.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2328   34.0502   50.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9728   34.0815   51.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4961   26.8024   55.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5106   30.5040   53.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194   31.6927   55.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6860   24.6376   52.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1464   25.4519   51.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6476   24.4655   51.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8460   31.7505   59.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7968   32.4061   57.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5184   32.7675   55.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6044   33.9976   54.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1335   33.3512   56.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8864   32.6546   53.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3541   33.3015   51.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1494   34.0044   50.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4690   34.9591   49.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5449   33.1645   49.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8127   33.3725   51.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3300   35.1083   52.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-3612934718

> <smiles>
CCc1ccc(NC(=O)Cc2nnc3cc(-c4nc(C)no4)ccn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.63526

> <delta_g>
-11.132

$$$$
MCULE-8702157847
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   18.3690   28.6374   54.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6100   30.0802   54.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1594   30.8066   55.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4965   30.1743   56.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0612   30.6422   57.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2115   29.6425   58.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7312   28.5006   57.8353 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3018   28.8195   56.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7155   28.0514   55.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9892   25.0735   52.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7586   26.3014   52.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1637   27.1211   51.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8348   28.1237   52.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7786   27.8209   53.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1142   26.6904   53.5825 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4748   32.0441   57.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7090   32.3367   56.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8271   32.2131   57.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4116   32.7441   55.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3193   33.0672   54.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9034   32.8238   53.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7411   33.1112   52.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0167   33.6370   52.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9206   33.9798   51.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4175   33.8840   53.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6308   34.4055   54.0384 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5880   33.6011   54.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3388   30.5651   53.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3394   31.8838   55.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5422   26.9748   55.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971   24.6073   53.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   25.3253   51.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6092   24.3715   51.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617   32.7244   57.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6985   32.1920   58.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4115   32.8198   55.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9047   32.4010   53.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3940   32.9225   51.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8825   34.3446   51.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0901   33.0835   50.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4531   34.7631   50.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9345   33.7990   55.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-8702157847

> <smiles>
Cc1noc(-c2ccn3c(CC(=O)Nc4ccc(C)c(F)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.78577

> <delta_g>
-11.194

$$$$
MCULE-4001747727
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.8468   30.7636   57.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1176   29.8280   57.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6856   28.6232   57.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1641   28.8408   56.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5735   27.9774   55.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1148   28.4689   54.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2372   29.9117   53.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7916   30.7286   54.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2470   30.1908   55.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284   27.5401   53.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8333   26.4484   53.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5106   25.9353   52.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9621   26.6437   51.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6329   27.6999   51.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7179   24.6936   52.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1446   23.8924   50.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1703   32.2026   57.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5207   32.9794   55.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5522   32.4512   56.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5496   32.1959   57.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7123   33.6062   52.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8872   33.9897   52.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9325   34.0265   54.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8028   33.6843   55.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6162   33.3014   54.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5784   33.2698   53.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0382   33.5381   50.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6508   33.5831   50.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4880   26.9014   55.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8738   30.3218   52.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8837   31.8066   54.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8503   24.0707   52.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6649   24.9808   51.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6386   22.9649   51.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2592   23.6441   50.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8447   24.4885   50.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1545   32.4862   58.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4275   32.8045   56.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5862   33.1583   54.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7777   34.2629   52.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8590   34.3254   54.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8454   33.7158   56.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6493   32.9779   52.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7963   33.5135   50.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1317   32.6365   49.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1899   34.4318   49.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1335   34.4889   50.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1096   32.6757   50.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 15 16  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-4001747727

> <smiles>
CCc1cccc(NC(=O)Cc2nnc3cc(-c4nc(CC)no4)ccn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.71548

> <delta_g>
-14.999

$$$$
MCULE-5896656217
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.1879   30.4360   57.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2133   29.4229   58.7239 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6731   28.3268   58.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3323   28.6861   56.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7391   27.9738   55.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4979   28.5930   54.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8605   30.0133   54.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   30.6871   55.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454   30.0222   56.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958   27.8327   53.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2135   26.7053   53.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8538   26.3779   52.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2731   27.2340   51.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9584   28.1943   52.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650   25.1650   52.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4249   25.2419   50.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6977   31.7997   58.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6064   32.6896   56.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9142   32.0522   57.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0279   31.7067   57.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1265   33.7285   52.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7896   33.3697   52.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9795   33.0327   53.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4896   33.0458   55.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8256   33.3943   55.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6381   33.7316   54.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2229   34.1415   50.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0088   34.0763   51.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744   26.9135   55.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6747   30.5246   53.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6876   31.7475   55.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7315   24.2905   52.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2581   25.0816   52.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380   25.3725   50.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8439   26.0962   50.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6296   24.3127   50.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9778   31.8841   59.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9175   32.5414   57.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155   32.9319   55.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3724   33.3524   51.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9290   32.7540   53.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2440   33.4042   56.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6907   34.0021   54.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1497   34.2305   50.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5496   35.0156   49.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4011   33.2255   49.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7921   33.3099   51.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4463   35.0685   51.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 15 16  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-5896656217

> <smiles>
CCc1ccc(NC(=O)Cc2nnc3cc(-c4nc(CC)no4)ccn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.71717

> <delta_g>
-12.364

$$$$
MCULE-8123339138
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   18.2570   28.5500   54.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4406   29.9923   54.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   30.7725   54.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4132   30.1963   56.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0094   30.7257   57.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2289   29.7639   58.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7637   28.5855   57.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2742   28.8450   56.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   28.0198   55.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5952   26.1147   52.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0417   26.8436   51.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7379   27.8729   51.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530   27.6771   53.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9473   26.5877   53.5975 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1931   24.1010   50.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7790   24.8911   52.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3847   32.1482   57.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7128   32.3887   56.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7641   32.1154   57.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5746   32.9304   55.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5973   33.2484   54.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8993   33.5954   54.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8582   33.8932   54.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5143   33.8419   52.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4343   34.1272   51.7376 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2281   33.4967   52.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2703   33.1988   53.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1137   30.4324   53.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428   31.8494   54.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5413   26.9443   55.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6828   23.1666   51.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026   23.8654   50.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8936   24.6993   50.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7233   25.1819   52.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9327   24.2494   53.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6126   32.7904   57.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4717   32.3868   58.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113   33.1233   55.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1711   33.6344   56.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8810   34.1670   54.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9650   33.4580   51.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2504   32.9228   52.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-8123339138

> <smiles>
CCc1noc(-c2ccn3c(CC(=O)Nc4ccc(F)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.57847

> <delta_g>
-11.628

$$$$
MCULE-9556855299
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.1679   28.3873   54.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3479   29.8324   54.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9137   30.5996   55.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3260   30.0079   56.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9249   30.5237   57.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1487   29.5511   58.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6838   28.3790   57.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   28.6529   56.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5866   27.8424   55.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5161   25.9684   52.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9954   26.7030   51.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6870   27.7183   51.9557 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5657   27.5101   53.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8399   26.4271   53.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1292   23.9810   50.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7004   24.7499   52.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2986   31.9445   57.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5670   32.2221   56.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6645   32.0347   57.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3234   32.6950   55.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2729   33.0244   54.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9316   32.7437   53.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8151   33.0344   52.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0626   33.6011   52.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0137   33.9481   51.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3889   33.8850   53.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5735   34.4459   53.9724 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5135   33.5991   54.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183   30.2851   53.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0485   31.6792   54.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4582   26.7642   55.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6444   23.0571   51.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2423   23.7273   50.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8111   24.6022   50.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6466   25.0445   51.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8416   24.0924   52.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4882   32.5914   57.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4655   32.1503   58.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3343   32.8205   55.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9558   32.2886   52.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5262   32.8159   51.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9645   34.2950   51.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1954   33.0583   50.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5797   34.7458   50.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8017   33.8268   55.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 21  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-9556855299

> <smiles>
CCc1noc(-c2ccn3c(CC(=O)Nc4ccc(C)c(F)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.78182

> <delta_g>
-14.22

$$$$
MCULE-3938229578
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.1719   28.4358   54.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3508   29.8776   53.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9089   30.6647   54.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3143   30.0963   56.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9042   30.6335   57.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1239   29.6771   58.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6652   28.4942   57.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1795   28.7458   56.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5840   27.9132   55.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5326   25.9803   52.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9695   26.7126   51.2545 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6551   27.7506   51.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5748   27.5556   53.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8812   26.4591   53.5144 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1617   23.9587   50.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7367   24.7431   52.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2732   32.0584   57.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6145   32.2955   56.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6539   32.0149   57.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5009   32.8429   55.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5400   33.1612   54.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7535   33.5859   55.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8294   33.9298   54.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6949   33.8479   52.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7342   34.1919   52.1414 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5029   33.4184   52.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3649   33.3689   50.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4210   33.0879   53.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0258   30.3116   53.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0428   31.7412   54.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4571   26.8382   55.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6642   23.0312   51.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2745   23.7108   50.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8539   24.5666   50.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6761   25.0161   51.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9027   24.1050   52.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5089   32.6947   56.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3383   32.3071   58.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5438   33.0407   55.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8588   33.6487   56.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7786   34.2638   54.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3596   33.0083   50.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5136   34.3764   50.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1201   32.6856   50.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4686   32.7676   52.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 21  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 27 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-3938229578

> <smiles>
CCc1noc(-c2ccn3c(CC(=O)Nc4ccc(F)c(C)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.83529

> <delta_g>
-11.936

$$$$
MCULE-4392710474
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.5178   33.4866   53.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0705   33.6415   54.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5688   33.5535   55.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4367   33.3161   56.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2246   33.1785   57.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3789   32.9856   58.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3694   32.9787   57.4671 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8058   33.1735   56.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3366   33.2618   54.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4417   33.5055   50.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6138   33.9272   50.9954 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4002   33.9714   52.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0991   33.5675   52.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4896   33.2734   51.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8970   34.0187   48.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1946   33.3039   49.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0686   31.8013   48.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3544   33.8763   48.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9054   33.2776   58.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3782   31.8780   58.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9794   31.5610   59.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4219   31.0716   57.6024 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9854   29.7361   57.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1507   28.7683   58.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848   27.4614   58.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480   27.1138   57.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8821   28.0766   56.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2681   27.7484   54.9708 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3414   29.3785   56.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3974   33.8301   53.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4891   33.6675   55.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4185   33.1469   54.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3379   34.3267   49.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1468   34.9065   48.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2801   33.3331   48.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0207   31.2305   49.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1526   31.6255   48.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9426   31.4754   48.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1369   34.2625   48.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7742   33.0819   47.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9792   34.6927   47.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0132   33.8090   59.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2041   33.8319   57.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197   31.4972   56.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6515   29.0361   59.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8224   26.7085   59.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6807   26.0887   56.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1978   30.1263   55.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-4392710474

> <smiles>
CC(C)(C)c1noc(-c2ccn3c(CC(=O)Nc4cccc(F)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.60052

> <delta_g>
-11.513

$$$$
MCULE-2431882535
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.9070   33.7178   52.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8398   33.8378   53.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4096   33.6233   54.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0765   33.2857   55.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3606   33.0139   56.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1128   32.7307   56.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9886   32.8190   54.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1609   33.1535   54.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6148   33.3837   52.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3933   34.4276   49.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6229   33.9722   49.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5715   33.6474   50.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2983   33.9371   51.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5528   34.4230   50.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4385   36.3297   47.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9548   34.9063   47.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4382   34.8084   47.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9213   33.0230   57.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5581   31.7191   58.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3602   30.7931   58.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2668   31.6600   58.8506 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7371   30.4271   59.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1244   29.5953   58.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9886   28.2079   58.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4466   27.4338   57.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0430   28.0366   56.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1841   29.4131   56.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7262   30.1890   57.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8917   34.1037   53.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1023   33.7135   55.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9114   33.2899   51.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6158   36.8515   48.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3742   36.2917   46.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6734   36.8696   46.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4213   34.2390   47.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9593   34.7775   48.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0744   35.6849   47.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901   33.8924   47.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0156   33.1241   57.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5107   33.8699   58.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6735   32.5015   58.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5516   29.8587   59.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9594   30.6671   60.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3114   27.7264   59.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3379   26.3469   57.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6132   27.4261   55.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8679   29.8884   55.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8419   31.2741   56.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-2431882535

> <smiles>
CC(C)c1noc(-c2ccn3c(CC(=O)NCc4ccccc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.90525

> <delta_g>
-12.906

$$$$
MCULE-2014873984
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   24.1849   33.8900   52.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1110   34.0297   53.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6931   33.7721   54.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3760   33.3745   54.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6731   33.0465   55.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4312   32.7423   55.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3014   32.8587   54.0939 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4635   33.2343   53.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9063   33.5042   52.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6546   34.7395   48.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8727   34.2308   48.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8395   33.8409   50.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5872   34.1503   50.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8382   34.7103   49.7556 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4573   36.8039   47.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2046   35.2983   47.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346   34.9803   47.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2308   33.0568   57.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6171   31.9160   57.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2901   30.9689   58.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2640   32.0401   58.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820   31.1037   59.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1249   29.8932   58.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2926   28.6057   58.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8664   27.4824   58.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2680   27.6323   56.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0950   28.9063   56.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5217   30.0215   57.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3452   31.2368   56.4769 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.1497   34.3465   53.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3824   33.8742   55.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2061   33.3990   51.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5282   37.2260   48.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3985   36.9856   46.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6270   37.2829   46.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8089   34.8068   46.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1981   34.8642   48.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2843   35.8018   46.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6641   34.0461   46.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3227   32.9306   57.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0008   34.0140   57.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7361   32.8018   57.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2698   30.7875   59.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6982   31.6025   59.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7630   28.4799   59.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0031   26.4775   58.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9335   26.7471   56.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6233   29.0303   55.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-2014873984

> <smiles>
CC(C)c1noc(-c2ccn3c(CC(=O)NCc4ccccc4F)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.97729

> <delta_g>
-16.421

$$$$
MCULE-1897536831
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   22.3587   33.1668   55.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1302   32.9014   55.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0957   32.9912   53.9686 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3020   33.3085   53.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8444   33.5309   52.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1546   33.8436   52.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0142   33.9486   53.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5004   33.7422   54.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1509   33.4272   54.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6366   34.0557   50.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9536   34.5205   49.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8672   34.5274   48.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0825   34.0935   49.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9427   33.7809   50.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5342   34.9826   47.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3515   35.9522   47.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7456   35.6204   46.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8329   33.1589   57.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9740   31.7866   57.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3426   31.8885   57.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1180   31.0202   58.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3588   30.5576   58.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8768   27.5870   58.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5158   28.4316   57.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9421   27.8128   56.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5947   28.5561   54.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8167   29.9284   54.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818   30.5592   56.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7264   29.8276   57.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1952   33.4485   51.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0799   34.1967   53.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1382   33.8213   55.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2452   34.0918   46.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0705   36.1826   48.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6361   36.8803   46.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4972   35.4911   46.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4451   35.9887   47.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2499   34.8709   46.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4131   36.4604   46.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4318   34.0335   57.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9317   33.2016   57.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3835   32.5930   57.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5844   30.7903   59.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1342   29.9142   58.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6418   28.1369   59.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3003   26.6505   58.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9521   27.3565   58.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7644   26.7273   56.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   28.0568   54.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5470   30.5154   54.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5606   31.6442   56.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 29 24  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-1897536831

> <smiles>
Cc1ccccc1CNC(=O)Cc1nnc2cc(-c3nc(C(C)C)no3)ccn12

> <IC50[nM]>


> <minimizedAffinity>
-10.79114

> <delta_g>
-12.937

$$$$
MCULE-1617507871
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   22.5997   33.0756   55.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3562   32.7745   55.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2270   32.8783   54.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3914   33.2415   53.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8381   33.4951   52.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1191   33.8719   52.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0458   34.0188   53.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6241   33.7758   54.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3043   33.3875   54.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5039   34.1115   50.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7444   34.5805   49.8407 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5842   34.6159   48.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8262   34.1941   49.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7849   33.8611   50.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1320   35.0898   47.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9841   36.2539   46.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6497   35.4667   47.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1583   33.0972   57.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3450   31.8160   58.2845 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6947   31.8540   58.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4782   30.9690   58.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7865   30.7640   59.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6769   29.3554   54.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1705   29.0131   56.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0356   27.7125   56.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4734   27.4001   57.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0374   28.3882   58.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1565   29.7027   58.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7236   30.0044   56.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1383   33.3846   51.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0862   34.3283   53.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3133   33.8826   55.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2653   34.2463   46.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3918   36.8108   47.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8114   35.8636   46.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3620   36.9246   46.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2951   35.5569   48.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5153   36.4276   46.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0726   34.6867   46.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8025   33.9921   57.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2573   33.1220   57.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7280   32.5436   57.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0218   31.1908   59.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5946   30.3076   59.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7753   29.9806   54.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4586   29.9063   54.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349   28.4302   54.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5814   26.9314   55.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3736   26.3725   58.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3908   28.1338   59.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8197   31.0325   56.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 28 29  2  0
 29 24  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-1617507871

> <smiles>
Cc1cccc(CNC(=O)Cc2nnc3cc(-c4nc(C(C)C)no4)ccn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.32535

> <delta_g>
-14.491

$$$$
MCULE-5002112200
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   19.1844   28.5309   56.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2567   27.4797   57.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6963   27.7184   58.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1096   29.0279   58.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5659   29.5477   60.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8086   30.8809   59.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5002   31.1517   58.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0411   30.0077   57.9148 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5845   29.7722   56.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7116   26.8564   52.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6787   27.6000   53.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5676   28.4458   52.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2547   28.9130   53.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7178   28.2975   54.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7383   27.4762   54.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5909   32.4850   57.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8430   32.5311   57.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8969   32.0710   57.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6303   33.1024   55.7988 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5790   33.3218   54.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9195   33.6327   55.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7958   33.8405   53.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3388   33.7409   52.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0033   33.4345   52.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1278   33.2273   53.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9396   26.4599   57.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7343   26.9053   59.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5501   30.5938   55.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0096   26.3167   53.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1542   27.5608   51.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2492   26.1368   51.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7061   32.6538   57.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6344   33.2679   58.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6662   33.4022   55.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2891   33.7148   56.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8507   34.0837   54.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0305   33.9037   51.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6371   33.3555   51.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0729   32.9874   53.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 25 20  1  0
  2 26  1  0
  3 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 16 32  1  0
 16 33  1  0
 19 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END
> <name>
MCULE-5002112200

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccccc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.6509

> <delta_g>
-9.558

$$$$
MCULE-4427858312
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.2206   28.6380   56.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2536   27.5413   57.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6766   27.7151   58.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1089   28.9990   58.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722   29.4557   60.0974 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8417   30.7930   59.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5321   31.1316   58.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0668   30.0246   58.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6343   29.8551   56.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8829   27.0886   52.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7874   27.8394   53.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5981   28.7995   52.7218 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2550   29.2217   53.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7753   28.4730   54.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8607   27.6102   54.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045   32.4792   58.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8995   32.4507   57.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9316   31.8819   57.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6721   33.1272   55.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5490   33.2781   54.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8563   33.7573   55.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7014   33.8881   53.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2518   33.5389   52.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9554   33.0569   52.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0919   32.9197   53.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7003   32.3992   53.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9200   26.5411   56.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6866   26.8691   59.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6299   30.7086   56.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1765   26.5023   52.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3249   27.7927   51.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4722   26.4105   51.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8009   32.7548   57.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8684   33.2199   58.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7499   33.5762   55.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2238   34.0350   56.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7249   34.2684   54.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9165   33.6425   51.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6019   32.7798   51.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2019   32.2128   54.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1267   33.1436   52.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7560   31.4611   52.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 25 20  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-4427858312

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccccc4C)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.58835

> <delta_g>
-11.139

$$$$
MCULE-8439430646
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.4599   31.1268   58.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8193   30.8749   59.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5949   29.5430   59.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1077   29.0037   58.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6993   27.6845   58.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2363   27.4190   57.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1357   28.4526   56.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5305   29.7036   56.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0041   29.9677   57.8233 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6487   28.2152   54.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6938   27.3717   54.5192 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6163   27.5311   53.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6628   26.7818   52.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744   28.4179   52.6555 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1581   28.8745   53.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5716   32.4392   57.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8026   33.2201   55.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8829   32.4875   56.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8736   31.9148   57.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0891   33.1429   51.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   33.3742   52.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7332   33.8279   52.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0572   34.0713   54.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1061   33.8754   55.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8208   33.4401   54.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5040   33.1943   53.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7601   26.8848   59.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9222   26.3924   57.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4778   30.5113   55.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9622   26.2312   52.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1023   27.4837   51.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2122   26.0713   51.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5486   33.2450   58.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7308   32.5721   57.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8913   33.6555   55.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1594   32.5573   51.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9406   34.1109   50.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8980   32.5910   50.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4846   33.9934   52.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0670   34.4195   54.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3728   34.0656   56.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4914   32.8546   53.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-8439430646

> <smiles>
Cc1cccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.67657

> <delta_g>
-10.572

$$$$
MCULE-1263557988
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2302   28.6926   56.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144   27.5524   57.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8386   27.7019   58.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1233   29.0019   58.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5354   29.4449   60.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6429   30.8117   60.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2984   31.1799   58.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9499   30.0668   58.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5084   29.9236   56.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9095   27.1883   52.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8014   27.9374   53.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5921   28.9225   52.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2370   29.3383   53.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7779   28.5548   54.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864   27.6769   54.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2513   32.5749   58.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3936   32.7839   57.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5376   32.9363   57.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9879   32.7563   56.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7832   32.9409   54.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2293   32.5596   53.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9504   32.7127   52.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2422   33.2539   52.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9919   33.4044   51.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8083   33.6443   53.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1913   34.2339   53.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0688   33.4838   54.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1973   26.5392   56.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9630   26.8239   59.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3870   30.8094   56.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2010   26.5932   52.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3533   27.8941   51.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5086   26.5186   51.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2928   32.7546   57.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3455   33.2753   59.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9865   32.5800   55.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2152   32.1346   53.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984   32.4047   51.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0502   33.6169   51.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9137   32.4726   50.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5601   34.2338   50.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4822   34.3579   54.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9034   33.5611   53.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1990   35.2135   53.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5126   33.7920   55.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-1263557988

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)c(C)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.77086

> <delta_g>
-9.105

$$$$
MCULE-2067051298
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.4864   31.1098   58.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8164   30.8520   59.6538 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5751   29.5217   59.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0982   28.9908   58.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6761   27.6784   58.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2142   27.4270   57.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1262   28.4669   56.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5347   29.7112   56.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0143   29.9600   57.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6357   28.2198   54.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6652   27.3785   54.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742   27.4961   53.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6044   26.7310   52.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4353   28.3571   52.6264 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   28.8415   53.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5682   32.4359   57.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7993   33.1281   55.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9012   32.5445   57.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9208   32.1181   57.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5325   33.4832   52.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8003   33.9166   52.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0883   34.0870   54.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1134   33.8300   55.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8412   33.4008   54.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5581   33.2348   53.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2239   34.0133   50.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2082   33.3128   51.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7255   26.8733   59.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8903   26.4051   56.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4891   30.5248   55.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9190   26.1903   53.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0289   27.4210   51.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1415   26.0107   51.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4890   33.2287   58.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7461   32.5483   57.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8511   33.3943   55.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5726   34.1237   52.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0886   34.4257   54.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3508   33.9670   56.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5550   32.9042   53.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9680   34.5265   50.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7290   33.2706   49.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7092   34.7493   49.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2119   33.7362   50.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2338   32.2380   50.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 24 25  2  0
 25 20  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-2067051298

> <smiles>
CCc1cccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.04795

> <delta_g>
-12.3

$$$$
MCULE-5473168702
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5110   31.1661   58.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8441   30.8598   59.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5977   29.5223   60.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1238   29.0339   58.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7045   27.7343   58.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2609   27.5247   57.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1930   28.6004   56.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5978   29.8318   56.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0512   30.0379   57.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7274   28.4228   54.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8386   27.5389   54.5346 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7517   27.7884   53.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8581   27.0320   52.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5421   28.7704   52.7553 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   29.1952   53.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6521   32.5029   58.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6383   33.2022   55.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8488   32.4854   57.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8680   31.8796   57.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1685   33.6590   52.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7034   33.7735   53.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8884   33.6294   54.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5263   33.3654   54.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9921   33.2409   53.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8048   33.3849   52.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2688   34.2511   50.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0525   33.7985   51.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7412   26.9044   59.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9378   26.5129   57.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5691   30.6692   55.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1549   26.4368   52.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2960   27.7329   51.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4565   26.3618   51.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8041   33.2609   58.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7417   32.7489   57.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7254   33.6712   55.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7766   33.9791   53.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3255   33.7251   55.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9204   33.0273   53.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3684   33.2819   51.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3581   34.7771   50.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8900   34.9295   49.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9916   33.3740   49.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5172   32.8251   51.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8145   34.5611   51.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-5473168702

> <smiles>
CCc1ccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.46933

> <delta_g>
-12.512

$$$$
MCULE-2162531479
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2221   28.6119   56.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2536   27.5403   57.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6865   27.7431   58.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1331   29.0335   58.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5899   29.5200   60.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8729   30.8496   59.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5892   31.1508   58.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1041   30.0321   57.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6541   29.8344   56.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8282   26.9875   52.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7558   27.7443   53.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5927   28.6632   52.7088 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2579   29.1148   53.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7625   28.4169   54.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8294   27.5588   54.5461 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7185   32.4940   58.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9952   32.5341   57.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0305   32.0605   57.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8182   33.1143   55.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7893   33.3428   54.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0525   33.8619   55.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9910   34.0908   54.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6781   33.8074   52.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4205   33.2903   52.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444   33.0051   51.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4614   33.0504   53.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1038   32.4831   53.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9104   26.5350   57.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6936   26.9156   59.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6508   30.6701   55.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1287   26.4168   52.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2640   27.6863   51.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3996   26.2945   51.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8544   32.6888   57.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7526   33.2624   58.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8595   33.4178   55.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3084   34.0925   56.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9810   34.4964   54.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4245   33.9905   52.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3813   32.2169   51.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7798   33.9198   50.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0704   32.6703   50.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5549   32.2537   54.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5380   33.2201   52.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2306   31.5627   52.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-2162531479

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4cccc(C)c4C)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.90711

> <delta_g>
-13.092

$$$$
MCULE-3975202402
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.6887   31.0657   58.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9367   30.5472   59.9865 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5584   29.2270   59.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0810   28.9630   58.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5489   27.7863   58.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1172   27.8202   56.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1728   29.0396   56.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6855   30.1504   56.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1334   30.1030   57.9823 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161   29.0969   54.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8090   29.9347   54.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7190   29.5945   52.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8157   30.2810   51.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5122   28.5889   52.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1749   28.2552   53.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9201   32.4769   58.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6770   33.0060   56.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0633   32.5261   57.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1813   32.1431   57.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8513   33.8367   51.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0386   33.5959   52.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5605   33.8880   53.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7913   33.6922   55.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4816   33.2083   55.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9370   32.9270   53.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5347   32.4072   53.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7236   33.1295   52.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4893   26.8547   58.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7073   26.9011   56.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7492   31.0884   56.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0640   30.8523   52.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3979   30.9666   51.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3110   29.5365   51.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1795   33.0674   59.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0095   32.8958   57.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6802   33.2452   56.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8703   34.1386   51.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8950   32.9129   50.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3847   34.6352   50.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5860   34.2758   54.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2232   33.9224   56.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0769   32.2375   54.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9395   33.1444   53.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5638   31.4601   53.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2951   32.9166   51.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-3975202402

> <smiles>
Cc1ccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)c(C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.84958

> <delta_g>
-11.401

$$$$
MCULE-9932767903
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.5173   31.1409   58.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8491   30.8726   59.8071 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112   29.5396   60.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1390   29.0164   58.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7243   27.7039   58.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2775   27.4547   57.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2010   28.4994   56.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5971   29.7446   56.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0578   29.9921   57.9487 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7372   28.2775   54.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7313   27.5043   54.5873 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7110   27.6420   53.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7398   26.9402   52.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6394   28.4648   52.7355 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3201   28.8885   53.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6057   32.4699   57.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6804   33.0936   55.8363 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8736   32.5324   57.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9293   32.0968   57.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1874   33.1829   53.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0768   33.3985   52.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025   33.7494   52.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8422   33.8888   54.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9604   33.6779   55.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6332   33.3236   54.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5774   31.6464   52.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8624   32.8400   53.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7672   26.8963   59.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   26.4332   57.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5557   30.5613   55.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0088   26.4120   52.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2168   27.6704   51.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2689   26.2144   51.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6292   33.2554   58.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7308   32.6251   57.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7157   33.3827   55.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7319   33.2916   51.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1012   33.9161   51.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8874   34.1659   54.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3126   33.7913   56.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3822   30.8287   53.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6912   31.8022   51.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4384   31.3851   51.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 25 20  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-9932767903

> <smiles>
COc1ccccc1NC(=O)Cc1nnc2ccc(-c3nc(C)no3)cn12

> <IC50[nM]>


> <minimizedAffinity>
-10.68901

> <delta_g>
-12.32

$$$$
MCULE-9957134748
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4422   31.1246   58.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7991   30.8702   59.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5818   29.5362   59.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1008   28.9981   58.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7008   27.6776   58.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2405   27.4141   57.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1343   28.4513   56.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5219   29.7033   56.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9934   29.9651   57.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6491   28.2163   54.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6901   27.3784   54.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6173   27.5376   53.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6619   26.7933   52.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815   28.4194   52.6469 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1652   28.8722   53.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5440   32.4409   57.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7382   33.2197   55.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8413   32.4921   56.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8429   31.9265   57.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3018   33.4673   52.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6115   33.8207   52.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9850   33.9799   54.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0542   33.7882   55.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7393   33.4371   54.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3749   33.2770   53.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6194   33.6911   50.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8011   33.2767   51.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7658   26.8754   59.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331   26.3865   56.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4650   30.5136   55.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580   26.2449   52.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1054   27.4983   51.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2093   26.0812   51.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5359   33.2420   58.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6911   32.5795   57.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8227   33.6530   55.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3497   33.9740   51.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0199   34.2584   54.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3604   33.9149   56.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3408   32.9964   53.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5374   34.1560   50.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8826   32.8177   49.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0711   34.4202   49.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 24 25  2  0
 25 20  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-9957134748

> <smiles>
COc1cccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.67707

> <delta_g>
-10.023

$$$$
MCULE-2780477070
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4209   31.1187   58.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7642   30.8340   59.8029 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5537   29.4925   60.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0912   28.9801   58.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7060   27.6660   58.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2664   27.4319   57.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1685   28.4951   56.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5410   29.7408   56.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9904   29.9721   57.9279 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7063   28.2916   54.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7300   27.4886   54.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6925   27.6661   53.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7337   26.9620   52.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5948   28.5264   52.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2669   28.9442   53.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   32.4523   57.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6132   33.1683   55.8829 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7850   32.4939   57.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8163   31.9651   57.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3459   33.7208   52.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9993   33.4409   52.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1143   33.2629   53.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5643   33.3644   54.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9122   33.6415   55.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7990   33.8197   54.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4037   34.1268   50.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1026   33.8718   51.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7657   26.8448   59.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9700   26.4090   56.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4893   30.5699   55.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0016   26.4244   52.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103   27.6920   51.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2736   26.2441   51.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5761   33.2295   58.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6452   32.6343   57.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6807   33.5740   55.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6297   33.3594   51.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0556   33.0413   53.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2835   33.7211   56.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8586   34.0389   54.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3932   34.4955   50.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9465   34.8848   49.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3308   33.1973   49.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-2780477070

> <smiles>
COc1ccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.11869

> <delta_g>
-10.117

$$$$
MCULE-3759780866
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.3211   31.2059   58.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6698   30.8750   59.9721 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5492   29.5128   60.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1248   29.0355   58.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8237   27.7229   58.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3888   27.5359   57.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2092   28.6470   56.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034   29.8906   56.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561   30.0726   58.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7451   28.4693   54.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8213   27.6059   54.5555 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380   27.8139   53.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8160   27.0597   52.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5594   28.7530   52.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2250   29.1931   53.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2850   32.5841   58.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3972   32.9183   56.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5748   32.8445   57.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6338   32.9492   58.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2164   33.6758   53.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6318   33.6870   54.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7166   33.4369   55.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3763   33.1739   55.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9603   33.1722   53.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8741   33.4218   52.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9946   33.9062   51.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1045   33.5949   49.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3615   34.2263   50.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   26.8656   59.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1590   26.5133   56.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3862   30.7559   56.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1139   26.4854   52.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2543   27.7606   51.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3917   26.3702   51.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1869   33.3039   59.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4259   32.6982   57.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4376   32.7690   55.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6850   33.8934   54.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0598   33.4483   56.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9061   32.9730   53.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5307   33.4178   51.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8898   32.9276   49.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3993   33.0155   48.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5625   34.3843   48.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3516   35.3188   50.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3341   33.8337   50.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 26  1  0
 26 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 25 41  1  0
 27 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-3759780866

> <smiles>
CCOc1ccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.27661

> <delta_g>
-11.852

$$$$
MCULE-6738078441
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   19.1710   28.5033   56.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   27.4347   57.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7423   27.6642   58.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1073   28.9815   58.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5731   29.4927   59.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7562   30.8397   59.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3933   31.1289   58.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9780   29.9798   57.9071 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5212   29.7527   56.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6870   26.8568   52.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6519   27.5995   53.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5242   28.4663   52.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2212   28.9177   53.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7006   28.2792   54.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7228   27.4574   54.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4638   32.4703   57.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7493   32.5655   57.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061   32.1722   57.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5712   33.1360   55.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5462   33.3472   54.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1201   33.2779   53.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0252   33.4719   52.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3576   33.7326   52.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2270   33.9182   51.7866 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7991   33.8015   54.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8932   33.6078   55.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0154   26.4091   56.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8225   26.8377   59.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4462   30.5873   55.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838   26.3156   52.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1307   27.5620   51.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2264   26.1386   51.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6014   32.6143   57.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4461   33.2479   58.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6145   33.4415   55.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0638   33.0689   53.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6846   33.4185   51.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8577   34.0077   54.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2423   33.6608   56.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 25 38  1  0
 26 39  1  0
M  END
> <name>
MCULE-6738078441

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(F)cc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.19186

> <delta_g>
-12.042

$$$$
MCULE-8101577076
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   19.2200   28.6673   56.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2331   27.5718   57.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6615   27.7398   58.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1210   29.0153   58.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5842   29.4665   60.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8827   30.7975   59.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5982   31.1366   58.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1053   30.0386   58.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6625   29.8755   56.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8864   27.1152   52.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7851   27.8711   53.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5861   28.8405   52.7121 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2350   29.2698   53.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7672   28.5098   54.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8664   27.6340   54.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7599   32.4896   58.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9543   32.4792   57.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0024   31.9410   57.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7040   33.0937   55.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5924   33.2771   54.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9014   33.7432   55.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7317   33.9048   53.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2644   33.6052   52.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9613   33.1437   52.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1321   32.9825   53.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5180   32.4127   53.3046 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.8795   26.5778   56.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6550   26.8954   59.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6734   30.7275   55.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1833   26.5238   52.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3244   27.8161   51.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4807   26.4415   51.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8540   32.7622   57.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9182   33.2249   58.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7519   33.4649   55.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2827   33.9852   56.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7604   34.2709   54.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9220   33.7326   51.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5857   32.9067   51.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 25 20  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
M  END
> <name>
MCULE-8101577076

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccccc4Cl)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.62874

> <delta_g>
-12.72

$$$$
MCULE-4759973390
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   19.1325   28.4722   56.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2399   27.4226   57.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7096   27.6659   58.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1190   28.9795   58.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6148   29.5009   59.9148 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8357   30.8370   59.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4652   31.1100   58.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0066   29.9602   57.8415 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5253   29.7186   56.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6522   26.7040   52.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5870   27.5029   53.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3778   28.4378   52.6629 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0752   28.9232   53.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6375   28.2332   54.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7111   27.3475   54.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5663   32.4348   57.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8617   32.4885   57.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8733   31.9522   57.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7482   33.1942   55.8238 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7481   33.4098   54.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0549   33.8028   55.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9933   33.9921   54.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6331   33.7875   52.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3337   33.3926   52.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8819   33.1353   50.8588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.3936   33.2025   53.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9244   26.4000   56.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7750   26.8534   59.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4656   30.5392   55.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9850   26.1338   53.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0534   27.3737   51.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2204   26.0082   51.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7138   32.5783   57.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5542   33.2307   58.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8264   33.6099   55.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3485   33.9648   56.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0186   34.3034   54.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3694   33.9368   51.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3703   32.8886   53.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 26 39  1  0
M  END
> <name>
MCULE-4759973390

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4cccc(Cl)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.66883

> <delta_g>
-11.63

$$$$
MCULE-3834839823
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   19.1757   28.5630   56.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2614   27.4926   57.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7116   27.7090   58.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1211   29.0136   58.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6015   29.5105   60.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8317   30.8500   59.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4821   31.1492   58.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   30.0139   57.9618 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5681   29.8002   56.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7723   26.8630   52.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6843   27.6533   53.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4681   28.6132   52.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1440   29.0787   53.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7017   28.3526   54.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7927   27.4633   54.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6009   32.4860   57.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8208   32.4913   57.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8543   31.9349   57.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6183   33.1801   55.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5308   33.3539   54.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8896   33.6258   55.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7317   33.7808   53.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2171   33.6622   52.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2533   33.8527   51.2524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.8663   33.3884   52.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0267   33.2335   53.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9456   26.4768   57.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7612   26.8816   59.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5242   30.6355   55.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0954   26.2765   53.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822   27.5401   51.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586   26.1826   51.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7002   32.6979   57.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7041   33.2575   58.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6929   33.6161   55.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3007   33.7188   56.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8002   33.9964   54.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4605   33.2942   51.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9595   33.0149   53.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 25 38  1  0
 26 39  1  0
M  END
> <name>
MCULE-3834839823

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(Cl)cc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.20666

> <delta_g>
-11.428

$$$$
MCULE-7948672767
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.3899   31.2223   58.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7466   30.8542   60.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6041   29.4915   60.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1620   29.0497   58.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8373   27.7530   58.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   27.6020   57.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2332   28.7375   56.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5482   29.9655   56.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0050   30.1111   58.0891 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7647   28.5984   54.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8965   27.6956   54.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7819   27.9669   53.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9022   27.1972   52.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5314   28.9833   52.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1803   29.4083   53.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3843   32.6125   58.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3642   32.9517   56.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6285   32.8302   57.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7339   32.8653   57.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8832   33.8332   51.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9738   33.6328   52.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4888   33.6139   54.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6520   33.3952   55.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2875   33.1792   55.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7844   33.1895   53.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4726   32.9857   53.5601 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6081   33.4060   52.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9449   26.8786   59.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1478   26.5914   56.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4446   30.8475   56.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2079   26.5898   52.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3296   27.8896   51.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5125   26.5378   51.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3797   33.3167   59.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4867   32.7819   57.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   32.8662   55.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8994   34.0571   52.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9019   32.9176   51.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5153   34.6718   51.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5655   33.7730   54.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0738   33.3941   56.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1847   33.3984   51.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-7948672767

> <smiles>
Cc1ccc(NC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.45595

> <delta_g>
-8.937

$$$$
MCULE-7107324792
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.1964   28.5513   56.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2994   27.4649   57.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7423   27.6670   58.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1267   28.9720   58.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941   29.4577   60.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8005   30.8043   59.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4498   31.1190   58.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0192   29.9873   57.9527 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5657   29.7885   56.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7249   26.9833   52.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6845   27.7119   53.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5511   28.5968   52.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2453   29.0249   53.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7284   28.3563   54.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7556   27.5376   54.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   32.4688   58.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7318   32.4926   57.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8042   32.0046   57.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4537   33.1161   55.8616 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3209   33.2847   54.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8017   33.0015   53.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5928   33.1375   52.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   33.5487   52.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7816   33.7295   51.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4276   33.8367   53.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6969   34.2504   53.8536 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6453   33.7044   54.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0032   26.4486   56.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8053   26.8278   59.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5088   30.6354   55.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0104   26.4408   52.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1809   27.6980   51.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2672   26.2673   51.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6242   32.6932   57.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6786   33.2240   58.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5041   33.5010   55.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7581   32.6678   53.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1656   32.9199   51.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8143   33.9470   51.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7656   32.8083   50.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3954   34.5660   50.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0729   33.9309   55.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-7107324792

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)c(F)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.64413

> <delta_g>
-12.814

$$$$
MCULE-8175296762
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.2280   28.6384   56.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809   27.5473   57.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7087   27.7330   58.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1284   29.0242   58.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5719   29.4976   60.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8287   30.8362   59.9232 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5431   31.1558   58.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0810   30.0410   58.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6353   29.8613   56.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8346   27.0809   52.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7663   27.8187   53.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6148   28.7343   52.7191 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2798   29.1664   53.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7724   28.4620   54.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8321   27.6182   54.5411 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6447   32.5137   58.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9169   32.5923   57.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9841   32.2269   57.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7032   33.0770   55.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6593   33.3037   54.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9411   33.8011   55.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8614   34.0212   54.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5029   33.7471   52.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3835   33.9582   51.9257 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2393   33.2575   52.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3016   33.0301   53.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9484   32.4910   53.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9586   26.5413   56.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7323   26.8911   59.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6153   30.7113   56.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1220   26.5166   52.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2857   27.7919   51.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4008   26.3836   51.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7743   32.7066   57.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6678   33.2665   58.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7269   33.2997   55.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2260   34.0210   56.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8646   34.4098   54.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9703   33.0463   51.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3742   32.2623   54.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4089   33.2429   52.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0737   31.5741   52.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 25 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-8175296762

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(F)cc4C)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.20956

> <delta_g>
-9.826

$$$$
MCULE-7728334278
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.2465   28.6061   56.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3330   27.5240   57.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7451   27.7335   58.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1119   29.0422   58.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5524   29.5348   60.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7540   30.8821   59.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4262   31.1903   58.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0186   30.0535   58.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5980   29.8472   56.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7904   27.1147   52.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7790   27.7882   53.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7375   28.5758   52.7255 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4253   28.9835   53.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8121   28.4030   54.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7853   27.6585   54.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5339   32.5374   58.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7270   32.5505   57.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8219   32.1606   57.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4228   33.0496   55.8997 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2825   33.1789   54.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5698   33.7155   54.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3828   33.8153   53.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6139   34.3301   53.8844 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9451   33.3884   52.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6681   32.8488   52.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8254   32.7363   53.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4514   32.1501   53.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0501   26.5048   57.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7966   26.8974   59.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5525   30.6912   56.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0437   26.6060   52.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2892   27.8600   51.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3005   26.3755   51.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6172   32.7645   57.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6643   33.2953   58.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4521   33.3650   55.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9412   34.0601   55.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5995   33.4751   51.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3138   32.5069   51.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9905   31.9535   54.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8280   32.8606   52.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5329   31.2084   52.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 21 37  1  0
 24 38  1  0
 25 39  1  0
 27 40  1  0
 27 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-7728334278

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4cc(F)ccc4C)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.18217

> <delta_g>
-10.707

$$$$
MCULE-5455481732
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.1333   28.4643   56.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2386   27.4210   57.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7008   27.6730   58.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1060   28.9894   58.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5765   29.5227   59.9312 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8000   30.8569   59.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4663   31.1145   58.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0076   29.9614   57.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5270   29.7124   56.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6266   26.7073   52.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5852   27.4854   53.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4260   28.3678   52.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236   28.8575   53.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6410   28.2172   54.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6857   27.3593   54.5642 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5276   32.4446   57.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8103   32.5321   56.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8659   32.1298   57.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6232   33.0690   55.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6011   33.3109   54.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8666   33.7157   55.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8936   33.9655   54.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6568   33.8130   52.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6568   34.0467   52.0560 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4046   33.4216   52.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1771   33.2291   50.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3814   33.1586   53.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9279   26.3959   56.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7633   26.8653   59.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4685   30.5287   55.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9484   26.1568   53.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0419   27.3895   51.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1740   25.9948   51.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6625   32.5716   57.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5079   33.2363   58.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558   33.3211   55.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0520   33.8375   56.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8850   34.2814   54.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3455   32.5255   50.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9292   34.1959   50.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0895   32.8246   50.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3953   32.8288   53.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 26 39  1  0
 26 40  1  0
 26 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-5455481732

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(F)c(C)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.46191

> <delta_g>
-11.806

$$$$
MCULE-9122390635
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.4116   31.0545   58.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6994   30.7172   59.9114 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4722   29.3702   60.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0500   28.9068   58.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6689   27.6118   58.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2664   27.4338   57.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2029   28.5376   56.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5708   29.7642   56.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9879   29.9381   57.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762   28.3698   54.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536   27.6328   54.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7606   27.7903   53.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7764   27.1399   52.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7313   28.5777   52.6297 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4040   28.9673   53.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5066   32.4197   58.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2656   33.0009   56.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9648   32.7273   57.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8013   32.7087   58.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6381   33.1662   56.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8791   33.8469   51.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6999   33.3602   52.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6195   33.1490   53.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7157   33.4244   54.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9012   33.8946   54.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9812   34.1052   52.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2921   33.5523   49.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9719   34.0574   50.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7018   26.7607   59.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9739   26.4248   56.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   30.6231   55.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0129   26.6353   52.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2957   27.8988   51.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861   26.4002   51.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0950   33.1484   58.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337   32.4805   57.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5067   33.0885   55.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2004   32.2509   56.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0687   34.0270   56.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8301   33.1425   51.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6877   32.7633   54.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7756   34.0995   54.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9175   34.4769   52.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9680   33.2937   50.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1106   32.6601   49.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7525   34.3378   49.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8824   35.1327   50.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1587   33.4901   49.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-9122390635

> <smiles>
CCc1ccc(CNC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.39773

> <delta_g>
-15.598

$$$$
MCULE-7934732946
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.4758   31.1260   58.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7484   30.8210   59.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919   29.4841   60.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0687   28.9945   58.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6642   27.6944   58.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2703   27.4828   57.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2412   28.5571   56.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6276   29.7895   56.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0353   29.9978   58.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8325   28.3764   54.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7781   27.7041   54.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8472   27.8373   53.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8611   27.2299   52.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8774   28.5634   52.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5323   28.9230   53.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6001   32.4706   58.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3269   33.0385   56.4521 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0609   32.7265   57.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9256   32.6349   58.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6863   33.2136   55.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6462   33.0985   53.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7520   33.2997   52.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9252   33.8173   51.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0042   34.1362   52.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9098   33.9418   53.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7314   33.4308   54.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4761   32.1214   53.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5420   32.5867   54.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6721   26.8657   59.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9593   26.4704   57.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6201   30.6271   55.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0697   26.7424   52.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4178   28.0117   51.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3599   26.4823   51.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2255   33.2318   58.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0101   32.5212   57.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5475   33.1490   55.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2686   32.3144   56.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1111   34.0993   56.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9041   33.0482   51.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9955   33.9729   50.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9286   34.5404   52.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7659   34.1905   54.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6546   31.7628   54.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1151   32.9438   52.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8338   31.2976   52.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-7934732946

> <smiles>
COc1ccccc1CNC(=O)Cc1nnc2ccc(-c3nc(C)no3)cn12

> <IC50[nM]>


> <minimizedAffinity>
-10.76049

> <delta_g>
-10.808

$$$$
MCULE-6016090829
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.4679   31.1453   58.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7560   30.8178   59.9456 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5229   29.4733   60.1029 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0970   29.0014   58.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7074   27.7048   58.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3086   27.5159   57.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2601   28.6090   56.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6346   29.8376   56.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0444   30.0234   58.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8395   28.4294   54.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8407   27.6611   54.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8360   27.8291   53.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8745   27.1473   52.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7695   28.6621   52.6839 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4375   29.0610   53.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5954   32.4992   58.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3544   32.8600   56.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0564   32.7524   57.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8908   32.8697   58.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6782   33.2517   56.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7936   33.8039   51.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9214   34.0689   52.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8920   33.8853   53.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7286   33.4236   54.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5951   33.1703   53.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6280   33.3550   52.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1826   33.5870   49.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9597   34.0258   50.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7307   26.8611   59.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0077   26.5061   56.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6163   30.6888   56.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1274   26.6175   52.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3697   27.8904   51.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087   26.4251   51.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2277   33.2504   58.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0011   32.5686   57.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6294   32.6601   55.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3976   32.4750   56.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9327   34.2105   56.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8435   34.4263   52.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7871   34.1045   54.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6687   32.8223   54.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7319   33.1455   51.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8944   33.3316   50.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9965   32.6996   49.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6031   34.3903   49.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-6016090829

> <smiles>
COc1ccc(CNC(=O)Cc2nnc3ccc(-c4nc(C)no4)cn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.87292

> <delta_g>
-11.66

$$$$
MCULE-8436445153
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.1678   28.5853   56.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2658   27.5173   57.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7083   27.7417   58.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0987   29.0523   58.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5567   29.5577   60.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7747   30.8991   59.8055 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4434   31.1915   58.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0029   30.0497   57.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5448   29.8275   56.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7455   26.8957   52.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6801   27.6657   53.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5164   28.5736   52.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1897   29.0440   53.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6992   28.3673   54.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612   27.5052   54.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5105   32.5364   57.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9555   32.8432   57.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8080   32.9511   58.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2290   32.9493   56.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5581   33.2546   55.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5867   33.3675   54.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5560   32.8249   53.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5962   32.9254   52.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6679   33.5611   51.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7012   34.0952   52.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6546   33.9930   53.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6614   34.5135   54.3627 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   26.4967   56.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7664   26.9161   59.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4906   30.6611   55.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0568   26.3283   52.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   27.5852   51.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3122   26.1989   51.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9097   32.5514   57.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137   33.2908   58.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4684   32.8079   55.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8866   34.2091   56.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2302   32.4363   56.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7103   32.3167   53.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7804   32.5020   51.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6975   33.6407   50.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5503   34.5955   51.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 21  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-8436445153

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)NCc4ccccc4F)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.90757

> <delta_g>
-13.964

$$$$
MCULE-5531630551
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.2088   28.6029   56.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2236   27.5010   57.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6140   27.6703   58.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0281   28.9544   58.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4560   29.4069   60.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7188   30.7475   59.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4458   31.0919   58.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   29.9853   57.9344 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6051   29.8196   56.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9017   27.1459   52.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8276   27.8475   53.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7191   28.7392   52.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654   29.1361   53.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7985   28.4436   54.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8397   27.6391   54.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091   32.4472   58.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0782   32.6651   57.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9196   32.6764   58.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3754   32.8717   56.4393 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7116   33.2476   56.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7894   33.4383   54.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9558   33.9478   53.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0148   34.1493   52.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9079   33.8496   51.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9656   34.0445   50.4696 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7403   33.3552   52.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6783   33.1532   53.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9036   26.5008   56.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6117   26.8205   59.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6120   30.6768   55.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1626   26.5859   52.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3833   27.8799   51.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4681   26.4483   51.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0304   32.5282   57.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2447   33.2064   58.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6414   32.7576   55.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9854   34.1888   56.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4059   32.4455   56.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8274   34.1893   54.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9316   34.5428   52.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8708   33.1246   51.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   32.7685   54.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-5531630551

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)NCc4ccc(F)cc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.89295

> <delta_g>
-11.842

$$$$
MCULE-6381443804
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   24.2396   33.8850   52.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1571   34.1260   53.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7894   33.9529   54.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4710   33.5210   54.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8444   33.2777   55.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5656   32.8801   55.6181 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4327   32.8866   54.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6174   33.2932   53.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9879   33.4721   52.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1285   34.8353   47.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6151   34.4696   48.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8877   34.1482   48.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8967   33.8776   50.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6108   34.0654   50.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8010   34.4353   49.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2003   32.5384   53.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3452   31.6582   54.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1539   31.8915   54.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0196   30.6122   55.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3561   29.7615   55.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7910   30.0860   57.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0909   31.4212   57.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5188   31.7662   59.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6612   30.7828   59.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3802   29.4528   59.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9520   29.1036   58.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6476   27.4321   58.0737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.1825   34.4603   53.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5050   34.1447   55.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2634   33.2777   51.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2524   35.4937   47.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9246   35.3605   46.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8454   33.9246   46.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6492   33.4550   53.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4554   32.0086   52.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0037   30.4347   54.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2689   29.9073   55.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6238   28.7166   55.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9868   32.2039   56.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7435   32.8157   59.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9946   31.0542   60.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4957   28.6748   60.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 21  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-6381443804

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)NCc4ccccc4Cl)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.9069

> <delta_g>
-11.507

$$$$
MCULE-4595028440
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.2039   28.5524   56.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2248   27.4711   57.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6205   27.6674   58.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0341   28.9611   58.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4664   29.4381   60.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7262   30.7759   59.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4468   31.0941   58.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   29.9724   57.9645 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000   29.7787   56.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8307   27.0684   52.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7905   27.7538   53.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7285   28.5806   52.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3927   28.9861   53.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7883   28.3642   54.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7892   27.5955   54.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6054   32.4373   58.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0753   32.6588   57.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9093   32.6955   58.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3820   32.8385   56.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7187   33.2155   56.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7949   33.4252   54.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9646   33.9269   53.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0235   34.1468   52.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9112   33.8736   51.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9841   34.1454   50.0796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7389   33.3858   52.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6794   33.1663   53.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9050   26.4638   56.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6229   26.8322   59.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6027   30.6215   55.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858   26.5364   52.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3230   27.8095   51.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3669   26.3477   51.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0340   32.4934   57.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2298   33.2096   58.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6548   32.7034   55.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9960   34.1493   56.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4111   32.4077   56.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8411   34.1485   54.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9455   34.5346   52.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8629   33.1742   51.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7513   32.7878   54.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-4595028440

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)NCc4ccc(Cl)cc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.03918

> <delta_g>
-13.91

$$$$
MCULE-6785175017
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.2214   28.5968   56.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2919   27.5124   57.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7118   27.7137   58.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1032   29.0154   58.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5515   29.4995   60.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7777   30.8432   59.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4583   31.1577   58.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0273   30.0288   57.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5970   29.8308   56.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7489   27.7790   53.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   28.6188   52.6542 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3496   29.0327   53.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7781   28.4027   54.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7806   27.6207   54.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901   25.8433   52.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7686   27.0767   52.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5807   32.5046   58.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8187   32.5349   57.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8671   32.0382   57.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6110   33.1734   55.9290 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5368   33.3523   54.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8953   33.6082   55.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7487   33.7685   53.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2513   33.6725   52.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8987   33.4146   52.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0463   33.2541   53.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9901   26.4986   56.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7508   26.8763   59.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5635   30.6760   55.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2460   25.9626   54.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1397   25.7188   52.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7660   24.9561   52.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2701   26.7694   51.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9395   27.7706   52.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6910   32.7188   57.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6626   33.2640   58.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6700   33.5633   55.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2974   33.6843   56.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8175   33.9713   54.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9246   33.8000   51.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5010   33.3372   51.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9787   33.0484   53.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 26 21  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-6785175017

> <smiles>
CCc1noc(-c2ccc3nnc(CC(=O)Nc4ccccc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.08769

> <delta_g>
-11.083

$$$$
MCULE-5630335388
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.1977   28.5917   56.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2623   27.4965   57.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6723   27.6844   58.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0608   28.9818   58.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4876   29.4551   60.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7205   30.7995   59.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4324   31.1249   58.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9998   30.0042   57.9490 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5739   29.8205   56.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7578   27.7915   53.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6659   28.6492   52.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3299   29.0665   53.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7614   28.4136   54.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7838   27.6154   54.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2104   25.8492   52.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7942   27.0850   52.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5284   32.4844   58.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9884   32.7871   57.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8191   32.7861   58.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2981   33.0326   56.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6750   33.1789   56.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7648   33.4452   54.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9546   33.9270   54.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0444   34.1473   52.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9484   33.8796   51.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0598   34.1503   50.1293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7642   33.3900   52.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6740   33.1691   53.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9644   26.4857   56.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7055   26.8395   59.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5443   30.6733   55.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2636   25.9619   53.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1605   25.7294   52.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7847   24.9622   52.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3116   26.7797   51.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9654   27.7753   52.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9677   32.5259   57.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033   33.2246   58.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5446   33.1122   55.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1267   34.0199   56.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2120   32.2456   56.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8223   34.1326   54.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9779   34.5311   52.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9028   33.1780   51.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7410   32.7759   54.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-5630335388

> <smiles>
CCc1noc(-c2ccc3nnc(CC(=O)NCc4ccc(Cl)cc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.56399

> <delta_g>
-14.063

$$$$
MCULE-4293878207
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2164   28.6656   56.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2749   27.5501   57.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6871   27.7091   58.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0816   28.9955   58.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5245   29.4410   60.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7581   30.7884   59.9127 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4489   31.1436   58.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0172   30.0386   57.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5949   29.8845   56.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963   27.9155   53.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6404   28.8520   52.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2955   29.2528   53.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7818   28.5167   54.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8471   27.6820   54.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8758   27.1814   52.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0330   24.8451   51.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3722   25.8823   52.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5818   32.5084   58.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8183   32.5564   57.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8856   32.1174   57.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5863   33.1412   56.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5052   33.3188   54.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8635   33.5822   55.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7097   33.7408   54.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2054   33.6353   52.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8530   33.3698   52.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0076   33.2110   53.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9703   26.5479   56.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7174   26.8493   59.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5699   30.7518   55.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4084   26.9416   51.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049   27.8250   51.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7267   23.9086   52.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2098   25.2173   51.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171   24.6590   51.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4699   26.0977   53.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1708   25.4756   53.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6928   32.7499   57.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6718   33.2410   58.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6305   33.4869   55.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2711   33.6656   56.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7784   33.9498   54.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8732   33.7613   51.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4498   33.2850   51.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9401   32.9991   53.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-4293878207

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccccc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.34276

> <delta_g>
-11.54

$$$$
MCULE-5230144224
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2625   28.6985   56.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2980   27.5877   57.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6943   27.7497   58.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0964   29.0346   58.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5121   29.4859   60.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7640   30.8294   60.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5030   31.1742   58.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0641   30.0707   58.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6519   29.9151   56.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8614   27.9550   53.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7724   28.8242   52.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4222   29.2206   53.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8417   28.5468   54.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8696   27.7559   54.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9118   27.2590   52.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0651   24.9111   51.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895   25.9391   52.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119   32.5440   58.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8586   32.6223   57.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9508   32.3274   57.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5922   33.0204   56.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5115   33.2237   54.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8089   33.7020   55.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6917   33.8995   54.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2887   33.6236   52.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0005   33.1504   52.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0997   32.9458   53.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7243   32.4252   53.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9889   26.5865   56.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7060   26.8937   59.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6437   30.7790   56.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4239   27.0499   51.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0441   27.9219   52.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7666   23.9651   52.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2407   25.2831   51.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537   24.7425   51.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4749   26.1440   53.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1860   25.5155   53.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7253   32.7679   57.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6749   33.2756   59.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6016   33.1894   55.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1383   33.9257   56.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7080   34.2743   54.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9837   33.7781   52.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6832   32.9337   51.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1800   32.2192   54.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1763   33.1781   52.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8122   31.4981   52.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-5230144224

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccccc4C)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.37718

> <delta_g>
-12.422

$$$$
MCULE-3509886979
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.1775   28.5756   56.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2040   27.4904   57.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6258   27.6772   58.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0650   28.9636   58.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5131   29.4351   59.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7931   30.7684   59.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5150   31.0874   58.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0394   29.9759   57.7832 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6017   29.7941   56.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6971   27.7930   52.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6403   28.6035   52.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3240   29.0094   53.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7304   28.3973   54.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7185   27.6360   54.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7067   27.1084   52.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0543   24.7091   51.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1997   25.8089   52.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6510   32.4378   57.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9119   32.4750   57.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   31.9461   57.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7356   33.1215   55.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7011   33.3551   54.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9620   33.7930   55.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9734   34.0508   54.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7362   33.8662   52.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4895   33.4115   52.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2164   33.2401   51.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4731   33.1693   53.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8663   26.4881   56.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6296   26.8399   59.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6018   30.6394   55.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1796   26.8768   51.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462   27.7813   51.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9263   23.7409   52.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1753   24.9131   51.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9561   24.6776   51.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2195   25.9941   53.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9325   25.4788   53.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7775   32.6537   57.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7103   33.1931   58.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7871   33.4734   55.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1577   33.9353   56.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9582   34.3999   54.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5317   34.0787   52.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2918   32.6598   50.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1012   34.2282   50.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0561   32.7067   50.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4853   32.8291   53.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-3509886979

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4cccc(C)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.45229

> <delta_g>
-11.438

$$$$
MCULE-8942011400
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2449   28.7474   56.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3806   27.6120   57.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8051   27.7599   58.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1384   29.0536   58.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5627   29.4942   60.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7239   30.8547   60.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3991   31.2213   58.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0104   30.1138   58.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5690   29.9723   56.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8121   27.9989   53.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073   28.9810   52.7098 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2531   29.3944   53.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7927   28.6110   54.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8999   27.7349   54.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9081   27.2456   52.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0540   24.8956   51.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4415   25.9110   52.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4084   32.6112   58.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519   32.8100   57.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7595   32.8145   57.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3738   32.9517   56.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2898   33.1752   55.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6513   33.4102   55.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4938   33.6277   54.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9894   33.6049   52.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8896   33.8708   51.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6222   33.3873   52.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7815   33.1704   53.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1255   26.6037   56.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8924   26.8855   59.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4850   30.8544   56.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4417   27.0471   51.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0119   27.8646   52.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7017   23.9725   52.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2511   25.3106   51.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9293   24.6702   51.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5672   26.0960   53.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2847   25.4875   53.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5124   32.7853   57.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4092   33.3205   59.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3818   32.8862   55.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0662   33.4248   56.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5643   33.8186   54.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8854   34.1649   52.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9763   32.9599   51.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4674   34.6826   51.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2047   33.3866   51.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7083   32.9939   53.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-8942011400

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.91962

> <delta_g>
-12.65

$$$$
MCULE-3472042280
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2380   28.6763   56.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2692   27.5685   57.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727   27.7323   58.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0851   29.0158   58.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5188   29.4646   60.0803 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7779   30.8062   59.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4963   31.1552   58.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0503   30.0513   58.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6348   29.8922   56.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8249   27.9301   53.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7024   28.8335   52.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3586   29.2289   53.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8119   28.5233   54.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8556   27.7126   54.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8900   27.2138   52.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0453   24.8823   51.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3852   25.9095   52.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6499   32.5148   58.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8649   32.5318   57.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9195   32.0239   57.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6404   33.1709   56.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5477   33.3449   54.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9099   33.6032   55.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7300   33.7589   53.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1977   33.6563   52.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8406   33.3950   52.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0324   33.2414   53.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7257   32.9841   53.4850 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9508   26.5686   56.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6823   26.8784   59.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6301   30.7536   55.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4108   26.9834   51.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0210   27.8652   52.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7345   23.9429   52.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2251   25.2625   51.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9304   24.6982   51.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4830   26.1203   53.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835   25.4963   53.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7527   32.7772   57.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7787   33.2458   58.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6995   33.5677   55.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3413   33.6848   56.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8027   33.9638   54.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8477   33.7814   51.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4108   33.3107   51.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-3472042280

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccccc4F)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.64459

> <delta_g>
-11.936

$$$$
MCULE-8504402129
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2017   28.5677   56.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2569   27.4624   57.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6595   27.6359   58.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0470   28.9282   58.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4819   29.3872   60.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7115   30.7338   59.8657 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4073   31.0754   58.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9844   29.9617   57.9333 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5726   29.7925   56.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7693   27.8248   53.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7065   28.6578   52.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3776   29.0424   53.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7781   28.4033   54.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7755   27.6433   54.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7915   27.1524   52.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0269   24.7939   51.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2598   25.8551   52.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5393   32.4347   58.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6991   32.4380   57.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   31.9701   57.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3834   33.0202   55.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2175   33.1593   54.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8357   32.8181   53.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7205   32.9903   52.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9934   33.5075   52.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3694   33.8488   53.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5926   34.3490   54.0951 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4977   33.6816   54.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9578   26.4558   56.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6875   26.7834   59.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5497   30.6526   55.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2828   26.9203   51.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9399   27.8335   52.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8152   23.8294   52.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1712   25.0848   51.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258   24.6997   51.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3082   26.0639   53.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0098   25.4742   53.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119   32.7072   57.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7220   33.1644   58.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4284   33.3951   55.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8306   32.4105   53.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4090   32.7164   51.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6928   33.6441   51.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8157   33.9603   55.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-8504402129

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4cccc(F)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.68789

> <delta_g>
-11.432

$$$$
MCULE-2140960941
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.1958   28.6267   56.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2740   27.5091   57.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6917   27.6694   58.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0728   28.9594   58.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5194   29.4068   59.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7342   30.7575   59.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4094   31.1127   58.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9880   30.0044   57.9123 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5608   29.8491   56.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7703   27.8669   53.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5940   28.8216   52.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2494   29.2277   53.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7560   28.4765   54.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8346   27.6266   54.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8507   27.1278   52.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9958   24.7949   51.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3520   25.8287   52.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5225   32.4805   58.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7911   32.5630   57.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8532   32.1538   57.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5929   33.1415   55.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5485   33.3447   54.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8975   33.6217   55.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7831   33.8061   54.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3193   33.7113   52.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1693   33.8879   51.8263 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9845   33.4339   52.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0997   33.2494   53.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9800   26.5042   56.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7368   26.8080   59.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5210   30.7181   55.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3826   26.8874   51.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9775   27.7682   51.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6752   23.8643   52.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1781   25.1788   51.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8764   24.5936   51.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583   26.0452   53.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1580   25.4184   53.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6512   32.6949   57.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5573   33.2169   58.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6354   33.4604   55.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2643   33.6950   56.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8433   34.0255   54.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6262   33.3599   51.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0416   33.0274   53.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-2140960941

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(F)cc4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.83736

> <delta_g>
-12.779

$$$$
MCULE-5466093481
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2281   28.6921   56.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2424   27.5781   57.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   27.7268   58.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0909   28.9999   58.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5367   29.4337   60.0844 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8198   30.7714   59.9523 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5405   31.1327   58.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0718   30.0415   58.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6485   29.8978   56.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8139   27.9633   53.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380   28.9233   52.6777 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2876   29.3194   53.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7937   28.5550   54.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8774   27.7060   54.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9011   27.2289   52.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0574   24.8663   51.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3520   25.9358   52.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7167   32.4929   58.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8859   32.4768   57.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   31.8879   57.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6457   33.1836   56.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5103   33.3502   54.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8773   33.6040   55.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6532   33.7529   53.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0784   33.6380   52.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108   33.8334   51.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7063   33.3942   52.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9435   33.2478   53.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6286   33.0015   53.5302 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9045   26.5862   56.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6498   26.8687   59.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6568   30.7632   56.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4520   26.9777   51.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0414   27.8859   51.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7978   23.9239   52.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2149   25.1897   51.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9467   24.7127   51.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4200   26.1683   53.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1245   25.5344   53.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8026   32.7951   57.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9120   33.2085   58.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7269   33.6438   55.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3491   33.6878   56.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7290   33.9630   53.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9438   34.0759   51.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9048   32.9094   50.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4943   34.6582   50.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2301   33.3181   51.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-5466093481

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-12.21262

> <delta_g>
-13.197

$$$$
MCULE-2210201854
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2393   28.6486   56.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3463   27.5200   57.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7593   27.6731   58.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1086   28.9657   58.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5252   29.4110   60.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7106   30.7676   59.9545 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4084   31.1267   58.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0087   30.0190   58.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   29.8726   56.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084   27.9136   53.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6729   28.8301   52.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3264   29.2308   53.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7997   28.5067   54.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8584   27.6793   54.4325 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8706   27.1979   52.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   24.8483   51.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3653   25.8752   52.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4443   32.5113   58.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6596   32.6577   57.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7853   32.4822   57.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3356   32.9715   55.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2223   33.1993   54.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7256   32.9884   53.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5347   33.1939   52.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8539   33.6266   52.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7484   33.8260   51.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3412   33.8250   53.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6100   34.2233   54.1269 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5414   33.6214   55.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0786   26.5127   56.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8251   26.8038   59.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5155   30.7498   56.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3877   26.9888   51.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9941   27.8477   52.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7051   23.9102   52.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2019   25.2325   51.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   24.6604   51.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4631   26.0760   53.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1769   25.4529   53.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5311   32.7119   57.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5020   33.2276   59.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3312   33.0472   55.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6854   32.6568   53.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1306   33.0141   51.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7680   34.0533   51.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7625   32.9090   50.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3717   34.6622   50.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9509   33.7936   56.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-2210201854

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)c(F)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-12.32349

> <delta_g>
-14.407

$$$$
MCULE-2419994636
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2320   28.6408   56.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2542   27.5413   57.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6652   27.7142   58.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0953   28.9972   58.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5269   29.4565   60.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8030   30.7928   59.9359 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5405   31.1251   58.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0752   30.0217   58.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6474   29.8556   56.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8476   27.9411   53.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7089   28.8779   52.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3417   29.2533   53.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8000   28.5038   54.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8638   27.6888   54.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9388   27.2309   52.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683   24.8767   51.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3170   25.9693   52.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6619   32.4881   58.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9266   32.5577   57.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9948   32.1741   57.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7092   33.0736   56.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6574   33.3029   54.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9440   33.7921   55.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8560   34.0143   54.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4844   33.7502   52.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3571   33.9633   51.9222 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2159   33.2682   52.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2865   33.0389   53.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9272   32.5080   53.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9233   26.5419   56.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6672   26.8675   59.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6475   30.7109   55.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5113   26.9451   51.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1139   27.9188   51.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526   23.9290   52.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2106   25.1552   51.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9621   24.7565   51.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3564   26.2390   53.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0309   25.5703   53.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7881   32.7043   57.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7090   33.2290   58.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7349   33.3208   55.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2394   34.0038   56.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8631   34.3967   54.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9365   33.0646   51.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570   32.2853   54.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3892   33.2621   52.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0427   31.5889   52.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 27 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-2419994636

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(F)cc4C)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.91321

> <delta_g>
-12.876

$$$$
MCULE-1526259920
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2807   28.5828   56.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4091   27.4854   57.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8068   27.6896   58.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1165   29.0051   58.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5067   29.4970   60.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6561   30.8542   59.9697 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3597   31.1666   58.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9974   30.0278   58.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5825   29.8289   56.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8641   27.8667   53.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650   28.6311   52.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5252   28.9947   53.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8572   28.4134   54.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8164   27.7168   54.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8775   27.2304   52.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0137   24.8981   51.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3123   25.9161   52.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3514   32.5376   58.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5897   32.7203   57.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7023   32.7255   57.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2988   32.8636   55.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2015   33.0762   54.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4763   33.6178   55.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267   33.8151   53.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5440   34.3368   54.2008 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9381   33.4854   52.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6719   32.9479   52.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918   32.7379   53.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4374   32.1455   53.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719   26.4611   56.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8906   26.8433   59.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5005   30.6838   56.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3694   27.0277   51.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0337   27.9286   52.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324   23.9391   52.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1847   25.2627   51.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9083   24.7571   51.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3793   26.1329   53.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772   25.4767   53.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4507   32.6796   57.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3484   33.2764   58.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3024   32.8085   55.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8081   33.8890   56.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6226   33.6467   51.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3557   32.6846   51.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9229   31.9204   54.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8405   32.8647   52.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5603   31.2190   52.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
 29 46  1  0
 29 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-1526259920

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4cc(F)ccc4C)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.88175

> <delta_g>
-13.893

$$$$
MCULE-7075586244
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.1364   28.5683   56.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1837   27.4615   57.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6034   27.6271   58.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0175   28.9122   58.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4737   29.3627   59.8714 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7244   30.7054   59.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113   31.0532   58.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9619   29.9473   57.8036 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5327   29.7863   56.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6908   27.8128   52.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5599   28.7193   52.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2275   29.1185   53.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6953   28.4121   54.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7374   27.5973   54.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7491   27.0916   52.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0511   24.6992   51.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2169   25.8119   52.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5616   32.4102   57.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8282   32.4457   57.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8524   31.9111   57.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6746   33.1346   55.8963 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6382   33.3341   54.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9040   33.7760   55.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9113   34.0074   54.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6556   33.7956   53.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6306   34.0326   52.1202 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4088   33.3461   52.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1405   33.1559   51.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3969   33.1297   53.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8640   26.4604   56.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6247   26.7737   58.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5168   30.6473   55.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2718   26.8290   51.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8932   27.7540   51.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9083   23.7409   52.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1742   24.9082   51.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509   24.6435   51.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2402   26.0230   53.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9428   25.4794   53.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6939   32.6421   57.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6217   33.1551   58.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7473   33.5499   55.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1052   33.9418   56.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022   34.3556   54.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2494   32.5242   50.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9681   34.1346   50.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0070   32.6692   50.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4027   32.7955   53.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-7075586244

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(F)c(C)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-12.03772

> <delta_g>
-10.711

$$$$
MCULE-9032469339
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2299   28.5732   56.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3125   27.4497   57.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6869   27.6109   58.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0176   28.9071   58.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4059   29.3572   60.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5877   30.7142   60.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3083   31.0705   58.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9365   29.9571   58.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5493   29.8007   56.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574   27.8635   53.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8250   28.6740   52.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4702   29.0512   53.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8327   28.4231   54.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8305   27.6774   54.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8885   27.2105   52.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0754   24.8236   51.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2022   25.9882   52.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3656   32.4519   58.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4705   32.5319   57.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6416   32.3727   57.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0055   32.7685   55.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7633   32.9172   54.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0379   33.4840   54.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7169   33.5997   53.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1018   34.1793   53.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1168   33.1208   52.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8436   32.5576   52.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1813   32.4643   53.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525   31.9234   53.6129 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0588   26.4397   56.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7357   26.7452   59.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   30.6739   56.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4248   26.8915   51.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1022   27.9478   51.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9732   23.8845   52.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1879   24.9697   51.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736   24.7752   51.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1941   26.2810   53.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8268   25.6479   53.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4031   32.7089   57.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5678   33.1589   59.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9837   32.8458   55.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5158   33.8435   55.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4651   34.3314   54.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7741   33.4870   52.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0806   35.1440   52.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6522   33.1897   51.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3662   32.1898   51.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-9032469339

> <smiles>
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4cc(C)ccc4F)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.12043

> <delta_g>
-10.486

$$$$
MCULE-3074381323
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.2719   32.7377   54.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5339   31.6803   53.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8523   30.9375   52.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1877   33.8555   52.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1086   34.1067   53.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7547   33.9065   54.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4751   33.4523   54.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5377   33.1935   53.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9004   33.3976   52.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0613   35.0128   47.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4189   34.5912   48.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6846   34.5468   49.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5746   34.0713   50.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8037   33.8346   50.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7012   34.1788   48.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1992   31.4940   54.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2871   30.4518   55.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9164   29.1614   55.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4595   28.8769   54.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9909   28.1370   56.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9159   28.3561   57.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0031   29.6727   57.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4757   29.9091   58.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6259   31.2144   59.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3117   32.2806   58.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8588   32.0448   57.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7072   30.7363   56.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8403   33.2554   55.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1186   34.4647   52.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4831   34.1063   55.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1992   33.2957   55.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1700   33.1976   51.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3505   35.8508   47.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9680   35.3323   46.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5982   34.1703   46.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9183   32.4423   54.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4427   31.1922   53.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9912   28.0805   56.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3496   27.2204   55.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7295   29.0630   59.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9911   31.4023   60.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   33.3131   58.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6193   32.8951   56.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8  9  2  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  9  4  1  0
 27 17  1  0
 27 22  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-3074381323

> <smiles>
Cc1nc(-c2cccc(NC(=O)CN3C(=O)COc4ccccc43)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.48072

> <delta_g>
-11.226

$$$$
MCULE-9738289607
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   19.1958   28.5554   56.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2884   27.4816   57.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7196   27.6995   58.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1035   29.0088   58.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5439   29.5118   60.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7587   30.8549   59.8488 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4500   31.1482   58.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0171   30.0098   57.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5685   29.7961   56.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7310   26.9624   52.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7013   27.6828   53.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6053   28.5234   52.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2902   28.9670   53.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7365   28.3447   54.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7488   27.5414   54.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5139   32.4980   57.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6970   32.5479   57.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8137   32.2219   57.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3540   32.9612   55.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2120   33.1414   54.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8665   32.8266   53.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7769   33.0298   52.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0410   33.5474   52.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3834   33.8561   53.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5994   34.3528   54.1435 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4860   33.6582   54.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9941   26.4618   56.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7735   26.8698   59.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5182   30.6341   55.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0130   26.4293   52.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925   27.6812   51.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2633   26.2390   51.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5860   32.6990   57.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6301   33.2579   58.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3564   33.1600   55.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8699   32.4154   53.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4925   32.7800   51.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7599   33.7098   51.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7787   33.9083   55.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  7  8  1  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 16 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 26 39  1  0
M  END
> <name>
MCULE-9738289607

> <smiles>
Cc1noc(-c2ccc3nnc(CC(=O)Nc4cccc(F)c4)n3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.98583

> <delta_g>
-11.091

$$$$
MCULE-1900891253
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.8506   32.8212   52.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9692   32.7529   50.8637 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0964   33.2391   50.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1422   33.7958   50.9233 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9674   33.8295   52.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8738   34.3503   53.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4016   34.2309   54.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2089   33.6164   54.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8820   33.3647   52.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4476   33.2993   55.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0447   33.3493   55.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3237   33.0423   56.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9992   32.6747   57.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3876   32.6122   57.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0354   32.2544   58.9623 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.1162   32.9161   56.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6990   32.3764   52.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0602   31.2868   52.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9439   30.8883   54.2964 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8381   30.7661   52.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8464   30.3153   52.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8324   30.6175   55.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4063   27.6650   54.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9983   28.2148   56.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568   27.3214   57.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9228   27.7831   58.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1425   29.1440   58.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7990   30.0440   57.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2364   29.5952   56.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1627   33.1692   49.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5078   33.6325   54.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2248   33.0910   56.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4383   32.4358   58.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2145   32.8556   56.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7852   30.4659   52.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7089   31.6490   51.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8433   31.1819   54.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880   30.2280   54.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5345   31.5480   55.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6209   26.9356   55.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9715   28.4869   54.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1939   27.1707   54.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890   26.2431   56.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954   27.0709   59.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5865   29.5098   59.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9704   31.1199   57.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
 22 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8  9  1  0
 29 24  1  0
  9  1  1  0
  9  5  2  0
 16 10  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-1900891253

> <smiles>
Cc1ccccc1CNC(=O)COc1ncnc2onc(-c3cccc(F)c3)c12

> <IC50[nM]>


> <minimizedAffinity>
-11.04928

> <delta_g>
-15.231

$$$$
MCULE-3002155916
     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   22.1829   32.6099   57.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1185   33.4976   58.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3041   32.8129   59.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8780   31.5852   59.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0346   31.4361   58.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9269   33.1622   55.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3288   32.8666   56.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4875   32.8110   57.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0949   33.8976   51.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6514   33.7571   52.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4943   33.3300   53.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7466   33.4531   54.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9792   33.9249   54.8367 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5447   34.1150   53.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3924   30.5071   60.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7575   29.2341   59.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1324   28.8027   58.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7242   27.4997   58.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1019   27.2059   56.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8878   28.2093   55.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1134   27.7736   54.4461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.2976   29.5240   56.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0912   30.6310   55.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9221   29.8024   57.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9755   34.5192   57.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3763   33.1792   59.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9128   33.1660   55.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1434   34.2297   51.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0076   32.9278   50.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4651   34.6402   50.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5753   32.9717   52.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8311   30.6155   61.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2954   30.5663   60.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8913   26.7024   58.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7784   26.1763   56.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9150   31.5761   55.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9867   30.7284   54.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2208   30.3991   54.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2534   30.8293   57.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  6  1  0
  6  7  1  0
  7  8  2  0
  7  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  4  5  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  5  1  2  0
 24 17  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 23 36  1  0
 23 37  1  0
 23 38  1  0
 24 39  1  0
M  END
> <name>
MCULE-3002155916

> <smiles>
Cc1cc(NC(=O)c2ccn(COc3ccc(Cl)c(C)c3)n2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.49527

> <delta_g>
-14.266

$$$$
MCULE-1869028248
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   18.6156   28.5804   54.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0600   29.8862   55.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6538   30.2318   56.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7468   29.2618   57.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1581   29.1354   58.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6742   30.1695   59.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0093   27.8784   59.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4582   27.1718   58.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2830   27.9990   57.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7385   27.6044   55.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7930   27.3779   51.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5498   28.5434   51.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1388   28.9219   52.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9864   28.1548   53.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2264   26.9774   53.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6369   26.5982   52.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0289   26.0666   50.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1660   26.8939   50.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1451   31.6029   56.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5061   32.3947   57.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2970   31.9059   55.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9775   33.1812   56.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4943   33.0542   55.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9764   33.4153   54.6166 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3372   33.2270   53.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1778   33.7201   52.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9660   33.7504   50.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3026   34.1863   53.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1792   34.0157   54.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9444   30.6399   54.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5121   29.8447   60.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7504   30.3147   59.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1432   31.1168   59.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6861   29.1689   50.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7368   29.8443   52.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0920   26.3419   54.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0432   25.6735   52.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8611   25.9445   51.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1447   26.5340   49.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2014   25.0814   49.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6955   31.2029   55.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6189   33.8649   55.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7527   33.5641   57.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9637   33.7177   56.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7587   32.0015   56.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3472   32.7720   53.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8977   33.9032   50.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5486   34.5743   50.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2942   32.7962   50.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1841   34.6404   52.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10  1  1  0
 29 24  1  0
  9  4  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-1869028248

> <smiles>
COc1ccc(-c2cc(C(=O)NCCn3cc(C)cn3)c3c(C)noc3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.89341

> <delta_g>
-15.72

$$$$
MCULE-5045330903
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.0052   31.7527   52.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8423   31.9177   53.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7110   32.5422   54.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8625   33.0567   53.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8216   33.6878   54.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9806   34.2234   54.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1907   34.1339   52.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2421   33.5080   52.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0873   32.9732   52.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0621   32.3091   51.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1412   32.3000   50.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3061   29.1976   50.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1941   29.7477   51.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9727   29.0385   52.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0225   31.0991   51.7349 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5866   31.3547   54.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3089   32.1317   55.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7799   31.5804   56.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3390   32.3694   57.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8254   31.7729   59.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7435   30.3899   59.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1561   29.5837   58.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0633   28.1921   58.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700   27.3896   57.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9556   27.9676   56.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0420   29.3485   56.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6483   30.1812   57.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6636   33.7643   55.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7285   34.7165   54.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1027   34.5562   52.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4000   33.4350   50.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4551   28.6704   50.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9341   30.0236   49.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8800   28.4966   49.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2126   31.6088   51.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7407   31.4186   53.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376   30.2992   54.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   33.4612   57.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2745   32.3923   59.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1445   29.9245   60.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4641   27.7285   59.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4095   26.3009   57.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4817   27.3384   55.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6291   29.7976   55.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  1  1  0
  1  2  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10  1  1  0
 27 18  1  0
  9  4  1  0
 27 22  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-5045330903

> <smiles>
CC(=O)Nn1c(COc2cccc3ccccc23)nc2ccccc2c1=O

> <IC50[nM]>


> <minimizedAffinity>
-10.66378

> <delta_g>
-10.679

$$$$
MCULE-5181723756
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.6729   30.7329   54.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1823   31.9752   55.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5336   32.2836   56.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3801   31.3159   57.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7239   31.6525   58.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942   30.7200   59.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1187   29.4365   59.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7723   29.0848   58.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9045   30.0276   57.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5506   29.6893   55.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2049   28.5489   55.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1309   31.0092   53.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9742   30.4539   53.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3198   30.4314   53.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5825   29.7133   51.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0426   28.3180   52.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048   27.7324   51.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7266   26.4342   51.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0797   25.7099   52.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9100   26.2837   53.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3902   27.5822   53.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3445   33.0131   54.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3017   32.5147   53.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5589   33.0478   53.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1315   33.3263   52.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4107   33.8778   51.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1270   34.1545   53.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5646   33.8743   54.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2839   33.3191   54.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1007   32.6619   58.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8677   30.9990   60.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0173   28.7037   60.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3980   28.0742   58.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0337   30.2043   52.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8094   30.3039   51.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5083   29.5975   51.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9229   28.2999   50.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0697   25.9817   50.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7033   24.6857   52.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1873   25.7122   54.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0449   28.0308   54.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3810   33.1758   53.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6817   33.9716   54.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5683   33.1087   51.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8519   34.0933   50.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1338   34.5929   53.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1307   34.0909   55.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8475   33.0960   55.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 21 16  1  0
 10  1  1  0
 29 24  1  0
  9  4  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-5181723756

> <smiles>
O=C(Cc1ccccc1)Nn1c(COc2ccccc2)nc2ccccc2c1=O

> <IC50[nM]>


> <minimizedAffinity>
-10.6202

> <delta_g>
-9.789

$$$$
MCULE-4053032456
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   22.7785   32.7586   55.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6496   32.9358   56.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9232   32.5611   58.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7014   32.1803   57.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5893   32.3142   56.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2522   33.9692   54.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3176   33.5951   54.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1333   33.0210   54.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3416   33.7234   52.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4964   33.8346   51.9541 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0816   33.9251   50.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8049   34.0543   49.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1170   34.1212   48.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6318   34.0708   48.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9756   33.9436   49.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6850   33.8694   50.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2074   33.7411   51.9589 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651   31.7093   58.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1373   30.3245   57.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2432   29.2489   58.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8517   27.9666   58.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3466   27.7428   57.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2203   28.8027   56.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6267   30.0900   56.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6913   28.5595   54.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8669   29.5484   54.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6806   28.4549   53.9811 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9744   27.4055   54.8257 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.6883   33.2971   56.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2566   32.5669   59.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4526   32.7660   53.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6854   34.2253   47.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1131   34.1334   47.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8766   33.8979   49.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8463   31.6866   59.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7230   32.3967   58.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6389   29.4185   59.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9414   27.1305   59.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0450   26.7279   56.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5433   30.9253   55.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 23 24  2  0
  4  5  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  5  1  2  0
 17  9  2  0
 24 19  1  0
 16 11  1  0
  2 29  1  0
  3 30  1  0
  8 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 18 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-4053032456

> <smiles>
O=C(Nc1ccn(Cc2cccc(C(F)(F)F)c2)n1)c1nc2ncccn2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.46451

> <delta_g>
-14.088

$$$$
MCULE-9329439956
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   18.8691   30.1767   54.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0992   29.4817   54.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0001   28.2519   54.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2898   29.4873   56.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1586   28.0893   56.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4638   27.3713   57.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9072   28.0416   58.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0694   29.4356   58.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7849   30.1711   57.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0564   31.6615   57.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9804   32.1555   58.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5208   31.6070   59.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6290   30.0867   59.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4269   30.2268   52.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7736   30.0877   51.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7435   31.0992   50.6757 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8985   31.6177   52.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3433   31.0797   53.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9971   31.6421   54.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9394   32.1224   52.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0510   32.1835   54.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1613   32.7202   54.6504 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1897   33.3850   53.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5032   33.5322   54.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5391   33.7821   53.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9622   33.1780   52.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6100   32.5860   52.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098   27.5544   55.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3544   26.2768   57.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1334   27.4737   59.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5197   31.9052   56.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0884   32.1629   57.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0066   31.8140   58.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9520   33.2547   58.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1543   32.0189   60.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4732   31.8962   59.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6912   29.8144   59.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0317   29.7232   60.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5696   29.4416   51.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2785   31.9436   56.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263   32.0612   54.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2559   32.6459   55.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7257   34.3512   53.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4571   34.3818   55.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7381   32.6485   55.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7051   34.8619   53.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5085   33.3296   53.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8350   33.9575   51.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   32.4125   51.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8835   32.7125   51.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6620   31.5050   52.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  1  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18 14  1  0
  9  4  1  0
 27 23  1  0
 13  8  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-9329439956

> <smiles>
O=C(CN(C(=O)c1csnn1)c1cccc2c1CCCC2)NC1CCCC1

> <IC50[nM]>


> <minimizedAffinity>
-10.77426

> <delta_g>
-12.757

$$$$
MCULE-7479504593
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   19.0532   30.5323   55.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7334   29.4328   54.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7826   28.1984   55.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1811   28.1317   56.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611   27.0904   57.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7722   27.5962   58.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8243   28.9412   58.3044 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4877   29.3237   57.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4579   30.5585   56.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3090   32.5966   54.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9855   31.8550   54.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4374   27.0573   54.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4020   27.2561   53.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3677   26.1225   53.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9523   25.6267   52.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968   24.3019   51.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7983   23.8368   50.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1489   24.6910   49.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9039   26.0119   49.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3010   26.4796   51.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7090   24.3652   48.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5778   25.4307   47.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2632   29.7879   59.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9947   31.0042   58.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3131   30.8991   58.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9837   32.0234   57.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3436   33.2608   57.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0306   33.3755   58.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3573   32.2531   58.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5745   32.7454   55.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0943   32.0071   54.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2162   33.5741   54.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1970   32.4708   54.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7635   31.6661   53.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8824   26.1425   54.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8958   28.2147   53.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8736   27.2596   52.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8006   25.2802   53.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4673   26.5263   53.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7074   23.6197   52.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9980   22.7940   50.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922   26.6921   49.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1008   27.5234   51.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4609   26.3803   47.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769   25.4779   46.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6941   25.2584   46.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3848   30.1138   59.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9528   29.2090   60.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8217   29.9239   58.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0189   31.9326   57.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8745   34.1469   57.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5244   34.3518   58.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3195   32.3484   59.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 21  1  0
 21 22  1  0
 18 19  1  0
 19 20  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
 20 15  1  0
  8  4  1  0
 29 24  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
M  END
> <name>
MCULE-7479504593

> <smiles>
CCc1nc(NCCc2ccc(OC)cc2)c2nnn(Cc3ccccc3)c2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.72596

> <delta_g>
-18.076

$$$$
MCULE-7295110471
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.6862   31.9947   57.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3824   32.2803   58.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5596   32.9102   58.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0797   33.2616   57.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3146   32.9218   56.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1204   32.3017   56.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7586   33.2771   54.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0702   33.7301   54.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5639   34.1116   53.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8133   34.0880   52.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1072   34.4330   51.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9570   34.1721   50.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9552   33.6792   51.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5027   33.6267   52.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9473   33.1968   53.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5400   32.6757   53.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4592   31.3514   57.5756 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3546   29.5759   56.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9137   28.2522   56.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1422   27.3529   57.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8098   27.7713   58.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2525   29.0917   58.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0348   30.0137   57.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5527   30.1382   54.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814   30.5413   55.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1359   33.1567   59.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0445   33.7808   57.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8596   34.3566   49.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1657   32.5371   54.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8998   33.3964   53.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5235   31.7119   53.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6734   32.0098   57.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3862   27.9203   55.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7944   26.3128   57.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9895   27.0611   59.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7802   29.4112   59.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6476   29.5579   54.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2773   31.0285   53.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2468   29.5163   53.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5  6  2  0
 23 18  1  0
  6  1  1  0
 15  7  2  0
 14 10  1  0
  3 26  1  0
  4 27  1  0
 12 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 24 37  1  0
 24 38  1  0
 24 39  1  0
M  END
> <name>
MCULE-7295110471

> <smiles>
COc1ccccc1Nc1nccc(-c2nnc3ncnn3c2C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.19384

> <delta_g>
-16.532

$$$$
MCULE-2309390290
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.7770   33.0834   53.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5757   32.2886   52.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2550   31.1819   52.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8575   32.8788   52.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1388   32.9770   51.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3278   33.5738   50.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6284   33.6889   49.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2506   34.0767   51.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9494   33.9220   52.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7579   34.3360   53.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1870   34.0097   55.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0374   33.3865   54.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2155   32.8427   55.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8114   33.3407   53.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4117   32.6914   53.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2714   31.2095   54.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9025   28.8459   58.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5495   27.5785   58.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1764   27.3952   56.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1430   28.4653   55.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4976   29.7335   56.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8746   29.9385   57.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1638   31.3277   57.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9642   31.9294   56.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5661   30.9605   55.7272 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6862   30.4438   60.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2828   29.1142   59.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1512   33.9677   54.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4287   32.5872   50.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6478   34.0792   49.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5499   32.6971   48.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9076   34.3746   48.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6582   33.1356   56.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1936   33.2435   55.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1848   31.7454   55.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7751   32.9072   53.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1080   33.2638   54.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9700   30.6292   53.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2317   30.9067   54.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5672   26.7139   58.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9036   26.3890   56.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8482   28.3187   54.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4897   31.8302   58.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0998   32.9973   56.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7275   30.5799   61.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6812   30.6297   59.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9623   31.1512   59.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 22 17  1  0
 14  4  1  0
 25 21  1  0
 14  9  2  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-2309390290

> <smiles>
COc1cccc2c1ccn2CCNC(=O)c1cc(C)nc2onc(C)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.825

> <delta_g>
-10.905

$$$$
MCULE-1800092318
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.3839   32.8199   54.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8429   32.5891   55.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4222   32.7559   56.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2507   33.8741   52.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2292   34.1272   52.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9432   33.9491   54.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6768   33.5161   54.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6863   33.2566   53.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9818   33.4390   52.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8827   34.7336   47.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4004   34.4048   48.5690 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7034   34.1635   48.7679 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8041   33.9324   50.0689 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5379   34.0574   50.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6207   34.3647   49.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3734   32.1735   55.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1560   30.6919   55.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6335   29.9239   54.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5738   28.6238   54.7784 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0775   27.5218   53.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0467   28.5184   56.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1678   27.4062   56.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6923   27.6090   58.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0852   28.8758   58.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9614   29.9775   57.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4331   29.8012   56.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7570   32.6516   53.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2287   34.4683   52.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7178   34.1503   55.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4596   33.3790   55.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2056   33.2376   51.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9589   35.3203   47.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6280   35.3242   46.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6650   33.8079   46.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8847   32.6098   56.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9474   32.5397   54.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3188   30.2947   53.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7178   26.7231   54.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2497   27.8708   53.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8875   27.1332   53.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8588   26.4043   56.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7959   26.7547   58.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4968   29.0123   59.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2742   30.9763   58.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  9  2  0
 14 15  2  0
 15 11  1  0
  9  4  1  0
 26 17  1  0
 26 21  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-1800092318

> <smiles>
Cn1nnc(-c2cccc(NC(=O)Cc3cn(C)c4ccccc34)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.93373

> <delta_g>
-11.997

$$$$
MCULE-2798901468
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.6534   33.0411   54.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3640   32.6046   53.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9138   31.7806   52.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7296   33.1597   53.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1357   33.4227   51.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4109   33.9463   51.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2841   34.2079   52.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8824   33.9474   54.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6146   33.4276   54.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2772   33.1953   55.6395 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8285   34.2143   50.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1629   34.8482   49.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9278   34.8775   48.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0909   34.2508   48.6783 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0435   33.8445   49.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3242   32.5561   54.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0460   31.2343   56.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4275   31.3063   55.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9464   30.1283   55.3523 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2560   29.2728   56.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9720   27.9038   56.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3908   27.2233   57.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0797   27.8942   58.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3713   29.2601   58.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9453   29.9301   57.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1228   32.0353   58.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6853   32.3507   57.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8474   32.8694   58.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0787   33.7336   55.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4480   33.2161   51.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2854   34.6184   52.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5680   34.1529   54.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1477   35.2664   49.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8030   32.3401   53.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7585   33.3180   55.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4284   27.3743   55.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1749   26.1501   57.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4005   27.3404   59.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9150   29.7886   59.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1926   32.0200   59.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4125   31.0522   57.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7975   32.8068   57.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7441   33.1713   56.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3207   32.5764   59.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7821   33.9661   58.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8366   32.4388   58.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 28  1  0
 27 17  1  0
 17 18  1  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
  9  4  1  0
 25 20  1  0
 15 11  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 16 34  1  0
 16 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
 28 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-2798901468

> <smiles>
CC(C)n1c(CNC(=O)c2cc(-n3cnnn3)ccc2F)nc2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-11.26993

> <delta_g>
-9.511

$$$$
MCULE-7240983247
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   20.4166   32.6457   57.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0233   30.2812   55.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3884   31.5468   55.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8982   31.4908   57.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8404   30.1205   57.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2058   29.4409   58.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0222   28.0574   58.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4821   27.3460   57.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1096   27.9941   56.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2977   29.3840   56.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4327   29.9508   54.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9886   31.1932   53.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9317   30.2971   52.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5632   31.3108   53.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8047   32.3613   58.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8702   32.3726   57.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9168   31.7443   57.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4984   33.1655   56.2583 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2442   33.4020   55.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5947   33.2351   53.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2867   33.4563   52.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6148   33.8400   52.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2789   34.0123   53.8999 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5813   33.7903   55.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2563   34.0467   51.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3636   34.0543   50.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4708   33.5322   57.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7305   32.8162   58.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2918   32.4538   55.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6334   29.9971   59.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3072   27.5276   59.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3462   26.2579   57.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6811   27.4316   55.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5573   29.3062   54.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1974   29.4380   53.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3544   31.1261   52.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4048   32.0786   53.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4713   29.5581   53.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1553   30.7494   51.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6799   29.7996   51.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0481   33.1305   59.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7890   31.3587   58.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5819   33.6308   56.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5383   32.9295   53.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7887   33.3288   51.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1065   33.9260   56.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3258   34.0631   50.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5454   34.9509   49.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5301   33.1547   49.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 12  1  0
 12 11  1  0
 11  2  1  0
  2  3  1  0
  3  4  2  0
  4  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 25  1  0
 25 26  1  0
 22 23  1  0
 23 24  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
 24 19  1  0
 10  5  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-7240983247

> <smiles>
COCCn1cc(CCC(=O)Nc2ccc(OC)nc2)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.58465

> <delta_g>
-11.389

$$$$
MCULE-3573444084
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.7104   32.6222   55.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2987   32.8681   56.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2299   32.7874   53.9251 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5161   33.2346   53.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4227   33.4594   54.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7188   33.9009   54.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1220   34.1210   53.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2340   33.9016   51.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9296   33.4569   52.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6581   34.1305   50.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8964   33.7633   50.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9408   34.1222   48.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7436   34.6730   48.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4058   35.2215   47.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9006   34.7216   49.6409 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2514   32.1728   55.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5191   28.5855   54.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5271   29.8736   54.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0687   30.6881   55.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4071   29.8422   56.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9808   30.0775   57.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1667   29.0110   58.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7904   27.7212   58.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2213   27.4598   56.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0379   28.5368   56.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0237   27.4487   54.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3007   27.8755   52.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2112   25.7676   52.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9957   26.7500   51.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5969   32.5542   53.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1086   33.2857   55.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4213   34.0750   55.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1447   34.4695   52.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2256   33.2817   51.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8335   36.1508   47.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3274   35.4378   46.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7979   34.4958   46.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7583   32.5282   54.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8111   32.5996   56.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1634   30.2037   53.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2804   31.0953   57.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6142   29.1939   59.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9428   26.8949   58.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9253   26.4392   56.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3242   26.8812   54.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8880   26.8339   53.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9438   28.5691   52.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3564   28.3629   53.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3110   25.8926   53.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1560   25.8855   52.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5596   24.7646   52.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 26  1  0
 26 17  1  0
 17 18  1  0
 18 19  2  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8  9  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
  9  4  1  0
 25 20  1  0
 15 10  2  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-3573444084

> <smiles>
COCCn1cc(CC(=O)Nc2cccc(-c3nnn(C)n3)c2)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-11.42953

> <delta_g>
-14.212

$$$$
MCULE-2274141805
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.8989   30.7894   58.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9861   31.6069   58.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0317   32.7427   57.7471 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6998   31.4762   59.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5428   30.0738   59.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0865   29.1301   58.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0187   27.8160   58.8768 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5467   27.4745   57.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3479   28.6015   56.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7007   29.6781   57.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8822   28.8742   55.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4565   27.8273   54.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0085   28.0805   53.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9795   29.3847   52.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3977   30.4359   53.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8456   30.1818   55.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1278   32.9899   56.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6623   33.1619   55.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7779   33.5360   54.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9602   34.0151   54.8016 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6851   34.2430   53.6562 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9386   33.8940   52.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1588   33.9064   51.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1859   33.4775   50.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9082   32.9997   50.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6985   32.9880   52.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7107   33.4338   53.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2710   33.4332   57.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7072   32.2018   60.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8575   31.6714   58.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5116   29.7341   60.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7919   30.1009   60.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3539   26.4449   57.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4754   26.7936   55.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6786   27.2482   52.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6272   29.5838   51.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3757   31.4672   53.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1741   31.0189   55.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6485   33.9071   57.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7897   32.1119   56.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2247   32.2135   55.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9251   33.9781   55.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1161   34.2634   50.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3612   33.4887   49.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1260   32.6534   50.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7421   32.6319   52.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  1  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 10  6  1  0
 27 19  1  0
 16 11  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-2274141805

> <smiles>
O=C(CCc1ncc(-c2ccccc2)o1)NCCc1nnc2ccccn12

> <IC50[nM]>


> <minimizedAffinity>
-11.02563

> <delta_g>
-13.99

$$$$
MCULE-2350798807
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.0504   31.4800   56.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6082   32.1937   57.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0834   31.8424   55.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8563   29.9233   59.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0748   28.9847   58.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7723   27.7740   58.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1100   27.1112   57.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0069   27.9234   56.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4337   27.5474   55.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4537   28.4890   54.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9848   29.7649   54.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5334   30.1163   56.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5765   29.1516   57.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8474   28.1073   53.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1146   26.7682   53.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106   29.2064   52.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7175   33.1428   55.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1938   33.0390   55.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0656   33.4969   54.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2340   34.0956   54.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7233   34.3509   53.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8473   33.9015   52.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8182   33.8871   51.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7679   33.3324   50.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6570   32.7432   51.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6809   32.7595   52.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7699   33.3397   53.4324 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4102   31.1830   54.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6736   29.7038   60.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9278   29.8066   58.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5474   30.9560   58.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9731   30.4888   53.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6656   27.9961   52.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9701   26.5042   54.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1354   26.8498   52.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7112   25.9875   52.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4644   29.7299   53.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4804   29.9225   52.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1133   28.7573   52.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6398   33.6658   54.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2011   33.6930   56.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3801   33.6651   56.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4265   31.9861   56.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6468   34.3255   50.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7496   33.3246   49.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8103   32.2912   50.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8538   32.3217   53.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 14  1  0
 14 15  1  0
 14 16  1  0
 10 11  2  0
 11 12  1  0
 12  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
 27 19  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-2350798807

> <smiles>
Cc1noc2nc(C(C)C)cc(C(=O)NCCc3nnc4ccccn34)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.8237

> <delta_g>
-12.304

$$$$
MCULE-1989692895
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.9537   32.5834   56.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3722   32.5164   57.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7953   32.9538   55.2341 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3016   33.3735   53.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3072   33.0758   52.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6333   33.4962   53.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0263   33.6588   54.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2873   34.0330   54.4974 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7225   34.0994   53.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7186   33.7650   52.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1137   33.4611   55.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6970   33.6758   50.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9524   33.7645   50.4045 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2047   32.4779   50.5072 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9550   34.6395   50.3268 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5015   32.2329   55.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2908   27.7590   54.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7482   28.7655   54.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7939   30.1067   54.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2802   30.7588   55.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5138   29.7519   56.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9777   29.7809   58.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1136   28.5859   58.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7931   27.3685   58.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3247   27.3104   56.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1908   28.5155   56.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3657   32.8373   53.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1402   34.4612   53.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3152   31.9939   52.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0092   33.6289   51.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5712   32.7388   56.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9637   34.4386   56.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2086   32.7269   55.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8929   32.5776   56.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8982   26.8952   54.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4954   28.1797   53.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1308   27.4365   53.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4939   30.5864   53.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2315   30.7399   58.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   28.6093   59.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9100   26.4385   58.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0682   26.3481   56.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  7 11  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 18  1  0
 11  3  1  0
 26 21  1  0
 10  6  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
 11 31  1  0
 11 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-1989692895

> <smiles>
Cn1cc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.57199

> <delta_g>
-12.594

$$$$
MCULE-2210477483
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.2640   33.1288   54.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9591   32.7607   53.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4799   31.9332   52.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3782   33.2066   53.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9214   33.4429   52.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2557   33.8652   52.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0504   34.0522   53.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5111   33.8183   54.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1880   33.4000   54.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7220   33.1929   55.8018 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7772   34.0956   50.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1814   34.6763   49.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0275   34.6883   48.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1718   34.1045   49.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0323   33.7417   50.3667 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1096   31.4488   52.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0271   29.9244   52.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0724   29.4524   54.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5077   30.1844   55.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4399   29.4661   56.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9300   28.1889   56.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5481   27.8713   54.4409 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8660   30.0638   57.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0825   29.2990   58.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4902   29.9069   59.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6895   31.2846   59.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4855   32.0567   58.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0788   31.4494   57.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   31.6493   51.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2962   33.2960   51.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0947   34.3819   53.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1331   33.9648   55.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1548   35.0703   49.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5882   31.8671   53.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6417   31.7693   51.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0845   29.5940   52.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8854   29.5004   52.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7892   27.4774   56.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9301   28.2101   58.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6538   29.2953   60.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0073   31.7613   60.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6444   33.1445   58.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9232   32.0662   56.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
 21 22  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 22 18  1  0
  9  4  1  0
 28 23  1  0
 15 11  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 21 38  1  0
 24 39  1  0
 25 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-2210477483

> <smiles>
O=C(NCCc1nc(-c2ccccc2)cs1)c1cc(-n2cnnn2)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.30626

> <delta_g>
-10.517

$$$$
MCULE-2116523423
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   21.1212   32.7068   53.9453 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5091   31.6091   53.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0134   30.8346   52.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1425   33.8383   52.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0336   34.0780   53.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6365   33.8655   54.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457   33.4115   54.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4402   33.1657   53.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8476   33.3819   52.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2137   34.9353   47.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6074   34.5364   48.7354 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8519   34.1188   49.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8315   33.8144   50.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5528   34.0593   50.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7451   34.5165   49.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759   31.4574   53.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7243   30.0019   54.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1086   29.6227   55.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9790   28.2846   55.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3575   27.9077   57.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8522   28.8841   58.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9905   30.2003   57.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6324   30.5900   56.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6093   30.9860   58.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177   29.9946   59.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2693   28.6611   59.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5449   33.2515   54.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0515   34.4355   52.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3426   34.0562   55.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416   33.2468   55.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1399   33.1905   51.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4424   35.7168   47.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0879   35.3281   46.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8094   34.0663   46.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9433   32.0491   54.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4103   31.8118   53.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6406   29.8618   54.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2828   29.3601   53.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5745   27.5286   55.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2636   26.8649   57.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7552   31.6337   56.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6722   31.1931   58.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1824   31.9866   58.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2944   30.0264   60.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5182   30.2626   60.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  8  9  2  0
 14 15  2  0
 15 11  1  0
  9  4  1  0
 23 18  1  0
 26 21  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-2116523423

> <smiles>
Cn1nnc(-c2cccc(NC(=O)CCc3ccc4c(c3)CCO4)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.16977

> <delta_g>
-14.615

$$$$
MCULE-5154971067
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   20.2176   33.6064   54.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0935   32.8160   53.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8740   31.4695   53.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4935   33.2622   53.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9653   33.5038   52.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2977   33.8969   52.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1536   34.0433   53.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6763   33.8012   54.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498   33.4099   54.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8360   33.1892   56.2805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7549   34.1367   50.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1257   34.7592   49.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9153   34.7483   48.6272 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0578   34.1091   49.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9725   33.7335   50.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5313   30.9208   53.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8225   31.2524   54.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1650   30.2620   55.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0042   28.9552   55.8637 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4357   28.3978   57.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8493   29.3733   57.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3890   29.3970   59.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7184   30.5772   59.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5335   31.8354   58.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0275   31.8144   57.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6936   30.5880   57.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6706   30.8476   53.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2886   33.3846   51.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1994   34.3481   52.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3520   33.9200   55.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1178   35.1986   49.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9433   31.3346   52.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6138   29.8260   53.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1323   32.2538   55.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7361   31.2227   54.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5366   28.4589   59.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1365   30.5901   60.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8039   32.7893   59.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8789   32.7508   57.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 26 18  1  0
  9  4  1  0
 26 21  1  0
 15 11  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END
> <name>
MCULE-5154971067

> <smiles>
O=C(NCCc1nnc2ccccn12)c1cc(-n2cnnn2)ccc1Cl

> <IC50[nM]>


> <minimizedAffinity>
-10.85119

> <delta_g>
-13.247

$$$$
MCULE-5956341306
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.3217   33.1369   56.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2097   32.7425   56.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0212   33.3341   56.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2185   33.8864   52.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9595   33.3863   52.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6491   33.1382   53.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6022   33.3815   54.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8540   33.8966   54.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1610   34.1422   53.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4755   34.6971   48.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7138   34.2066   48.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7672   33.8482   50.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5410   34.1434   50.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6930   34.6845   49.7872 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4955   35.2294   47.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0207   35.2047   47.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6151   36.5803   47.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6395   33.0756   58.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2285   32.4980   58.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2606   31.1178   58.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6479   30.7676   59.8942 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5322   29.4007   60.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0792   28.9400   58.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7716   27.6305   58.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3241   27.4575   57.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1479   28.5833   56.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344   29.8227   56.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8929   29.9926   57.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3145   33.6682   55.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2069   33.1867   51.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6558   32.7520   54.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6002   34.1094   55.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1508   34.5396   52.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0756   35.2362   48.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1708   36.1329   46.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1417   34.3369   46.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3816   34.5138   46.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8375   37.0950   48.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5424   36.4620   46.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8935   37.1745   46.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3512   32.3587   58.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6539   34.0351   58.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6323   33.1361   58.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7801   32.4663   57.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8980   26.7648   59.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0865   26.4425   56.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856   28.4221   55.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3090   30.6903   56.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  2  0
 13 14  2  0
 14 10  1  0
  9  4  1  0
 28 20  1  0
 28 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-5956341306

> <smiles>
CC(C)n1nnc(-c2ccc(C(=O)NCCc3nnc4ccccn34)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.25138

> <delta_g>
-14.958

$$$$
MCULE-9343662058
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.9539   33.8208   58.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2921   32.6600   58.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4627   32.1141   58.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4403   31.7070   59.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9269   30.2663   59.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2498   29.5124   58.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9559   28.1387   58.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2905   27.4346   57.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9439   28.1195   56.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2263   29.4657   55.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8734   30.1829   56.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6731   29.9247   54.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4062   28.5636   53.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2819   27.5630   55.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3145   32.8618   57.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7456   32.9288   55.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7663   33.4210   54.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9290   33.9635   55.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5806   34.2771   53.9091 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8062   33.9187   52.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9552   33.9946   51.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9750   33.5254   50.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7615   32.9386   51.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6176   32.8693   52.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6354   33.3609   53.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   31.1638   58.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4827   32.0024   60.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099   31.7580   58.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0102   30.2787   59.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6798   29.7492   60.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2552   27.6160   59.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0508   26.3675   57.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0882   31.2539   56.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7492   30.5073   54.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3201   30.6019   54.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4737   28.6083   53.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2389   28.3013   53.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4249   33.8865   57.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2830   32.3429   57.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4201   31.9233   55.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8954   33.6268   55.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8638   34.4330   51.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0946   33.5872   49.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9738   32.5575   50.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7102   32.4312   53.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 11  6  1  0
 25 17  1  0
 14  9  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END
> <name>
MCULE-9343662058

> <smiles>
O=C(CCc1ccc2c(c1)CCO2)NCCc1nnc2ccccn12

> <IC50[nM]>


> <minimizedAffinity>
-10.47446

> <delta_g>
-11.755

$$$$
MCULE-8608984094
     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   20.6322   31.9018   52.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0934   32.4735   53.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3871   32.6612   54.7743 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   33.0453   53.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9677   33.2996   52.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2518   33.8383   52.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0451   34.1173   53.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5552   33.8540   54.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2744   33.3171   54.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8039   32.9883   56.2788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7231   34.0925   50.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0964   34.7186   49.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8949   34.7287   48.6587 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0408   34.0988   49.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9485   33.7091   50.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1034   32.0119   54.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2620   30.5091   55.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6289   30.1847   56.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0640   31.1943   57.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4202   30.8914   58.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3482   29.5766   59.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9231   28.5759   58.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8559   27.3114   58.8446 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   28.8652   57.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7733   33.2681   55.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3441   33.0729   51.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0512   34.5425   53.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1843   34.0715   55.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0830   35.1455   49.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6142   32.4549   55.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958   32.1619   54.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3116   30.0118   54.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0762   30.1536   54.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1253   32.2333   57.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572   31.6906   59.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6257   29.3329   60.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2365   28.0588   56.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 24 18  1  0
  9  4  1  0
 15 11  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 12 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 24 37  1  0
M  END
> <name>
MCULE-8608984094

> <smiles>
O=C(NCCc1cccc(F)c1)c1cc(-n2cnnn2)ccc1Cl

> <IC50[nM]>


> <minimizedAffinity>
-10.74171

> <delta_g>
-13.906

$$$$
MCULE-7283111796
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.9729   32.6152   53.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4457   31.4387   53.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0492   30.5843   52.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0922   33.8047   52.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9220   34.0072   53.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4513   33.7503   54.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1469   33.2886   54.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3011   33.0799   53.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7825   33.3405   52.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4286   35.1327   47.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7419   34.6422   48.7690 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9435   34.1244   49.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8483   33.7567   50.3302 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5709   34.0682   50.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8397   34.6313   49.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9638   31.3122   53.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6702   30.7848   54.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0267   29.3042   55.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3427   28.9856   56.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2369   27.8019   57.0894 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6227   27.9188   58.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9590   29.1712   58.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4292   29.8642   59.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7045   31.1807   59.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5321   31.9151   58.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0861   31.2612   57.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8015   29.8983   57.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3195   33.2205   54.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9501   34.3706   53.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1098   33.9118   55.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   33.0883   55.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1224   33.1784   51.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8382   36.0570   47.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3608   35.3417   46.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8470   34.3748   46.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5036   32.3065   53.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   30.5775   52.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2547   31.3716   55.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5879   30.8842   55.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735   28.6902   54.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9152   29.0874   54.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5674   29.3295   60.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0676   31.7124   60.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7633   32.9893   58.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9474   31.7934   56.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  1  1  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  8  9  2  0
 14 15  2  0
 15 11  1  0
  9  4  1  0
 27 19  1  0
 27 22  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-7283111796

> <smiles>
Cn1nnc(-c2cccc(NC(=O)CCCc3nnc4ccccn34)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.94264

> <delta_g>
-14.786

$$$$
MCULE-2673982109
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   24.0655   32.5107   56.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9546   32.9910   56.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4562   33.4581   55.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1140   33.4981   54.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3817   34.0436   54.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9664   34.0405   52.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2913   33.4933   51.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0199   32.9434   51.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4391   32.9477   53.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9272   33.4914   50.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1866   34.3033   49.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9205   34.1046   48.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6308   35.0163   47.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7723   35.7642   47.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7602   35.3599   48.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9147   33.0858   57.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0009   31.9087   58.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6376   31.4411   59.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2968   30.0336   58.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3807   28.9667   59.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9530   27.8730   58.9576 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6217   28.2849   57.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1246   27.6112   56.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8632   28.3134   55.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0784   29.7522   55.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5500   30.3902   56.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8188   29.6551   57.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4914   33.8185   55.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9270   34.4801   54.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9683   34.4730   52.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4739   32.5051   50.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4387   32.5128   53.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9497   33.8882   50.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9298   32.4557   49.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2439   33.3033   49.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8713   36.6384   47.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0751   34.0203   58.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9194   33.0653   57.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872   31.0662   58.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752   32.2525   59.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6338   31.5298   60.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8834   32.0793   58.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9545   26.5247   56.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4785   27.7876   54.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8584   30.3089   54.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7215   31.4765   56.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 27 19  1  0
  9  4  1  0
 27 22  1  0
 15 11  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-2673982109

> <smiles>
O=C(CCCc1nnc2ccccn12)Nc1ccc(Cn2cncn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.76093

> <delta_g>
-14.783

$$$$
MCULE-4213281901
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.4096   33.1126   55.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9424   32.8176   57.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1288   32.6543   57.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9489   33.8577   50.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6335   33.4354   49.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8370   33.1938   50.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3515   33.3735   52.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5687   33.1362   53.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1071   33.3238   54.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4319   33.7453   54.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2187   33.9845   53.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6830   33.8006   52.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4532   34.0338   51.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4107   33.8666   47.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8381   34.1305   49.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8844   32.6487   58.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9339   31.2688   58.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6004   30.7472   59.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1277   29.5353   58.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1068   28.3128   59.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6470   27.4570   58.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3838   28.1682   57.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8888   27.8239   55.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7297   28.7868   54.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0538   30.1780   55.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5188   30.5062   56.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6770   29.5044   57.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3834   33.1870   55.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2229   33.2925   48.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7973   32.8597   50.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5267   32.8010   53.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8730   33.8954   55.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4938   34.3679   51.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4750   33.2888   47.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2414   34.8176   47.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1851   33.2892   47.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0414   33.4163   58.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9005   32.7523   57.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2992   30.5479   58.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937   31.3785   59.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7273   30.4971   60.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8479   31.5371   59.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6375   26.7793   55.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3462   28.5154   53.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9201   30.9496   54.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7708   31.5501   56.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
 27 19  1  0
 27 22  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-4213281901

> <smiles>
COc1ccc2cc(NC(=O)CCCc3nnc4ccccn34)cnc2c1

> <IC50[nM]>


> <minimizedAffinity>
-11.24941

> <delta_g>
-10.56

$$$$
MCULE-8078639975
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   23.6489   30.5034   58.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0063   31.5334   58.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7206   31.7168   58.7252 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5537   32.7453   57.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6413   33.1656   56.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4176   33.3540   55.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0161   33.3130   53.9095 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1781   33.5734   53.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2473   33.7790   54.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7442   33.6318   55.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2152   33.6240   51.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0347   33.5532   50.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0787   33.6014   49.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3041   33.7207   48.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4722   33.7912   49.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6499   33.9055   49.0688 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4406   33.7446   51.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9713   30.6434   59.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2831   29.8084   58.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540   28.4313   58.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4406   27.6298   57.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0742   28.2265   56.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2995   29.5616   56.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9020   30.3776   57.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8690   29.9496   54.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3410   28.7055   54.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4725   27.6065   55.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2810   32.6431   58.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6396   33.5776   58.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5388   32.4877   57.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8827   32.3857   56.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1592   34.1186   56.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0648   33.4588   51.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1477   33.5452   49.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3471   33.7588   47.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3772   33.8024   51.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6585   30.0059   59.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2089   31.0775   60.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3634   27.9841   59.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2571   26.5602   57.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0789   31.4430   56.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2734   28.8459   54.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247   28.4467   53.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8  9  2  0
  9 10  1  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 10  6  1  0
 24 19  1  0
 17 11  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 26 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-8078639975

> <smiles>
O=C(CCc1nc(-c2cccc(F)c2)no1)NCc1ccc2c(c1)OCO2

> <IC50[nM]>


> <minimizedAffinity>
-10.17879

> <delta_g>
-12.925

$$$$
MCULE-2789123675
     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   19.9589   29.4704   52.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7971   31.4178   53.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9056   30.9675   52.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1396   31.7040   51.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9383   32.8288   53.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152   33.8321   50.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2962   33.7432   52.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0665   33.9794   53.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5001   33.8639   54.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602   33.5034   54.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3722   33.2579   53.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9541   33.3669   52.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8041   28.7783   52.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0060   28.7999   54.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4611   29.7632   55.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4049   29.1976   56.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9236   27.9430   56.3984 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6603   27.6779   55.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   29.9185   57.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0909   29.2398   58.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4949   29.9385   59.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6392   31.3226   59.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3796   31.9952   58.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5184   33.3268   58.6487 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9776   31.3111   57.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9003   29.2491   51.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9033   29.0964   52.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3722   30.7397   53.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6065   33.0327   54.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3231   33.3914   52.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9996   33.9878   50.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7276   32.8978   50.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4722   34.6758   50.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1257   34.2580   53.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1114   34.0575   55.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7192   33.4112   55.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3491   33.1542   51.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8659   29.2986   52.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7580   27.7316   52.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9780   28.1465   58.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6981   29.3958   60.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9561   31.8791   60.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7777   31.8631   56.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  5  1  0
  5  2  1  0
  2  3  1  0
  3  4  2  0
  3  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 16 17  2  0
 17 18  1  0
 11 12  2  0
 12  7  1  0
 18 14  1  0
 25 19  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-2789123675

> <smiles>
Cc1cccc(CNC(=O)CCc2nc(-c3cccc(F)c3)no2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.24053

> <delta_g>
-12.264

$$$$
MCULE-9556101619
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   23.7438   32.9739   56.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2617   33.6113   53.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3995   34.1302   53.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2926   33.9258   54.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1007   33.3012   55.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4267   33.0862   54.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1568   34.5406   49.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2739   33.5831   48.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7137   32.6332   49.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0331   32.6368   51.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9179   33.5915   51.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4731   34.5389   50.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0397   36.0733   47.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7722   35.5227   48.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3482   32.5920   56.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7461   32.2994   57.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3820   32.2215   58.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2565   31.9943   57.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9271   30.5256   57.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5023   30.0937   56.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2262   28.7462   56.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7435   28.3124   54.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3538   27.8218   57.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7745   28.2337   58.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0707   29.5801   58.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5182   29.9677   59.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3687   32.1405   56.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9138   33.8531   57.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0183   33.5759   47.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0181   31.8793   49.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5872   31.8852   51.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1696   35.2938   51.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2169   36.6918   47.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7074   36.6950   46.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6281   35.2591   46.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7987   32.5391   55.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7941   32.3382   58.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8661   32.5158   56.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3852   30.8308   55.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9301   27.5814   54.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3728   29.1868   54.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5735   27.8508   54.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1214   26.7619   56.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754   27.4911   59.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9066   29.4380   60.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5756   29.6954   60.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3996   31.0532   60.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  5  6  2  0
 11 12  2  0
 12  7  1  0
  6  2  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-9556101619

> <smiles>
COc1cccc(-c2noc(CNC(=O)Cc3cc(C)ccc3C)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.81215

> <delta_g>
-14.061

$$$$
MCULE-1285552827
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.0707   28.5962   56.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3832   27.5812   57.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9735   27.8725   58.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2596   29.1864   58.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9615   30.2100   57.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3769   29.9344   56.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9943   28.4159   53.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1294   28.7700   53.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4601   28.3183   54.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1722   26.4817   50.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3427   27.1555   51.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9152   27.1692   52.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0263   28.0399   52.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1171   28.5177   51.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0577   27.9599   50.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0809   31.1156   55.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2885   31.9198   55.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9698   32.0209   54.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9698   32.9092   54.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8970   33.3510   55.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7828   32.6977   56.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9927   33.3206   53.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2687   33.7220   54.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2140   34.1081   53.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8527   34.0813   51.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6339   33.7014   51.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7351   33.3299   52.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1597   26.5354   56.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2119   27.0583   59.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7190   29.4173   59.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1853   31.2512   58.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4821   27.9988   55.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219   26.1074   51.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6123   27.1957   50.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5084   25.6389   50.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855   26.6257   53.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587   30.7394   54.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3739   31.7699   56.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5259   33.7330   55.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2218   34.4261   53.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6008   34.3867   50.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7361   33.0151   51.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  2  0
 20 21  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6  1  1  0
 21 17  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 16 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-1285552827

> <smiles>
Cc1cc(C(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.25796

> <delta_g>
-16.227

$$$$
MCULE-1915899350
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.1072   28.5924   56.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4011   27.5668   57.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9791   27.8421   58.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2713   29.1504   58.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9916   30.1845   57.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4198   29.9250   56.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0589   28.4521   53.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1954   28.8122   53.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5099   28.3300   54.9945 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2878   26.5873   51.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4600   27.2771   51.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0000   27.2676   52.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0987   28.0950   52.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1798   28.5621   51.3963 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1698   28.0487   50.7074 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1422   31.1174   55.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3523   31.9358   55.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0925   32.0273   54.3713 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0590   32.9373   54.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9109   33.4002   55.9984 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7794   32.7391   56.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1258   33.3483   53.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9595   33.3894   52.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0171   33.7913   51.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2148   34.1413   52.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4178   34.1159   53.5817 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3695   33.7213   54.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1725   26.5252   56.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2029   27.0197   59.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7210   29.3687   59.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2201   31.2213   58.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5335   28.0036   55.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6982   26.2403   51.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6789   27.2711   50.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5899   25.7230   50.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6434   26.7256   53.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7536   30.7523   54.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4127   31.7576   56.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9960   33.1051   52.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9030   33.8294   50.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0470   34.4576   51.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5134   33.6948   55.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  7  8  2  0
  7  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  2  0
 20 21  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  6  1  1  0
 21 17  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 16 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-1915899350

> <smiles>
Cn1cc(C(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.48189

> <delta_g>
-16.58

$$$$
MCULE-8276891855
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   18.2308   29.2301   53.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9738   28.0831   53.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2527   27.4965   55.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8918   28.0741   56.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2594   27.2165   57.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8997   27.7081   58.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1757   29.0676   58.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8214   29.9217   57.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1797   29.4323   56.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8045   29.6763   59.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7809   31.1051   59.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7797   31.7717   58.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3867   32.8781   57.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2856   33.4897   57.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5827   32.9966   56.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9805   31.8890   57.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0828   31.2758   58.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2829   27.1726   52.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7308   25.9718   53.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1009   25.1708   52.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0564   25.6136   51.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6076   26.7958   50.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2270   27.5840   51.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4256   24.8277   50.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5844   23.4818   49.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8405   23.0891   48.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2278   24.2425   48.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5449   25.3299   49.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9559   26.5162   55.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0424   26.1411   57.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1849   27.0185   59.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0497   30.9951   57.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9017   30.1227   55.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7726   31.4490   59.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0541   31.3846   60.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3615   33.2668   58.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9695   34.3616   56.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2919   33.4813   56.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0034   31.4972   57.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4005   30.3957   59.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   25.6590   54.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6488   24.2096   52.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2409   22.8252   50.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5186   24.2753   47.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  1  0
  8  9  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  1  0
 22 23  2  0
  9  4  1  0
 23 18  1  0
 17 12  1  0
 28 24  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 25 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-8276891855

> <smiles>
O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(-n2cncn2)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.38555

> <delta_g>
-15.402

$$$$
MCULE-6280239996
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   21.2564   30.8924   52.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7625   31.6426   53.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3667   32.7591   53.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6605   33.2184   53.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9770   33.4033   52.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2562   33.8563   51.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1663   34.1115   52.7759 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7508   33.8972   54.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5388   33.4623   54.3867 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6364   34.0646   50.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8407   34.5768   49.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6009   34.6056   48.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8469   34.0935   48.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8840   33.7624   49.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3446   31.4359   53.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3174   31.5253   55.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3480   30.3603   55.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9623   29.1118   55.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0258   27.9790   56.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4743   28.0824   57.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8670   29.3204   57.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3191   29.4212   59.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7117   30.6492   59.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6575   31.7926   59.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2105   31.7076   57.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   30.4780   57.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8211   33.2927   54.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2516   33.2016   51.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4705   34.0966   54.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7942   34.9012   49.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3006   34.9522   47.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7011   33.9774   48.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6819   32.2074   53.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0072   30.4290   53.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6073   29.0238   54.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7209   27.0008   55.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208   27.1827   58.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3640   28.5189   59.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0633   30.7121   60.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   32.7631   59.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1720   32.6196   57.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 26 17  1  0
  9  4  1  0
 26 21  1  0
 14 10  1  0
  3 27  1  0
  5 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-6280239996

> <smiles>
O=C(COc1cccc2ccccc12)Nc1cc(-n2cccn2)ncn1

> <IC50[nM]>


> <minimizedAffinity>
-10.64745

> <delta_g>
-10.007

$$$$
MCULE-1401987922
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.5445   32.1947   53.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5276   31.6824   52.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5519   32.9928   54.4892 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7518   33.3620   53.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9439   33.4273   52.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2047   33.8161   52.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2066   34.1201   52.9598 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9046   34.0229   54.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7209   33.6589   54.7625 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4765   33.9062   50.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5467   34.1246   49.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2279   34.1393   48.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5666   33.9224   48.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7298   33.7801   50.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3474   32.0419   54.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8259   31.1952   59.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3232   30.9640   58.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1800   31.9317   57.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6714   31.3443   56.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5118   29.9499   56.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0456   28.8461   55.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9990   27.5797   56.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4079   27.3997   57.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8748   28.4752   58.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9175   29.7421   57.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4003   33.3680   55.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1427   33.1848   51.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7020   34.2642   54.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4636   34.2612   49.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8165   34.2877   47.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3923   33.8748   48.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5712   31.4641   54.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0105   33.0561   55.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0829   30.8535   60.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7639   30.6380   59.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0133   32.2700   59.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4278   32.9967   57.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7204   28.9808   54.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6359   26.7189   55.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3631   26.3967   58.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1994   28.3333   59.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 15  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 17  1  0
  9  4  1  0
 25 20  1  0
 14 10  1  0
  3 26  1  0
  5 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-1401987922

> <smiles>
Cn1cc(CC(=O)Nc2cc(-n3cccn3)ncn2)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.53337

> <delta_g>
-9.287

$$$$
MCULE-4137509724
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   20.5497   30.4405   53.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8028   30.9992   54.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9479   32.3257   54.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6815   30.2558   54.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1330   29.4748   56.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0158   28.0733   56.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4503   27.2979   57.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0084   27.9098   58.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1329   29.3047   58.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6977   29.9006   59.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8281   31.2844   59.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3904   32.0911   58.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8263   31.5139   57.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6880   30.1121   57.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9206   33.1756   53.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2217   33.3076   54.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3439   33.5849   53.8589 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6049   33.9389   54.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3187   34.0912   53.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4014   33.8077   52.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1865   33.5003   52.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6917   33.8341   50.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0122   33.6616   50.2690 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0136   32.8725   49.8627 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3366   35.0233   49.9810 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3562   32.7215   55.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273   30.9903   55.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2828   29.5230   54.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5755   27.5859   55.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3533   26.2029   57.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3569   27.2903   59.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0425   29.2648   60.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2759   31.7354   60.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4876   33.1844   58.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806   32.1663   56.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1473   32.7451   52.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4808   34.1801   53.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1206   34.1300   55.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4124   32.3547   55.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9757   34.0750   55.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3773   34.3732   52.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20 21  2  0
 14  5  1  0
 21 17  1  0
 14  9  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
M  END
> <name>
MCULE-4137509724

> <smiles>
O=C(Cc1cccc2ccccc12)NCCn1ccc(C(F)(F)F)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.65395

> <delta_g>
-10.424

$$$$
MCULE-8472743417
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   20.2885   30.8427   53.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9006   30.9641   52.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1283   31.8842   54.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6202   29.5318   53.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7476   29.7481   54.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2063   31.7818   57.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7463   31.5736   58.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2083   32.8457   58.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5878   30.3555   59.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0708   29.3602   58.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8866   28.0004   58.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3352   27.2657   57.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9716   27.9013   56.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526   29.2795   56.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7122   29.9888   57.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9661   31.3375   57.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7815   33.1671   53.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0566   33.3109   54.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2073   33.5677   53.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4656   33.8919   54.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2129   34.0345   53.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3175   33.7768   52.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0833   33.4937   52.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6468   33.8044   50.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2840   34.9722   50.1036 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9744   33.6311   50.4584 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0041   32.8138   50.0176 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5237   31.7472   55.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3954   28.8060   53.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0326   29.1452   52.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8380   31.8719   58.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5407   30.9223   57.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2871   32.7006   57.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2527   32.7407   60.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8198   33.7056   58.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1654   33.0059   58.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5500   30.0435   59.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9484   30.5230   60.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1675   27.5139   59.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1839   26.1819   57.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5359   27.3053   55.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0374   33.2814   52.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0809   33.9440   54.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9354   34.1478   55.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2275   32.3682   55.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8123   34.0145   55.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2797   34.2936   53.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 23  2  0
 14 15  2  0
 15 16  1  0
 16  7  1  0
 15 10  1  0
 23 19  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
M  END
> <name>
MCULE-8472743417

> <smiles>
CC1(C)Cc2cccc(OCC(=O)NCCn3ccc(C(F)(F)F)n3)c2O1

> <IC50[nM]>


> <minimizedAffinity>
-10.29467

> <delta_g>
-8.283

$$$$
MCULE-9423910978
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   20.7787   31.5596   54.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0364   32.8993   53.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1720   33.7610   54.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4508   33.2859   53.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3619   33.5474   54.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6772   33.9055   54.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0920   33.9951   53.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2004   33.7144   52.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8769   33.3629   52.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6386   33.8228   50.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3453   35.0288   50.0501 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0601   32.8896   49.8022 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.9822   33.6578   50.4656 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4695   31.0772   54.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2814   27.3204   57.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5002   28.6804   57.1164 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2860   29.0065   55.8240 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5740   30.3227   55.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9763   30.8208   57.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9277   29.7346   57.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2539   29.7401   59.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0137   31.0340   59.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4018   32.2786   58.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4100   32.1736   57.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5343   30.8820   53.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0409   33.4706   55.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3883   34.1175   55.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1270   34.2884   52.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1660   33.1454   51.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0834   30.4109   53.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7838   31.9283   54.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2748   27.2792   58.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3146   26.9652   57.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0880   26.6799   57.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3235   29.6900   59.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8844   28.8701   59.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9851   31.1727   60.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0456   30.9279   59.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3622   32.3908   59.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0127   33.1489   59.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7233   32.9253   57.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4343   32.3498   57.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8  9  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 16  1  0
  9  4  1  0
 24 19  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 21 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-9423910978

> <smiles>
Cn1nc(CNC(=O)c2cccc(C(F)(F)F)c2)c2c1CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.21719

> <delta_g>
-10.585

$$$$
MCULE-9471657211
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   17.4791   27.9790   53.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3434   29.3643   53.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0760   29.9582   54.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5106   28.9130   54.8681 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2271   27.7047   54.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1060   28.9172   56.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5830   30.0860   56.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1393   30.0418   58.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2123   28.8376   58.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7213   27.6724   58.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1656   27.7114   56.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3989   31.3544   54.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6244   32.1979   54.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6831   31.6790   53.8302 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2618   32.9744   54.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6045   32.8589   54.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7617   33.2690   53.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9797   33.6460   54.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0173   34.0279   53.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8133   34.0287   52.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5729   33.6424   51.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5473   33.2588   52.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0298   27.4286   51.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9257   26.8806   52.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1788   25.8311   53.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7721   29.8748   52.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5204   31.0443   56.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5213   30.9641   58.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6566   28.8078   59.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7707   26.7207   58.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7700   26.7885   56.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2492   30.9815   53.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4133   33.5182   53.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5674   33.5092   54.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5868   33.5085   55.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7489   31.8047   55.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1196   33.6421   55.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9907   34.3266   54.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6156   34.3281   51.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4116   33.6476   50.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1717   27.9535   51.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6055   28.1293   50.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682   26.5970   50.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7879   26.3872   51.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3244   26.0356   54.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1058   25.8724   52.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5693   24.8308   52.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 24  1  1  0
  1  2  1  0
  2  3  2  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4  5  1  0
  5  1  2  0
 22 17  1  0
 11  6  1  0
  2 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END
> <name>
MCULE-9471657211

> <smiles>
CC(C)c1cc(C(=O)NCCc2ccccn2)n(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.6768

> <delta_g>
-9.648

$$$$
MCULE-9542338573
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   20.6822   30.8708   59.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2143   29.8144   58.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2572   28.6163   59.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8141   27.5696   58.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401   27.6780   57.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3309   28.9481   56.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7709   30.0200   57.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8584   29.2104   55.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8284   30.4957   54.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3789   30.6780   53.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9684   29.5764   52.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0250   28.3331   53.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4582   28.1266   54.6287 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5909   32.1848   58.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9357   32.9877   56.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5766   32.8206   56.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6207   32.4959   57.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9153   32.4709   58.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7368   32.7828   57.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5218   34.0006   52.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2172   33.5287   52.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6756   33.1867   53.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4615   33.3284   54.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7367   33.7905   54.7018 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2359   34.1117   53.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0713   30.7339   60.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8325   26.5736   59.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9869   26.8025   56.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1575   31.3587   55.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3499   31.6847   53.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6085   29.6887   51.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6981   27.4600   52.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6738   32.9361   59.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6278   32.1989   58.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6834   32.9283   55.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9745   34.2782   51.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6169   33.4258   51.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6444   32.8109   53.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2699   34.4832   53.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 15  1  0
 15 16  1  0
 16 17  2  0
 17 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
 17 18  1  0
 18 19  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 19 15  2  0
  7  2  1  0
 13  8  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 25 39  1  0
M  END
> <name>
MCULE-9542338573

> <smiles>
c1ccc(-c2cc(CNc3nccc(-c4ccccn4)n3)on2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.1747

> <delta_g>
-12.419

$$$$
MCULE-2926077352
     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   20.1037   31.5240   55.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0667   31.2500   56.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2365   32.1021   57.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8520   29.8785   57.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1948   28.9749   56.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9490   27.6980   56.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3565   27.3590   58.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9666   28.1698   58.9098 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1914   29.4458   58.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8108   30.3642   59.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5906   32.8540   55.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0468   33.0791   55.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6005   33.9310   52.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0911   34.0477   53.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2636   33.7650   54.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9374   33.3590   54.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4477   33.2480   52.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2766   33.5311   51.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7996   33.5844   49.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2989   34.1768   50.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8686   30.5432   54.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161   30.8586   53.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1399   30.8994   51.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9541   30.7732   50.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7323   31.3044   51.5105 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6535   31.4130   50.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3083   30.5093   52.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4842   29.9620   53.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8528   29.3114   55.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1747   26.3218   58.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5711   30.0088   60.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9023   30.3764   59.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4131   31.3808   59.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9580   33.6161   55.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5431   32.9289   53.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4107   32.1778   55.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0776   33.9531   56.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1316   34.3629   53.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6588   33.8627   55.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4065   32.9368   52.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8820   33.4380   50.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1104   32.7667   49.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2643   34.3429   49.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6378   33.1853   49.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7937   30.4628   53.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5739   29.6152   54.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4272   31.8726   53.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6493   31.8552   51.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8010   30.0380   51.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1784   31.3356   49.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7993   29.7088   50.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6913   31.5099   51.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183   32.2991   49.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6384   30.5118   49.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6902   31.1454   53.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7510   29.6426   52.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1900   29.9191   54.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365   28.9573   53.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 12 11  1  0
 11  1  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 28 22  1  0
  9  4  1  0
  5 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END
> <name>
MCULE-2926077352

> <smiles>
COc1ccc(CCN(CC2CCN(C)CC2)C(=O)c2cncnc2C)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.13508

> <delta_g>
-15.741

$$$$
MCULE-9632649541
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.0880   30.2194   55.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4290   29.5910   54.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0782   28.2584   54.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3589   27.5698   55.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9839   28.1767   56.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2511   27.4313   57.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9010   27.9797   58.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2979   29.3082   58.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0424   30.0770   57.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3805   29.5247   56.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738   27.4939   53.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1511   28.0583   51.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4903   27.3240   50.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0317   26.0713   51.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2379   25.5365   52.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8894   26.1942   53.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7563   31.8779   54.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4470   31.6470   54.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6199   32.5292   55.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2864   33.2290   54.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6355   33.3976   55.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7223   33.7779   52.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5345   33.4784   52.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7223   33.6326   54.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9604   33.9925   54.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6312   34.0950   53.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1105   34.2963   49.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1982   33.8116   50.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1939   30.1441   53.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9412   26.3763   57.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0970   27.3613   59.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8101   29.7513   59.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3594   31.1301   57.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4993   29.0785   51.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3312   27.7901   49.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8679   24.5176   52.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0245   25.7003   54.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3713   31.0776   54.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5666   33.9236   54.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4400   33.4406   53.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8598   32.4851   55.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5748   34.2703   55.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2597   34.6754   50.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5077   35.1026   49.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7766   33.4618   49.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5051   32.7982   50.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0458   34.5100   50.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 22  1  0
 22 23  2  0
 23 24  1  0
 24 21  1  0
 21 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  2 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-9632649541

> <smiles>
CCc1nc(CCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)no1

> <IC50[nM]>


> <minimizedAffinity>
-11.66018

> <delta_g>
-12.396

$$$$
MCULE-1204813456
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   22.8804   33.1045   55.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5500   33.0436   56.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5639   32.7515   57.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8297   32.6776   57.8157 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6446   32.8904   56.7884 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3402   33.7848   51.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1638   34.0797   52.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7025   33.8611   54.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4188   33.3525   54.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5993   33.0674   53.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0724   33.2896   52.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6127   34.2061   49.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7895   34.0236   50.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4577   32.5432   58.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4213   31.1903   58.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7798   30.8602   60.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6071   29.5710   60.4287 N   0  0  0  0  0  2  0  0  0  0  0  0
   20.1518   28.9978   59.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0403   29.9485   58.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5038   29.5657   56.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2925   30.4980   55.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8118   30.0854   54.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5433   28.7398   54.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7536   27.8014   55.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2301   28.2140   56.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6738   33.1960   55.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1735   34.4832   52.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3437   34.0873   55.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4100   33.0635   51.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6914   34.3490   49.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7855   35.0882   48.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5102   33.3131   48.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3844   33.1610   50.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3865   34.9474   50.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5471   33.2695   59.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5289   32.6752   57.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1706   31.5916   60.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5044   31.5622   56.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6451   30.8284   53.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1669   28.4209   53.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5451   26.7375   55.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3932   27.4680   57.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  3  4  1  0
  4  5  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 19 15  1  0
 25 20  1  0
  2 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  CHG  1  17  -1
M  END
> <name>
MCULE-1204813456

> <smiles>
CCc1ccc(-c2cn(Cc3c[n-]nc3-c3ccccc3)nn2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.64187

> <delta_g>
-8.796

$$$$
MCULE-9804234982
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.0945   33.6369   54.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0245   32.8500   54.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8780   31.5688   54.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3986   33.2516   53.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3516   33.4813   54.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6508   33.8613   54.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0133   34.0106   53.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0730   33.7706   52.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7656   33.3834   52.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4159   33.9089   50.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5888   34.2134   49.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3695   34.2324   48.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6574   33.9261   48.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6971   33.7253   50.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5930   31.0411   55.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6664   30.0447   56.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1466   28.7423   56.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1927   27.7783   57.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7525   28.0912   58.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2535   29.3731   58.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2114   30.3669   57.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7105   31.6693   57.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   32.7120   58.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8377   33.7602   58.6082 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9892   33.3294   58.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9691   32.0785   57.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7087   30.9628   54.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0744   33.3615   55.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3920   34.0439   55.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0369   34.3166   52.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0276   33.1831   51.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5068   34.4052   49.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0537   34.4412   47.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5386   33.8587   48.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9644   31.8858   55.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1791   30.4940   54.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6915   28.4815   55.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7857   26.7724   56.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8020   27.3309   59.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6900   29.6151   59.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0139   32.6703   58.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8791   33.9705   57.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 21 16  1  0
 26 22  1  0
  9  4  1  0
 14 10  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-9804234982

> <smiles>
O=C(NCc1ccccc1-n1cncn1)c1cccc(-n2cccn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.1813

> <delta_g>
-12.42

$$$$
MCULE-7080780731
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   22.6368   31.4515   58.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6611   32.1581   57.5653 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9897   32.8561   56.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1250   33.2874   55.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510   31.8090   57.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9533   30.3372   57.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2118   29.4426   58.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9407   28.0839   58.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073   27.5958   57.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1456   28.4614   56.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6142   27.9898   55.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3413   28.7578   53.9357 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6186   30.0689   54.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1448   30.6456   55.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4189   29.8436   56.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576   33.1081   56.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7350   33.3822   54.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8057   33.0005   53.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0583   33.2258   52.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2577   33.8298   51.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1996   34.1968   52.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9411   33.9664   54.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5358   34.0707   50.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6967   34.4888   49.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3727   34.5922   48.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6571   34.2304   48.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7691   33.9123   49.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4086   31.6168   59.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5920   30.3750   58.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6456   31.8298   58.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9750   32.0705   58.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6666   32.3710   57.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6340   29.8236   59.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1476   27.3979   59.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1886   26.5223   57.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4023   26.9131   54.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4161   30.7220   53.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3476   31.7263   55.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7941   33.9776   56.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9998   32.1861   56.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8654   32.5175   53.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3151   32.9286   51.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1457   34.6679   52.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6925   34.2467   54.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6243   34.7039   49.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 21  1  0
 21 22  2  0
 15  6  1  0
 22 17  1  0
 15 10  1  0
 27 23  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
M  END
> <name>
MCULE-7080780731

> <smiles>
CN(Cc1cccc2cnccc12)C(=O)Cc1ccc(-n2cnnn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.86731

> <delta_g>
-12.068

$$$$
MCULE-5048231767
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   21.5025   32.9226   54.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5745   33.0528   55.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4112   32.3997   54.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4362   33.9470   48.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8342   33.8048   49.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5706   33.3717   50.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5187   33.4277   51.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4726   33.1147   52.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6473   33.2644   53.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9516   33.7106   54.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9559   34.0130   53.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7586   33.8874   52.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5599   34.1236   51.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2387   31.9088   54.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9188   30.4020   54.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8216   29.8930   53.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4264   30.4605   51.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0603   30.1893   51.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1864   30.7943   52.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4452   30.2255   54.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2403   29.5999   55.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9810   28.2204   55.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2486   27.5220   57.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7757   28.1883   58.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0274   29.5479   58.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5227   30.2011   59.1361 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7640   30.2516   56.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4225   32.3528   53.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5023   34.1988   48.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3335   32.9999   48.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9205   34.7481   48.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7704   33.0484   49.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5144   32.7494   52.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1163   33.8013   55.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9246   34.3557   53.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4078   32.0349   55.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3784   32.4909   54.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8613   30.1836   53.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7004   28.8010   53.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5843   31.5491   51.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0478   29.9856   51.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3602   31.8804   52.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1451   30.5846   52.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7863   30.7386   54.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2434   29.1451   53.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588   27.6791   55.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0411   26.4434   57.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9900   27.6437   59.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9680   31.3317   56.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 15  1  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 12  7  1  0
 20 15  1  0
 27 21  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-5048231767

> <smiles>
Cc1cn2cc(C(=O)NCC3(c4cccc(F)c4)CCOCC3)ccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.24461

> <delta_g>
-10.707

$$$$
MCULE-4673652740
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   24.2159   33.8613   51.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1939   34.1868   52.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9527   33.9818   53.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7381   33.4400   54.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7716   33.0944   53.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0093   33.2940   51.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4472   36.3553   47.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4793   35.1671   48.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5628   33.8123   47.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6125   33.1101   48.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8393   31.7790   49.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4266   34.0535   49.9951 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4614   35.3210   49.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4803   33.2271   55.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4371   32.9640   56.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7375   32.8473   57.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4246   33.0613   57.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2096   33.2819   56.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4634   32.9936   58.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0495   32.6270   58.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8973   31.1916   57.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5561   30.6682   56.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2833   31.3983   55.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5048   29.3327   56.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8141   28.9944   57.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8643   27.5970   58.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0567   30.0717   58.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4154   29.9305   59.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1564   34.6055   52.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7273   34.2498   54.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8151   32.6613   53.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2442   33.0039   51.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4225   37.2686   47.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3454   36.3638   46.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5498   36.3153   46.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5839   33.4013   46.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8505   31.3764   50.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9998   31.1744   48.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8121   32.2341   59.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4169   33.9930   58.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3555   32.8356   58.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307   33.2304   57.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9070   32.4055   55.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2118   31.4795   54.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5291   30.8508   54.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8677   27.5019   59.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9841   27.0802   57.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7793   27.1447   57.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5721   30.2625   60.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6410   28.8765   60.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2989   30.5479   60.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 18  2  0
  4  5  1  0
  5  6  2  0
 12 13  1  0
 13  8  2  0
  6  1  1  0
 18 14  1  0
 27 21  2  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END
> <name>
MCULE-4673652740

> <smiles>
Cc1cc(N)n(-c2ccc(-c3noc(CCc4c(C)nn(C)c4C)n3)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.687

> <delta_g>
-12.014

$$$$
MCULE-4720932251
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.7069   33.0566   55.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9895   33.6224   56.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6028   32.2220   55.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3311   31.4306   54.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2760   33.6577   52.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7967   33.7176   53.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9658   33.5256   54.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5998   33.3012   54.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0696   33.2299   53.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9027   33.4191   52.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1688   33.8646   50.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6012   34.6413   47.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6002   33.2831   48.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3749   32.1485   47.9428 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4709   31.1552   48.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7530   31.6578   50.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8278   32.9873   49.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5811   32.2241   56.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   31.3442   57.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4973   31.9843   58.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8533   31.2527   59.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6815   29.8707   59.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1628   29.1946   58.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0313   27.8603   58.8943 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5302   27.1858   57.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1413   27.7890   56.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2764   29.1701   56.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7970   29.9279   57.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9870   30.4284   54.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5511   31.9247   53.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2501   31.3414   53.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8678   33.9174   53.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3847   33.5509   55.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9987   33.0253   52.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4805   33.3810   51.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2101   33.6704   51.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0331   34.9008   50.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6017   35.3852   48.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4994   34.7746   47.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7032   34.7759   47.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4427   33.2545   56.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6511   31.8255   56.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6298   33.0763   58.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2684   31.7609   60.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9658   29.2990   60.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4260   26.0939   57.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7367   27.1975   55.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9734   29.6795   55.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 11  1  0
 11  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  8  9  1  0
  9 10  2  0
 17 13  1  0
 10  5  1  0
 28 19  1  0
 28 23  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 18 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-4720932251

> <smiles>
Cc1nnnn1Cc1ccc(C(=O)N(C)Cc2cccc3ncccc23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.3485

> <delta_g>
-14.21

$$$$
MCULE-2469058991
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.5043   32.9693   53.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8706   33.1998   53.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6014   33.2394   54.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9143   33.4775   54.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5223   33.6787   53.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7011   33.6216   52.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3770   33.3712   52.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1930   33.8126   50.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3550   34.1299   49.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8795   34.3054   48.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2427   34.1580   48.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0931   33.8493   49.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5491   33.6783   50.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0376   31.7605   53.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8183   31.1603   53.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1064   27.4340   56.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3321   28.8985   56.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0017   29.3446   55.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2088   30.6460   55.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7003   31.5299   56.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0278   31.0610   57.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8444   29.7345   57.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2483   29.2288   58.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4779   30.3404   59.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3047   31.4659   59.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5582   32.0854   58.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   33.6099   54.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5365   33.5134   55.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6015   33.8741   53.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2732   34.2415   50.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2240   34.5550   47.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6541   34.3004   47.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2314   33.4126   51.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8487   31.0174   53.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7486   32.0309   52.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4244   30.3311   53.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0457   31.9350   53.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0767   27.2413   57.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1509   27.1307   56.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9262   26.8571   56.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4528   28.5686   59.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2059   28.7018   58.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5056   30.7401   60.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0232   29.9235   60.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4855   32.2373   60.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2635   31.0592   59.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7115   32.6691   58.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2751   32.7147   57.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 17  1  0
  7  2  1  0
 26 21  1  0
 13  8  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-2469058991

> <smiles>
Cc1nc(CCNc2nccc(-c3cccnc3)n2)nc2c1CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.70332

> <delta_g>
-13.684

$$$$
MCULE-2813287869
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   24.4382   33.1198   56.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4856   33.0949   55.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1875   32.8629   56.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7090   33.3467   54.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8993   33.8865   53.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1772   34.1443   52.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2220   33.8323   51.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321   33.2846   52.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8085   33.0465   53.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4943   34.1038   50.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5202   34.6129   49.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197   34.8567   48.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1000   34.5837   47.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0746   34.0945   48.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7477   33.8700   49.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8715   32.7250   57.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3665   32.5729   57.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7576   31.6238   56.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6919   32.0463   55.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6222   31.2673   54.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9735   29.7902   54.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3179   29.3306   56.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2741   27.9495   56.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5929   27.4634   57.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9605   28.3534   58.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0169   29.7264   58.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7157   30.2541   57.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4368   32.7867   55.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6677   34.1215   54.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8517   32.5865   53.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5083   34.8221   49.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0571   35.2558   47.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3356   34.7760   46.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5344   33.4720   50.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3899   31.8353   58.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2013   33.6499   58.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2270   32.2030   58.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8817   33.5530   57.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4533   33.1193   55.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6654   31.8536   55.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6478   31.4235   55.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5671   31.6154   53.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1125   29.2110   54.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8523   29.6320   54.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847   27.2484   55.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5542   26.3834   57.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2083   27.9793   59.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3062   30.4145   59.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 27 18  1  0
  9  4  1  0
 27 22  1  0
 15 10  1  0
  3 28  1  0
  5 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-2813287869

> <smiles>
O=C(NCCN1CCCc2ccccc21)c1cnc(-c2cccnc2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.1467

> <delta_g>
-17.216

$$$$
MCULE-3523784479
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.1977   32.2851   52.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1889   32.7886   53.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5735   31.6368   54.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8572   30.6330   53.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5993   30.5147   52.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0748   30.8832   52.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9296   33.8098   50.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2955   33.5925   51.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9738   34.0018   52.7585 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3442   33.8206   53.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0961   33.2526   54.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4668   32.8472   52.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0680   33.0408   51.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4130   31.0417   53.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7626   31.7802   54.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0399   30.5722   52.1634 O   0  0  0  0  0  1  0  0  0  0  0  0
   18.9027   29.2988   54.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1954   29.0891   55.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1278   27.8924   56.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4575   27.8509   57.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8634   28.9815   58.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1637   28.8966   59.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5641   30.0214   60.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6805   31.2537   59.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3654   31.3387   58.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9471   30.1939   57.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6167   30.2351   56.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6655   33.4919   54.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3945   33.2968   53.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3716   31.1125   55.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8297   32.0559   55.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5213   29.4785   52.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1329   31.2130   51.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5451   30.2379   53.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5761   30.7418   51.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9621   34.1636   50.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9377   32.8631   49.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3553   34.5624   49.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8544   34.1443   54.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6165   33.1256   55.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8146   26.9729   55.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3921   26.8920   58.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8130   29.9522   61.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0121   32.1390   60.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4439   32.3022   57.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6914   31.1878   55.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  4 14  1  0
 14 15  2  0
 14 16  1  0
  4  5  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  6  1  1  0
 27 18  1  0
 26 21  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 11 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  CHG  1  16  -1
M  END
> <name>
MCULE-3523784479

> <smiles>
Cc1nccc(N2CCC(Oc3ccc4ncccc4c3)(C(=O)[O-])CC2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.50191

> <delta_g>
-10.565

$$$$
MCULE-6387312942
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.5263   31.4325   53.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5454   32.0212   54.4914 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5317   32.8742   54.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5651   33.3186   56.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6014   33.2759   54.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9641   33.5615   54.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9269   33.8959   53.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6119   33.9626   52.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3165   34.2654   51.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4586   34.1456   50.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2462   33.7782   50.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3062   33.6545   51.7935 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3094   33.3088   52.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3522   31.8307   55.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3873   30.5168   56.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9995   29.3597   55.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0331   28.1156   55.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4591   28.0130   57.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8510   29.1226   58.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2487   28.9219   59.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6282   29.9893   60.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6346   31.2786   59.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2261   31.4825   58.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8177   30.4002   57.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4907   30.3362   53.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6392   31.7877   52.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4346   31.7295   52.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2091   33.5026   55.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9469   34.1152   53.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2961   33.0656   52.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2868   32.6560   56.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4772   31.8148   54.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6661   29.4421   54.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7253   27.2165   55.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4853   27.0222   57.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9503   29.8218   61.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9526   32.1206   60.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2211   32.5017   57.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 24 15  1  0
 13  5  2  0
 24 19  1  0
 12  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END
> <name>
MCULE-6387312942

> <smiles>
CN(Cc1cccc2ncccc12)C(=O)c1ccc2nnnn2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.30873

> <delta_g>
-13.316

$$$$
MCULE-6959920188
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.2785   30.9815   59.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3400   28.8639   56.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4454   27.5999   57.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8423   27.5382   58.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1224   28.6219   59.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9994   29.8103   58.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6065   29.9698   57.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744   30.5559   53.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1377   29.4334   52.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1669   28.1835   53.1559 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5494   28.0553   54.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9249   29.1078   55.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8699   30.3873   54.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2338   32.2060   58.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6360   32.7451   58.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8348   32.9256   56.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9343   33.1636   56.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4775   33.2416   54.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1500   33.0709   54.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7234   32.8588   56.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3680   33.4934   53.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9174   33.4045   52.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7966   33.6513   51.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1073   33.9812   51.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5834   34.0778   52.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7038   33.8325   53.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5029   30.9852   60.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2240   26.6942   56.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9358   26.5479   59.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4316   31.5579   52.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299   29.5685   51.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5649   27.0405   54.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1414   31.2666   55.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7315   31.9964   57.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6839   32.9654   59.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7611   33.7139   58.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3778   32.0242   58.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8701   33.1400   52.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578   33.5856   50.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7989   34.1753   50.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0716   33.9068   54.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  2  0
 19 20  1  0
  6  7  2  0
 12 13  2  0
 13  8  1  0
  7  2  1  0
 20 16  1  0
 26 21  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-6959920188

> <smiles>
c1cncc(-c2ccnc(NCCc3nc(-c4cccnc4)no3)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.3475

> <delta_g>
-9.292

$$$$
MCULE-4902807019
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.0185   32.4470   54.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9106   31.7722   54.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8042   30.4044   54.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1956   32.3858   53.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324   33.1662   54.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1236   33.7120   54.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5434   33.4627   52.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7442   34.0060   52.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1538   33.7524   51.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3654   32.9543   50.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1751   32.4183   50.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4489   31.6482   50.0461 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7295   32.6508   52.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5735   32.1186   52.6263 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5734   29.6993   54.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8199   28.3113   55.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2755   28.4165   56.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5213   29.4894   57.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9202   28.9447   58.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8717   27.6050   58.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4566   27.2502   57.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3032   29.7750   59.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0107   30.9890   58.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3623   30.9201   58.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0152   32.0430   58.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3260   33.2452   57.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822   33.3258   58.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3267   32.2045   58.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6079   29.8811   53.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5858   33.3474   55.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7365   34.3391   54.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3654   34.6369   53.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0930   34.1805   50.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6777   32.7453   49.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0050   30.2940   55.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0175   29.5671   53.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8853   27.7322   55.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5996   27.8082   54.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4069   30.0793   60.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9514   29.2159   60.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9114   29.9735   58.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0751   31.9789   57.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8424   34.1302   57.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4375   34.2741   58.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2654   32.2739   59.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 20  2  0
 20 21  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 21 17  1  0
 14  4  1  0
 28 23  1  0
 13  7  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 22 39  1  0
 22 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-4902807019

> <smiles>
O=C(NCCc1nc(Cc2ccccc2)no1)c1ccc2cccc(F)c2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.73182

> <delta_g>
-13.249

$$$$
MCULE-2047321855
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.2627   32.5911   55.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934   32.8051   55.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6725   32.0057   56.6106 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1037   33.9818   49.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5185   33.7684   50.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2715   33.2843   50.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2301   33.2847   52.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2020   32.9058   53.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3849   33.0090   54.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6790   33.4755   55.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6658   33.8410   54.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4596   33.7646   52.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2447   34.0640   51.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7560   31.6432   57.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8132   32.7213   58.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9279   32.2441   59.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2224   30.2247   57.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5169   29.8052   56.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0220   28.5068   56.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3574   28.1367   55.1921 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2031   27.5888   57.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8856   27.9798   58.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3800   29.2813   58.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0182   29.6360   59.6920 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6764   31.8198   56.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1325   34.3570   49.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1146   33.0298   48.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4992   34.7174   48.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4753   32.9643   50.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2517   32.5267   52.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8504   33.5291   56.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6274   34.1972   54.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8492   33.7320   57.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7224   32.8068   58.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7823   32.9049   59.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9926   31.8349   60.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3535   30.5124   55.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8116   26.5651   57.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0344   27.2680   59.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14 15  1  0
 15 16  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 12  7  1  0
 16 14  1  0
 23 17  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 21 38  1  0
 22 39  1  0
M  END
> <name>
MCULE-2047321855

> <smiles>
Cc1cn2cc(C(=O)NC3(c4cc(F)ccc4F)CC3)ccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.17672

> <delta_g>
-11.859

$$$$
MCULE-8730621187
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.3895   32.2211   54.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8250   32.2038   56.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1143   32.4699   55.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4339   32.7577   54.6123 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3202   32.5550   53.8494 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6442   33.2088   53.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7907   33.2339   52.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9954   33.6804   52.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0284   34.0807   52.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8207   34.0087   54.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6684   33.5812   54.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9794   31.9327   54.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7698   27.6733   53.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9640   28.5607   52.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263   29.9356   53.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9052   30.4476   54.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7080   29.5513   54.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6419   28.1745   54.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3073   25.9551   52.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6081   26.3565   53.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0433   32.3626   57.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2761   32.3198   58.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7897   30.9497   58.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4532   30.4292   60.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0430   29.1611   59.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1313   28.8559   58.6533 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7768   27.5302   58.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5670   29.8953   57.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9684   32.9063   51.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1244   33.7144   50.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9822   34.4437   52.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6385   34.3164   54.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7025   32.4953   53.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2853   32.2305   55.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2723   28.1727   52.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   30.6201   52.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983   29.9355   55.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2797   27.4857   55.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6861   25.7634   53.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8498   26.7539   52.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3795   25.0374   52.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6370   31.4420   56.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6965   33.2476   57.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9424   32.6587   59.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3987   32.9763   58.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5221   31.0064   60.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6041   26.8845   59.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8603   27.5796   57.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5956   27.1156   57.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7118   29.8931   56.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 12  1  1  0
  1  2  1  0
  2  3  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4  5  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  5  1  2  0
 28 23  2  0
 11  6  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-8730621187

> <smiles>
COc1ccc(Cc2nc(CCc3cnn(C)c3)n(-c3ccccn3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.75071

> <delta_g>
-11.134

$$$$
MCULE-9316865030
     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
   20.5440   32.0126   58.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6436   29.7992   53.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9905   29.4021   55.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9326   28.0406   55.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2865   27.6353   56.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7006   28.6115   57.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1053   28.3963   59.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4474   29.6869   59.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8765   29.9269   60.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2222   30.6126   58.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7670   29.9392   57.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4288   30.3707   56.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7158   32.3272   57.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7759   32.6937   56.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1359   32.8576   56.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8754   32.5952   57.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9392   32.2448   58.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6830   33.2759   55.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9237   33.2050   53.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4933   33.6169   52.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7937   34.0796   52.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5177   34.1432   53.8805 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9561   33.7370   55.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6798   32.6036   58.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7880   32.2607   59.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9200   30.6275   53.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5548   30.1213   53.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2020   28.9396   53.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6034   27.2877   54.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2360   26.5787   57.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4996   31.4321   55.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8901   32.8296   53.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9232   33.5751   51.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2549   34.4080   51.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  1  1  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 15 16  2  0
 16 17  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11  6  1  0
 17 13  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
 12 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  END
> <name>
MCULE-9316865030

> <smiles>
Cc1ccc2oc(=O)n(Cc3nc(-c4cccnn4)no3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.58707

> <delta_g>
-17.428

$$$$
MCULE-2801132135
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   24.2900   33.0017   56.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0555   32.9914   56.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2515   32.5056   57.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8316   31.3603   57.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1509   31.0268   59.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6270   30.9614   59.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0947   32.2241   58.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7875   32.5303   57.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1242   29.6951   58.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0440   28.5574   59.2454 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.6021   27.5891   58.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3956   28.1602   57.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7176   29.4995   57.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6319   30.4458   56.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7324   30.0139   54.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7004   28.6884   54.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8390   28.3118   53.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9875   29.2508   52.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9954   30.5673   53.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8582   30.9454   54.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3903   33.4915   54.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3663   33.6005   53.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9835   33.3409   52.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9118   33.4711   51.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1980   33.8658   51.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6118   34.1332   53.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6866   33.9855   54.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607   30.4799   57.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8699   31.6322   58.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5195   30.0497   59.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3948   31.8351   59.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2251   30.9250   60.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0191   32.0930   58.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2932   33.0678   59.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4666   31.7824   56.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4995   33.5537   56.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0071   27.6145   56.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2548   31.4049   56.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6465   30.5054   55.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611   27.9378   54.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8328   27.2716   53.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3103   28.9535   52.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3215   31.3096   52.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8528   31.9848   54.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5912   32.7899   54.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9889   34.4962   55.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9512   33.0346   52.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6308   33.2655   50.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9279   33.9682   50.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0006   34.1836   55.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6  7  1  0
  7  8  1  0
 27 22  1  0
  8  3  1  0
 13  9  2  0
 20 15  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
M  CHG  1  10  -1
M  END
> <name>
MCULE-2801132135

> <smiles>
O=C(Cc1cccnc1)N1CCC(c2[n-]ncc2Cc2ccccc2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.88559

> <delta_g>
-13.548

$$$$
MCULE-5575604507
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.4014   32.9219   53.8127 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7672   33.1607   53.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4748   33.2171   54.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7891   33.4604   54.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4211   33.6507   53.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6229   33.5778   52.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2972   33.3207   52.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1399   33.7537   51.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2834   33.9919   50.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7893   34.1496   48.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1572   34.0669   48.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0287   33.8470   49.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5009   33.7057   50.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9715   31.6315   53.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7932   31.0604   54.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4094   27.6094   57.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5201   29.0490   57.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1442   29.3871   55.8136 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2377   30.6913   55.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6531   31.6902   56.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0229   31.3004   57.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9828   29.9997   57.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4212   29.9057   59.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1533   31.2463   59.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4903   32.2346   58.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7328   33.6109   54.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3923   33.5100   55.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5010   33.8498   53.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1982   34.0551   50.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1174   34.3349   47.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5558   34.1869   47.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2026   33.5399   51.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8127   30.9250   53.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6499   31.7806   52.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4134   30.1644   53.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9966   31.8164   54.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4030   27.5268   58.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4764   27.1902   57.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2674   27.0525   57.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5628   29.8237   60.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0358   29.0219   59.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0517   31.6039   60.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2277   31.1423   59.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6479   32.7612   59.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1512   33.0409   58.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 17  1  0
  7  2  1  0
 25 21  1  0
 13  8  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-5575604507

> <smiles>
Cc1nc(CCNc2nccc(-c3cccnc3)n2)nc2c1CCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.58354

> <delta_g>
-12.275

$$$$
MCULE-9429707544
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   20.5738   31.7738   54.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2679   31.5053   54.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3931   32.3530   54.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9648   30.0714   55.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3594   29.3539   53.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9683   30.0270   52.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0960   28.0085   54.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4205   27.1275   53.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4372   27.3936   55.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100   28.0952   56.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3202   27.4347   57.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9010   28.0917   58.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1901   29.4507   58.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7637   30.1830   59.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8723   30.1317   57.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2970   29.4635   56.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9968   33.1108   54.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0056   33.1206   52.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3851   33.9604   52.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4170   34.2377   53.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0355   33.9175   54.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7465   33.4479   54.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3319   33.4976   53.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7551   32.8284   50.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3784   34.1168   51.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2646   31.0098   54.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4272   30.9583   52.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8723   30.2588   52.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3192   29.3564   52.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8305   26.3581   53.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7554   27.7361   52.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   26.6431   52.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1019   26.3597   57.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1298   27.5345   59.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024   29.7217   60.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8618   30.1284   59.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4477   31.2361   59.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0726   31.2113   57.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4591   33.5909   54.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1032   33.6525   53.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6704   33.8399   52.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0615   32.1032   52.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6735   34.0220   55.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1696   33.1050   55.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9823   32.0512   51.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9158   32.4985   49.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6399   33.0026   49.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0998   34.8994   50.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3577   34.3879   50.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 23 19  1  0
 16  4  1  0
 16 10  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
M  END
> <name>
MCULE-9429707544

> <smiles>
CCc1nccn1CCNC(=O)c1c(C)c(C)nc2ccc(C)cc12

> <IC50[nM]>


> <minimizedAffinity>
-10.61112

> <delta_g>
-13.096

$$$$
MCULE-4626051735
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.3583   30.2074   52.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1276   29.3888   51.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9252   29.5052   50.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9684   30.3885   50.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1749   31.1848   51.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3657   31.0932   52.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2882   32.1614   51.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8723   32.5349   52.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9399   33.4437   52.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3790   33.9594   51.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7525   33.5485   50.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7286   32.6655   50.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5994   33.8474   54.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7277   34.4259   54.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9690   33.5805   55.2158 O   0  0  0  0  0  1  0  0  0  0  0  0
   17.1474   30.4890   53.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5350   30.1487   53.7617 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0974   30.7029   54.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2671   29.6747   56.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9492   28.3363   55.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1164   27.3419   56.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6110   27.6735   58.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9379   28.9770   58.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4132   29.1998   59.5975 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7205   30.4672   59.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5881   31.5436   59.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1094   31.3032   57.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7639   30.0007   57.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7286   28.8536   49.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6040   30.4582   49.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4930   32.1141   53.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2091   34.6802   51.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1099   33.9669   49.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5914   30.6254   54.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1166   31.4213   52.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6888   29.6767   52.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0839   31.1307   54.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3894   31.4607   55.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5634   28.0739   54.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598   26.2988   56.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7460   26.8778   58.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0985   30.6520   60.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8526   32.5603   59.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9985   32.1422   57.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5  6  2  0
 28 19  1  0
  6  1  1  0
 28 23  1  0
 12  7  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-4626051735

> <smiles>
CN(Cc1cccc2ncccc12)c1nccc(-c2cc(C(=O)[O-])ccn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.44777

> <delta_g>
-12.433

$$$$
MCULE-2327870673
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.8425   32.1002   54.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0898   31.9685   53.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2568   30.9306   53.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4769   30.3822   54.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4346   31.1817   55.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8255   30.9651   56.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8938   29.6393   57.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2692   29.3693   58.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5667   30.4207   59.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9248   30.1683   60.7935 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4868   31.7354   59.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1112   32.0106   57.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9915   33.0474   54.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0461   32.7155   53.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3090   34.0201   51.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3784   33.7996   53.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4808   34.1395   53.7441 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2296   33.8208   55.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9848   33.2890   55.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5714   32.9014   56.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3937   33.2351   53.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2452   30.4192   52.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1956   28.9705   52.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9951   28.1198   53.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5866   26.8842   53.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5022   27.0320   52.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2089   28.2906   52.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6483   28.8068   56.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3282   28.3309   59.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7186   32.5609   59.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0402   33.0535   57.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4527   32.9840   55.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6152   34.0633   54.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7407   33.1647   52.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1155   31.6203   53.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9843   35.0518   51.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3023   33.8557   51.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5889   33.3164   51.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1671   33.4599   57.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5051   33.1328   56.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337   31.8224   56.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2568   30.8192   53.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5250   30.7431   51.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8521   28.4225   54.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9115   26.1746   52.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 14  1  0
 14 13  1  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 21 16  1  0
  5  1  1  0
 12  6  1  0
 27 23  1  0
  7 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-2327870673

> <smiles>
Cc1noc(C)c1CCc1nc(Cn2cncn2)nn1-c1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.619

> <delta_g>
-14.038

$$$$
MCULE-7255075316
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   20.2745   29.9086   57.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3239   28.8621   58.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7553   27.7122   58.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1429   27.5519   56.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1297   28.6572   56.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6877   29.8262   56.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5219   28.6244   54.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8725   27.4928   54.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2966   27.5144   53.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4053   28.6906   52.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0642   29.7714   52.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6194   29.7732   54.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5771   26.3090   52.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7539   26.0445   51.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8531   25.6506   53.2633 O   0  0  0  0  0  1  0  0  0  0  0  0
   20.8264   31.2961   59.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8271   31.1342   58.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3623   32.2629   57.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3826   32.6451   56.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9378   32.8140   54.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7834   33.1838   53.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1237   33.3880   54.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1670   33.7480   53.4679 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2526   33.8059   54.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9009   33.4928   55.6286 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5895   33.2252   55.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7313   32.8519   56.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7837   26.8516   58.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6879   26.5966   56.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8126   26.5811   54.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   28.7563   51.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1422   30.6898   52.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8307   30.3060   60.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7221   31.8559   59.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9259   31.8482   59.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4163   31.9891   56.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2203   33.1254   58.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8732   32.6450   54.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4246   33.3027   52.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0823   32.7301   57.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5  6  2  0
 27 19  2  0
  6  1  1  0
 26 22  1  0
 12  7  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 16 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 21 39  1  0
 27 40  1  0
M  CHG  1  15  -1
M  END
> <name>
MCULE-7255075316

> <smiles>
CN(Cc1ccc2nonc2c1)c1nccc(-c2cc(C(=O)[O-])ccn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.13767

> <delta_g>
-16.658

$$$$
MCULE-8063670726
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.3926   31.1249   54.4223 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2020   30.7868   53.8499 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4051   31.0308   52.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6036   31.6234   52.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1863   31.7463   53.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4009   32.4389   53.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7189   32.9394   55.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8978   33.5413   55.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8159   33.6730   54.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0401   34.2430   54.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5034   34.1091   53.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6020   33.4599   52.2259 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5665   33.1919   52.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3244   32.5434   52.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3705   30.0371   59.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033   30.2813   58.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0891   31.5954   58.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8467   31.8590   56.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6247   30.8099   55.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6067   29.4966   56.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8561   29.2202   57.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8326   27.7916   58.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3775   30.7732   51.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9817   31.0193   52.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5487   30.1634   53.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2338   31.8889   51.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9916   32.8209   55.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1348   33.9270   56.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1122   32.1253   51.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6926   30.6567   60.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2012   28.9751   60.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4131   30.3010   60.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2713   32.4308   58.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8298   32.8990   56.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3942   28.6671   55.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8323   27.7719   59.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9262   27.2945   57.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7222   27.2650   57.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5591   31.4402   50.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4504   29.7181   51.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6072   30.2753   53.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1644   29.4076   53.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
  1  2  1  0
  2  3  2  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 16  1  0
  5  1  1  0
 14  6  2  0
 13  9  1  0
  7 27  1  0
  8 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-8063670726

> <smiles>
Cc1ccc(-n2nc(CC(N)=O)nc2-c2ccn3nnnc3c2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.19244

> <delta_g>
-13.385

$$$$
MCULE-5773373632
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.6237   31.3284   53.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2046   31.0625   52.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7380   30.4219   53.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5242   29.1298   53.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8348   32.6590   54.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8206   32.9337   56.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1169   33.1666   55.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3701   33.5753   54.8612 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3227   33.6708   53.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3204   34.0418   52.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0214   34.0728   51.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6930   33.7323   50.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7473   33.3801   51.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0606   33.3486   53.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2769   33.0390   54.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0245   30.6544   55.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2852   29.6359   56.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0664   28.2639   56.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3011   27.3404   57.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7647   27.7747   58.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0092   29.1125   58.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4626   29.4399   59.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7110   30.7379   60.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5268   31.7506   59.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0563   31.4081   57.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7754   30.0638   57.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3962   28.3564   54.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6214   29.1754   52.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3936   28.8821   52.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4331   32.5702   55.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3138   33.4416   53.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5357   33.4958   57.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7979   33.2723   56.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9080   31.8600   56.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3332   34.3025   52.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7990   34.3619   50.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4654   33.7625   49.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7351   33.1188   51.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3189   31.6443   55.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9543   30.5722   54.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7052   27.9173   55.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1212   26.2698   56.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9416   27.0347   59.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0809   31.0030   61.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7449   32.7970   59.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9008   32.1952   57.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15  5  1  0
  5  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 15  7  2  0
 26 17  1  0
 14  9  1  0
 26 21  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END
> <name>
MCULE-5773373632

> <smiles>
Cc1nc2ccccn2c1CC(=O)N(C)Cc1cccc2ncccc12

> <IC50[nM]>


> <minimizedAffinity>
-11.02585

> <delta_g>
-12.752

$$$$
MCULE-3152219161
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.1418   31.3213   58.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9449   31.6933   59.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4286   32.9609   59.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9017   33.3984   58.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6433   32.3881   57.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293   28.4215   56.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4806   27.3387   56.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0146   27.5495   58.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2245   28.8479   58.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9219   29.9458   57.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3599   29.7217   56.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1452   28.7181   53.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5816   28.2437   54.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8433   32.4935   56.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8173   32.1272   55.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0078   32.2239   53.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2229   32.6759   53.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2700   33.0310   54.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0697   32.9258   55.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5379   33.4820   53.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4909   33.8825   54.6002 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5511   34.2232   53.8912 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3157   34.0690   52.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0794   33.6224   52.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4254   33.3566   51.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4384   33.5521   60.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3901   34.3620   58.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3344   26.3117   56.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2699   26.6905   58.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6293   29.0106   59.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0958   30.5808   55.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6679   28.5395   52.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0854   29.2863   53.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6418   27.6809   54.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8587   31.7623   55.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   31.9414   53.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3555   32.7524   52.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8905   33.1876   56.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4192   32.9477   51.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3467   34.2941   50.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0230   32.6300   50.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  3
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 19  2  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 19 14  1  0
 24 20  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-3152219161

> <smiles>
C=Cc1cccc(-c2nccn2-c2cccc(-n3nnnc3C)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.6872

> <delta_g>
-13.725

$$$$
MCULE-4699145334
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.7756   31.0090   53.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3456   29.5795   53.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7096   28.9866   52.8055 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6749   27.6849   53.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2287   27.4201   54.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5917   28.6518   54.8135 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1099   28.7833   56.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1930   27.6198   56.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6883   27.6769   58.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0798   28.9041   58.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9843   30.0383   57.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5003   30.0172   56.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4025   31.1501   58.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7749   30.5824   59.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5759   29.1553   59.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4459   31.3441   52.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1519   32.8069   53.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3281   33.3783   54.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8279   31.7555   52.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4940   33.9322   52.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2200   34.1183   53.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6305   33.8922   54.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3045   33.4670   54.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718   33.2606   53.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1679   33.5054   52.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5407   33.8991   49.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1905   34.1982   50.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4884   31.1984   54.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8820   31.6419   53.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2198   26.9029   52.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8614   26.6539   56.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7615   26.7723   58.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4242   30.9412   56.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8390   30.7955   60.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1260   31.0391   60.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8894   32.1620   51.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4376   30.4359   51.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5741   31.2565   52.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2684   34.4469   53.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2109   34.0491   55.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8350   33.2941   55.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5868   33.3600   51.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5589   33.4472   49.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4049   34.8253   49.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1560   33.1936   49.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 17  1  0
 17 18  2  0
 17 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 24 25  2  0
 25 20  1  0
  6  2  1  0
 12  7  1  0
 15 10  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-4699145334

> <smiles>
COc1cccc(C(=O)NCCc2ncnn2-c2ccc3c(c2)OCO3)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.61972

> <delta_g>
-9.978

$$$$
MCULE-2070461256
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   21.3244   32.6298   52.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3037   34.1085   49.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0626   33.8948   50.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8561   33.3943   51.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5698   33.1492   52.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5611   33.4444   53.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7449   33.4101   54.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800   33.0040   55.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9711   33.8257   55.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6012   34.1550   54.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7551   33.9356   53.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0774   34.1746   51.7473 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9236   31.3783   52.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4631   31.0065   52.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3142   30.1606   53.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8163   28.8746   53.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377   28.3053   55.4717 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5207   29.8005   55.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6977   30.6874   55.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8703   30.0231   57.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9432   28.9577   58.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2803   29.1075   59.6030 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5392   30.3753   59.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4683   31.4436   59.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1371   31.2949   57.8081 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7190   33.1027   53.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1206   34.8326   49.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5795   33.1528   48.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3880   34.4970   48.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2170   33.1879   56.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8547   33.5890   55.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5515   31.9334   55.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0531   31.4864   51.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5568   30.5761   52.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8842   31.9318   52.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0947   30.4205   51.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4575   28.2990   52.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173   27.9470   57.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8158   30.5654   61.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6897   32.4529   59.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 19  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 19 15  1  0
 11  6  1  0
 25 20  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  2 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
M  END
> <name>
MCULE-2070461256

> <smiles>
Cc1nc(NCCc2csc(-c3cnccn3)n2)c2c(C)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.33365

> <delta_g>
-12.036

$$$$
MCULE-8170313398
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   22.1411   32.8897   58.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9180   33.3164   55.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9524   33.3179   55.9998 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3535   33.1453   57.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0140   33.0554   57.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6908   33.1522   55.7544 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7698   34.0455   49.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4836   33.8373   51.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2411   33.3962   51.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0266   33.2171   52.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0637   33.4861   53.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2647   33.9151   53.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4751   34.0921   51.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6583   32.7660   57.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2130   31.3575   57.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6778   31.0206   56.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6753   32.0966   55.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2359   29.8556   55.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736   28.8556   56.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8845   27.6050   56.5426 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1792   27.0667   57.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7326   27.8930   58.6396 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7927   29.0573   57.9421 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2704   30.3091   58.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8044   30.3644   59.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4454   31.9800   58.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2531   33.7869   58.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6548   34.6893   49.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9609   33.0739   49.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9042   34.5265   49.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4391   33.1914   50.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0518   32.8683   53.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0567   33.1310   58.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5156   33.3598   56.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6730   33.0869   55.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5737   31.9943   54.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7774   31.9901   54.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9733   26.0121   57.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9709   30.2781   60.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5089   29.5344   59.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3239   31.3211   59.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  6  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  6  2  1  0
 24 15  2  0
 23 19  1  0
  1 26  1  0
  1 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 21 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-8170313398

> <smiles>
Cc1ccc(-c2noc(CCc3c(C)nc4ncnn4c3C)n2)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.50925

> <delta_g>
-11.556

$$$$
MCULE-8322823481
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.6291   30.8670   59.7051 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2253   29.7998   58.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2666   28.5486   59.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   27.5749   58.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4218   27.8041   57.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4127   29.1216   56.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8074   30.1212   57.6872 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   29.5423   55.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8863   30.8974   55.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4544   31.2774   53.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1098   30.2844   52.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735   28.9682   53.2844 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6038   28.6349   54.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5637   32.1615   59.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7393   32.8963   56.1654 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   32.7131   56.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6203   32.4469   58.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0118   32.4864   58.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6888   32.7691   57.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0301   34.2540   52.9504 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7751   33.8717   53.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8567   33.7675   52.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5501   33.3702   52.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1683   33.0792   53.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0999   33.1862   54.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4133   33.5864   54.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9499   30.7503   60.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8779   26.5377   58.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0971   26.9855   56.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1679   31.6693   55.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3896   32.3392   53.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7652   30.5844   51.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6725   27.5639   54.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6318   32.9340   59.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6156   32.1596   58.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5275   32.7689   56.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4900   32.3034   59.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1590   33.9970   51.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8176   33.2851   51.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1360   32.7659   53.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1535   33.6741   55.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 15  1  0
 15 16  1  0
 16 17  2  0
 17 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
 17 18  1  0
 18 19  2  0
 25 26  2  0
 26 21  1  0
 19 15  1  0
  7  2  1  0
 13  8  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 18 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-8322823481

> <smiles>
Fc1cccc(-n2cc(CNc3nccc(-c4cccnc4)n3)cn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.72428

> <delta_g>
-13.946

$$$$
MCULE-4633037025
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.2369   31.5338   54.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3565   32.3417   55.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4956   31.8645   54.3556 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8881   30.0896   59.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   29.3985   58.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8410   28.0672   58.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2286   27.4395   57.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9738   28.1071   56.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4017   27.4196   55.3788 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1678   28.0369   54.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5627   27.2164   53.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4575   29.3713   53.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0140   30.0917   55.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3242   29.4659   56.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   30.0927   57.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8893   33.2370   54.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3716   33.4375   53.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8709   33.6355   52.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2309   33.8135   52.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0830   33.7871   53.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6659   33.5937   54.6644 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3268   33.4121   54.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9777   33.1912   56.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8296   32.7485   57.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2000   32.6522   58.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9393   33.0469   58.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7486   33.3927   56.7982 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1828   31.1122   54.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4969   29.6751   60.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9761   29.9339   59.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6697   31.1668   59.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0111   27.5085   59.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9393   26.3820   57.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9634   26.4038   53.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9175   27.8547   52.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   26.7886   52.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2553   29.8524   53.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2649   31.1489   57.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3510   33.5793   53.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6383   33.8127   54.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1718   33.6496   51.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6144   33.9708   51.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1587   33.9312   53.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8922   32.5084   57.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1286   33.0790   58.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 14  8  1  0
 22 17  1  0
 27 23  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 24 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-4633037025

> <smiles>
Cc1ccc2nc(C)cc(C(=O)NCc3cccnc3-n3cncn3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.95508

> <delta_g>
-12.143

$$$$
MCULE-3599037458
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   22.2881   33.0260   53.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0218   32.4845   53.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6290   32.5403   55.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5582   33.1421   55.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5900   33.4262   55.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0028   33.4719   50.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8249   32.7427   50.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9291   32.5922   51.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1937   33.1695   52.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3765   33.9031   52.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2710   34.0524   51.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9982   34.2035   47.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7288   34.1344   48.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6516   34.4479   47.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9539   33.6680   49.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   32.1172   55.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0232   30.6700   55.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4519   30.3876   54.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1880   29.0779   53.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4879   28.0180   54.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0418   28.2658   55.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3032   29.5821   56.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8233   29.7589   57.5423 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1897   30.9596   58.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5365   30.6807   59.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3930   29.3498   59.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9897   28.8000   58.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8408   27.3345   58.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4572   32.0967   52.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5959   32.2810   49.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0056   32.0123   51.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6060   34.3683   53.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948   34.6325   51.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8643   34.2506   48.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0767   33.3083   46.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9791   35.1019   46.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9296   33.4372   49.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4433   32.2482   56.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5788   32.7360   55.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2093   31.2182   53.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7426   28.8848   52.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2885   26.9845   54.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2767   27.4239   56.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2021   31.9439   57.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8828   31.4280   60.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7897   26.8312   59.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9178   27.1349   57.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7048   26.9534   57.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  3  4  1  0
  4  5  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 22 17  1  0
 27 23  1  0
  2 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-3599037458

> <smiles>
CC(=O)Nc1ccc(-c2cn(Cc3ccccc3-n3ccnc3C)nn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.79062

> <delta_g>
-12.915

$$$$
MCULE-2331149833
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   19.2712   28.3570   56.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3940   27.3148   56.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7604   27.5918   58.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9984   28.9101   58.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8712   29.9610   57.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4957   29.6838   56.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5278   28.4272   53.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8698   28.0182   54.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7211   27.2699   54.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1334   27.0520   53.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8761   28.3629   52.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2532   28.5317   51.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0360   29.7642   50.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593   30.7934   51.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1280   30.5490   52.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3293   29.3657   53.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1120   31.1989   58.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2479   32.3217   57.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5551   33.0724   57.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6345   32.7728   56.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1452   33.1085   55.3280 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7599   32.7539   54.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1958   31.7621   56.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297   33.4179   54.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3443   33.8225   54.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2080   34.1141   53.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8662   34.0355   52.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6041   33.6409   51.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6755   33.3257   52.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2012   26.2773   56.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8617   26.7742   59.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2899   29.1257   59.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3756   30.5046   55.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2755   26.8613   55.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8222   26.4462   52.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1734   26.5312   53.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7147   27.7049   50.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3181   29.9219   49.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2710   31.7761   50.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6739   31.3666   53.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4415   33.0554   57.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3498   34.1531   57.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9293   32.7381   58.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5299   33.3718   56.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8850   31.7023   56.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1432   33.6647   55.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7465   32.2890   53.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1498   31.5433   55.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8060   30.8476   55.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6934   33.9095   55.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2329   34.4281   53.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2881   33.5631   50.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6622   33.0038   52.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  1  0
 22 23  1  0
  5  6  2  0
 16 11  1  0
  6  1  1  0
 23 18  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
M  END
> <name>
MCULE-2331149833

> <smiles>
O=C(NCc1ccccn1)c1cccc(OC2CCN(c3ccncc3)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.35923

> <delta_g>
-14.395

$$$$
MCULE-9638296456
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.6739   32.9892   54.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0299   33.2328   53.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8355   33.3288   54.9097 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1324   33.5746   54.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6524   33.7296   53.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7570   33.6160   52.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4472   33.3557   52.5823 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1511   33.7527   50.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4791   33.6114   50.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7787   33.7488   49.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8616   34.0146   48.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5891   34.1630   48.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1951   34.0450   49.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1686   31.7755   53.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9473   31.2214   54.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3621   27.6205   57.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5230   29.0711   57.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1976   29.4697   55.7877 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3365   30.7844   55.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7510   31.7383   56.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0701   31.2895   57.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9811   29.9729   57.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3698   29.8099   59.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303   31.1221   59.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5256   32.1664   58.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0622   33.6239   54.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8150   33.6562   55.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7204   33.9325   53.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2760   33.3937   51.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8275   33.6338   48.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8192   34.3908   47.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1391   34.1797   50.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9622   31.0138   53.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8693   32.0272   52.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497   30.3602   53.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1779   32.0046   54.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3477   27.4907   58.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   27.2510   56.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2028   27.0530   56.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4875   29.7239   60.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9535   28.9013   59.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0040   31.4403   60.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2080   30.9975   59.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6819   32.6963   59.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2184   32.9680   58.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 17  1  0
  7  2  1  0
 25 21  1  0
 13  8  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-9638296456

> <smiles>
Cc1nc(CCNc2nccc(-c3ccncc3)n2)nc2c1CCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.22776

> <delta_g>
-11.84

$$$$
MCULE-3192639975
     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
   21.2670   32.8367   54.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6525   33.2786   53.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6049   33.5678   54.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8767   33.9384   54.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2199   34.0284   53.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3460   33.7812   52.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0438   33.3849   52.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7523   33.8889   50.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3811   32.8168   50.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5644   34.9167   50.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0535   32.8358   55.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9546   31.9957   56.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4507   27.4313   57.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7961   28.8842   58.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2232   29.3165   59.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5607   30.6487   59.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4813   31.5696   58.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0529   31.1681   57.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6820   29.8219   57.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2335   29.3837   55.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1040   31.8179   53.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5535   33.5480   53.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3042   33.4900   55.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   34.3146   53.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3274   33.1568   51.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6773   32.8584   49.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5584   31.9678   50.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8460   33.8623   56.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9628   32.4525   56.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3366   26.9515   58.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5077   27.3480   57.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2553   26.9326   57.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   28.5956   60.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8910   30.9762   60.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7578   32.6196   58.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4498   28.6180   55.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8343   30.2494   55.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0897   28.9645   55.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 12  1  0
 12 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  6  7  2  0
 18 19  2  0
 19 20  1  0
 19 14  1  0
  7  2  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 20 36  1  0
 20 37  1  0
 20 38  1  0
M  END
> <name>
MCULE-3192639975

> <smiles>
Cc1cccc(OCCc2cncc(C(N)=O)c2)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.16811

> <delta_g>
-11.287

$$$$
MCULE-5586929286
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.4230   32.8487   53.9697 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2994   32.2148   53.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0436   31.1687   52.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6302   32.8616   52.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215   33.4067   54.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5631   34.0130   53.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1156   34.0844   52.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4289   33.5565   51.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1811   32.9455   51.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0220   33.6278   50.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1985   34.4275   49.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9365   34.1305   48.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5758   35.1530   47.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6918   36.0087   47.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6891   35.5646   48.6437 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1826   32.2116   54.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0540   29.8866   55.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2748   29.0166   56.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8204   29.5256   57.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1661   30.8733   57.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9709   31.7454   56.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3953   31.2587   55.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7850   31.1606   59.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3307   29.9368   59.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1759   28.7822   58.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3665   28.1068   53.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5412   29.5013   54.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6528   33.7824   54.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8860   33.3571   55.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1080   34.4358   54.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976   34.5586   52.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6311   32.5288   50.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0229   34.0796   50.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0764   32.6059   49.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3328   33.2513   49.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6252   35.2749   47.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7377   36.9396   47.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7869   31.6531   53.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4706   32.9888   54.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0201   27.9496   56.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2610   32.8028   56.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8816   31.2147   59.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4898   32.1260   59.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0848   29.6824   60.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3844   30.1369   60.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1153   28.2221   58.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4386   28.0224   59.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3017   27.5893   54.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4402   27.9379   53.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225   27.7146   53.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 22 17  1  0
  9  4  1  0
 25 19  1  0
 15 11  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END
> <name>
MCULE-5586929286

> <smiles>
COc1cc2c(cc1CNC(=O)c1cccc(Cn3cccn3)c1)CCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.33601

> <delta_g>
-11.342

$$$$
MCULE-3579898908
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   19.7999   32.1174   54.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637   31.7635   52.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2620   30.8246   53.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2557   30.6321   54.6757 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2360   31.4650   55.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9715   33.0339   54.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0710   32.6317   53.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2131   33.7737   52.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2999   34.2608   52.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1173   34.1260   54.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9132   33.5246   54.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514   33.2856   53.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2409   33.5978   50.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9565   33.7120   50.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3861   30.0934   52.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228   30.7462   52.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9846   30.0774   52.8961 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179   31.7802   51.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6159   31.4950   56.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6634   30.1180   57.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2436   29.0034   56.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2769   27.7171   56.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   27.5182   58.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1904   28.6035   58.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1689   29.9064   58.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6858   31.0328   59.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3897   33.0230   55.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6203   34.0370   53.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7223   32.8722   52.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2477   31.5580   53.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8359   34.4541   55.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4893   33.2854   55.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0987   33.5215   50.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1968   32.7000   49.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3559   34.4893   49.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4273   34.6268   50.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3541   32.8133   50.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8563   30.0881   51.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2534   29.0669   52.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0330   30.4699   52.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1550   29.1816   53.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6122   31.9536   56.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8501   32.0754   57.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8834   29.1509   55.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9335   26.8611   56.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7629   26.5056   58.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5647   28.4376   59.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5663   30.7724   60.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7507   31.2000   59.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1181   31.9492   59.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
  7  6  1  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  3  4  2  0
  4  5  1  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 12  8  1  0
  5  1  1  0
 25 20  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END
> <name>
MCULE-3579898908

> <smiles>
CCc1nccn1CCc1nc(CC(N)=O)nn1Cc1ccccc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.71917

> <delta_g>
-12.183

$$$$
MCULE-5401080692
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   18.9702   30.3647   54.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5452   29.5724   53.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2698   28.3983   54.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5360   28.4046   55.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0523   29.6416   55.7894 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6067   30.0057   57.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8827   31.3620   57.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4523   31.7630   58.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7658   30.8169   59.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5128   29.4681   59.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9281   29.0385   58.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6676   27.5614   57.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2111   31.8333   54.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5326   32.1238   53.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2893   33.2581   54.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5666   34.0036   50.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0416   33.7727   52.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7654   33.6696   53.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8183   33.4573   54.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9697   33.2752   55.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6142   33.4441   53.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7272   33.6340   52.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7458   27.2087   53.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9613   27.5996   52.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9722   28.5281   52.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2123   27.1769   51.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6462   32.1170   56.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6525   32.8282   58.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2127   31.1309   60.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7750   28.7240   60.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5863   27.1001   58.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7287   27.4091   57.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4977   27.0971   57.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2404   32.2906   55.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   32.2556   53.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3217   32.4093   52.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1553   31.2176   53.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3887   33.0241   55.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7207   34.1874   54.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5718   34.4457   51.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6205   33.0461   50.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8973   34.6904   50.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8550   33.7431   53.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3527   34.0174   56.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6438   32.2623   56.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0250   33.4107   56.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5908   26.5722   53.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0708   26.6691   54.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010   28.8374   51.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993   28.9173   53.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 15  1  0
 15 14  1  0
 14 13  1  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 21 22  1  0
 22 17  2  0
  5  1  1  0
 11  6  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
M  END
> <name>
MCULE-5401080692

> <smiles>
Cc1cc(C)n(CCCc2nc(CC(N)=O)nn2-c2ccccc2C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.58232

> <delta_g>
-11.802

$$$$
MCULE-3923748990
     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
   23.2296   32.9557   56.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9821   32.6581   57.4318 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0531   32.3751   58.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8229   32.5253   57.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8665   32.8771   56.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5767   33.5348   52.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8600   34.0431   52.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5762   34.1912   53.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0236   33.8286   55.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7671   33.3256   55.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0166   33.1669   53.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540   32.2648   58.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6537   30.8181   59.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1199   29.8748   58.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9904   28.4959   58.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4785   27.6112   57.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1029   28.1305   56.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2208   29.4702   56.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7219   30.3670   56.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7925   29.7759   54.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3977   28.4723   54.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5866   27.4237   55.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0124   33.4237   51.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3136   34.3375   51.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9968   32.7572   53.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6925   32.9400   59.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7367   32.4395   58.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6840   30.5262   59.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0009   30.7546   60.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2966   28.1133   59.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3792   26.5371   57.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8073   31.4369   56.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3322   28.5084   53.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388   28.2343   53.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  4  5  2  0
 10 11  2  0
 11  6  1  0
  5  1  1  0
 19 14  1  0
 22 17  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
 21 34  1  0
M  END
> <name>
MCULE-3923748990

> <smiles>
c1cnnc(-c2noc(CCc3ccc4c(c3)OCO4)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.20138

> <delta_g>
-11.646

$$$$
MCULE-6567560696
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   19.1413   31.8906   54.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4465   31.8477   55.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6760   32.3326   55.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1240   32.6103   54.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0967   32.3850   53.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3818   33.0498   53.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6980   32.9900   52.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9598   33.4074   52.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9090   33.9181   53.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5874   34.0082   54.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3362   33.5790   54.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1190   33.6443   56.1596 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3243   33.2745   50.3885 S   0  0  0  0  0  6  0  0  0  0  0  0
   25.0017   31.8518   50.2078 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.9970   33.3915   49.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2146   34.4025   50.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7708   29.9328   53.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8297   31.4411   53.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3659   32.6331   57.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4546   32.4323   58.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3362   30.9976   58.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4554   30.4280   59.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2931   29.1008   59.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0715   28.8194   58.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8526   27.4515   58.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0842   29.9175   57.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9576   32.6159   51.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8943   34.2441   52.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3185   34.4177   55.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1959   31.4439   51.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7517   29.4447   54.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8616   29.6663   53.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6565   29.5962   53.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6546   31.9228   52.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0576   31.7234   54.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2357   31.9670   57.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6657   33.6913   57.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8682   32.9950   59.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4507   32.7922   57.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6585   31.0111   60.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7517   26.8208   59.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9327   27.3868   57.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7064   27.1029   57.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9254   29.9392   56.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  4  5  1  0
  5  1  2  0
 26 21  2  0
 11  6  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
M  CHG  1  14  -1
M  END
> <name>
MCULE-6567560696

> <smiles>
CCc1nc(CCc2cnn(C)c2)n(-c2cc(S([NH-])(=O)=O)ccc2F)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.65245

> <delta_g>
-5.871

$$$$
MCULE-5968473322
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.7093   31.4009   54.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   32.2830   55.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6578   31.6198   53.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2364   30.5619   52.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8879   29.7883   59.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1717   29.1947   58.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6732   27.8948   58.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0305   27.3473   57.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8749   28.0553   56.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2455   27.4577   55.2654 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0840   28.1350   54.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3700   27.4321   52.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5517   29.4221   53.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2185   30.0244   54.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3886   29.3618   56.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0382   29.9176   57.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8700   32.9940   53.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3389   33.3243   53.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1392   33.4401   54.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4875   33.7891   54.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0484   34.0396   53.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2587   33.9386   51.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9118   33.5750   51.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8773   34.2548   50.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0309   33.7084   49.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1805   34.2222   48.7416 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1482   35.0498   48.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3112   35.0862   49.5358 N   0  0  0  0  0  2  0  0  0  0  0  0
   21.6622   29.7833   53.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4535   30.1217   52.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0295   30.9836   52.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4369   29.4145   60.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9493   29.5015   59.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8030   30.8845   59.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7853   27.2978   59.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6356   26.3226   57.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6456   26.7190   53.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8401   28.1708   52.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1003   26.8907   52.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4031   29.9544   52.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4453   30.9378   57.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3966   33.1248   52.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4249   33.6698   54.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7006   33.2543   55.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1078   33.8665   55.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1098   34.3160   52.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2981   33.4851   51.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 22 23  2  0
 14 15  1  0
 15 16  2  0
 16  6  1  0
 15  9  1  0
 23 18  1  0
 28 24  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
M  CHG  1  28  -1
M  END
> <name>
MCULE-5968473322

> <smiles>
Cc1ccc2nc(C)cc(C(=O)N(C)Cc3cccc(-c4nnn[n-]4)c3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.5494

> <delta_g>
-13.785

$$$$
MCULE-8574561717
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.3505   33.3246   54.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3298   32.3575   55.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1250   32.2193   56.4115 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3788   31.2125   55.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9891   31.5649   54.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9725   30.9030   53.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669   30.0678   56.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1046   28.7498   55.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2039   27.7090   56.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   27.9742   57.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7701   26.9768   58.8288 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0466   29.2586   58.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9445   30.2956   57.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0582   33.2543   56.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5148   32.8248   56.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0204   33.1915   55.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4876   32.9767   54.1334 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4079   33.5535   53.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4565   34.1081   53.9124 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2010   33.8671   55.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2337   33.5541   51.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2892   33.9015   50.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1114   33.8992   49.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8775   33.5498   49.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8203   33.2021   49.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9973   33.2043   51.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0562   31.3594   56.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   31.0075   54.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3897   32.4860   54.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8142   29.8603   53.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3909   31.1391   52.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7362   28.5352   54.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9118   26.6866   56.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4196   29.4587   59.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2436   31.3127   57.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8838   34.1457   56.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8868   33.4626   57.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1253   33.3248   57.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5780   31.7329   56.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2660   34.1783   51.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9463   34.1735   48.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7381   33.5485   47.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8460   32.9258   49.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1585   32.9289   51.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  2  0
 19 20  1  0
  2  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  4  5  1  0
  5  6  1  0
 20 16  1  0
  6  4  1  0
 26 21  1  0
 13  7  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-8574561717

> <smiles>
O=C(NCCc1nc(-c2ccccc2)no1)C1(c2ccc(F)cc2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.33949

> <delta_g>
-12.505

$$$$
MCULE-9567855209
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.5350   32.7010   53.8864 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7617   32.9111   54.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232   32.6983   55.8819 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9958   32.9206   56.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   32.7535   57.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1104   33.3260   55.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0653   33.4979   54.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1977   33.8782   53.9616 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2126   34.0577   52.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1149   33.8717   51.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9349   33.4826   52.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8945   33.2949   53.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074   32.3573   54.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6275   29.8872   59.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1325   29.5299   58.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7460   28.2166   58.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2421   27.8624   56.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1288   28.8759   56.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4967   30.1924   56.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9970   30.5291   57.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2220   30.8910   55.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7079   30.0836   54.1079 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   28.8769   54.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1612   27.7388   53.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4392   32.7819   52.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7674   33.7011   58.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3393   31.9660   58.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0633   32.4705   58.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1565   34.3707   52.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1727   34.0256   50.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0297   33.3196   51.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4855   32.7287   54.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6333   32.8239   55.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9802   29.4200   60.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6582   29.5235   60.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6069   30.9800   60.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8404   27.4443   58.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9462   26.8271   56.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2798   31.5677   57.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8179   26.9733   54.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3189   28.0555   53.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9579   27.3204   53.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 20 15  1  0
 12  2  1  0
 23 18  1  0
 12  7  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 24 40  1  0
 24 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-9567855209

> <smiles>
Cc1ccc2c(c1)c(CNc1nc(C)nc3ncccc13)nn2C

> <IC50[nM]>


> <minimizedAffinity>
-10.69184

> <delta_g>
-14.353

$$$$
MCULE-6005967681
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   24.1260   32.8588   56.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2209   33.1932   55.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9103   33.3376   56.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5210   33.4265   54.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6205   33.2643   53.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9181   33.4804   51.9638 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1727   33.8966   51.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1194   34.1035   52.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7671   33.8708   53.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5247   34.1374   50.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6157   34.6709   49.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9904   34.8835   48.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2793   34.5550   47.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1933   34.0403   48.4951 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7947   33.8474   49.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5073   33.1258   57.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3438   31.6430   57.8826 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8334   31.4597   59.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7469   29.9720   59.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141   29.2241   58.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6475   27.9168   58.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0544   27.2144   57.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   27.8114   56.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3969   29.1076   56.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0026   29.8053   57.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4309   31.0719   56.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1975   33.6022   55.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5999   32.9403   53.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5189   34.0466   54.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5953   34.9244   49.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2788   35.3017   47.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5743   34.7227   46.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5320   33.4294   50.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2713   33.5688   58.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5220   33.5990   57.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3202   31.1372   57.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5266   31.9436   60.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8381   31.9174   59.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7606   29.5798   59.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1277   29.8361   60.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7494   27.4414   59.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6890   26.1894   57.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4517   27.2611   55.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2912   29.5811   55.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  1  0
  8  9  2  0
 26 17  1  0
  9  4  1  0
 25 20  1  0
 15 10  1  0
  3 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  1
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END
> <name>
MCULE-6005967681

> <smiles>
O=C(NC[C@H]1CCc2ccccc2O1)c1cnc(-c2cccnc2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.20203

> <delta_g>
-11.974

$$$$
MCULE-1714914834
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   19.2940   30.9586   52.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3870   30.5548   53.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1693   30.5404   53.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8410   30.1388   55.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275   28.7871   55.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2873   28.3945   56.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7563   29.3569   57.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2167   28.9926   58.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6780   29.9603   59.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6799   31.2945   59.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230   31.6487   58.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   32.9525   57.7591 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7562   30.7096   57.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3196   31.0886   55.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7415   31.2212   51.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6819   30.8448   50.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8458   28.7267   50.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6451   29.3577   50.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6356   28.7212   49.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7149   31.2821   52.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9718   32.6779   53.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3950   33.1630   53.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9536   33.3784   52.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2714   33.8194   52.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0436   34.0499   53.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4991   33.8381   54.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1811   33.3968   54.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4615   28.0441   54.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2826   27.3310   56.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2123   27.9343   59.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0373   29.6702   60.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0400   32.0690   60.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5157   32.2950   51.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8444   30.5933   51.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7077   31.1401   50.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3574   31.3675   49.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6877   29.2733   50.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9092   27.7044   50.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1341   30.5368   53.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1923   31.2686   51.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3155   33.3936   53.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7666   32.6055   54.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3483   33.1983   51.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7007   33.9851   51.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0819   34.3987   53.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1088   34.0189   55.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7568   33.2315   55.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 18 16  1  0
 16 15  1  0
 15  1  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 27 22  1  0
 14  4  1  0
 13  7  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-1714914834

> <smiles>
NC(=O)CCN(CCc1ccccc1)C(=O)c1ccc2cccc(F)c2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.34521

> <delta_g>
-12.403

$$$$
MCULE-1022713102
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.8069   32.6753   59.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8180   32.2953   58.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2407   30.9868   58.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7315   33.2136   57.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0911   32.5681   57.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6268   32.9523   56.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0922   32.8100   55.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0637   33.3347   54.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1551   33.7687   55.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8653   33.5170   56.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9015   33.3944   52.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7993   34.1166   52.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6347   34.1665   50.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5717   33.4957   50.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6720   32.7750   50.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8359   32.7245   52.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4408   29.9599   59.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9553   29.0398   58.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7996   27.6409   58.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3469   27.0831   57.3096 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1871   28.1183   56.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7320   28.0552   55.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6322   29.1753   54.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0031   30.4434   54.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4440   30.5182   56.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5529   29.3279   57.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1343   30.7377   58.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2683   33.4415   57.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8803   34.1335   58.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7898   32.8993   58.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9745   31.4747   57.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6406   34.6485   52.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3450   34.7359   50.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4430   33.5351   49.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8324   32.2456   50.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1220   32.1536   52.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0515   29.4036   60.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5886   30.4135   59.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0292   27.0673   59.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4544   27.0854   54.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2760   29.1334   53.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9218   31.3651   54.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7183   31.4908   56.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 10  6  1  0
 26 18  2  0
 16 11  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-1022713102

> <smiles>
O=C(CCc1nc(-c2ccccc2)no1)NCc1cnn2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.68574

> <delta_g>
-12.574

$$$$
MCULE-7528211642
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   19.8357   30.8083   55.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3613   32.0898   55.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7774   32.4228   56.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5498   31.3403   57.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8215   31.1751   58.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4843   29.9656   59.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8857   28.9415   58.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6071   29.0908   57.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9566   30.3092   56.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3781   27.7746   52.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6395   28.3543   51.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894   28.4823   53.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4389   27.8350   53.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9549   28.6038   54.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1776   30.0782   54.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8866   30.6933   53.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137   29.9173   52.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3352   26.2445   52.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0442   24.2370   51.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6377   25.5262   51.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4498   33.0124   54.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3795   32.4310   53.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6228   32.9975   53.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0846   33.2383   52.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3338   33.8227   51.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1324   34.1679   53.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6811   33.9255   54.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4287   33.3404   54.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2922   31.9840   59.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6931   29.8211   60.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6273   27.9982   59.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1322   28.2836   56.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1406   26.8269   53.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2507   27.8013   52.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2177   28.5329   55.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9135   28.1659   55.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9017   30.1596   53.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1097   30.6553   54.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0771   31.7382   53.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4323   30.3062   52.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1631   30.0483   51.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3253   25.9608   52.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1050   25.9836   53.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8877   23.8970   52.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766   24.2830   50.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7083   23.5318   50.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4640   33.1134   53.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7761   34.0160   54.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4572   32.9645   51.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6868   34.0102   50.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1168   34.6307   52.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3128   34.1956   55.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0786   33.1503   55.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 18  1  0
 18 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15  1  1  0
  1  2  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
  9  1  1  0
 28 23  1  0
  9  4  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END
> <name>
MCULE-7528211642

> <smiles>
COCC(=O)N1CCC(n2c(COc3ccccc3)nc3ccccc32)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.31357

> <delta_g>
-14.644

$$$$
MCULE-7921104365
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.1172   31.6967   54.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2716   32.2123   53.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3847   32.5879   54.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3030   32.4419   55.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1422   31.9422   56.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0442   31.5700   55.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6008   33.1216   53.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7097   33.5188   54.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8633   34.0244   54.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9286   34.1422   52.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8422   33.7550   51.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6894   33.2493   52.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1012   31.8296   57.9971 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4016   30.7573   58.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2382   31.0944   60.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8259   32.3997   60.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7388   32.8560   58.7999 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3012   30.6113   52.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774   31.3165   53.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8380   31.6621   53.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2992   30.3513   51.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0547   29.6448   51.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0290   25.9166   51.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5226   25.3788   52.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8811   26.2094   53.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7422   27.5899   53.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2432   28.1480   52.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8884   27.3012   50.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8525   23.6219   50.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164   24.9912   50.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3062   32.3247   52.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1651   32.7244   56.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1308   31.1809   56.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6691   33.4303   55.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7203   34.3295   54.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8361   34.5401   52.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8909   33.8471   50.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8370   32.9461   51.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7284   29.7691   58.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2627   30.2654   52.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7475   29.7160   50.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9764   31.3234   50.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2081   29.8437   51.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8672   30.0368   52.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6297   24.2888   52.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2729   25.7751   54.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0254   28.2448   54.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4970   27.7322   50.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8618   23.5285   51.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0068   23.0501   50.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7942   23.2278   50.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 30 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 22  1  0
 22 21  1  0
 21 18  1  0
 18 19  1  0
 19 20  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3  4  2  0
  4  5  1  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5  6  2  0
 27 28  2  0
 28 23  1  0
  6  1  1  0
 12  7  1  0
 17 13  1  0
  2 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-7921104365

> <smiles>
COc1cccc(CCNC(=O)c2cc(-c3ccccc3)cc(-n3cnnn3)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59439

> <delta_g>
-18.532

$$$$
MCULE-6161172105
     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   19.2736   31.5232   54.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3876   32.3659   54.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5989   31.8143   54.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1697   29.3370   58.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8276   27.9876   58.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2284   27.3758   57.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9488   28.0719   56.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3753   27.4038   55.2311 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0830   28.0593   54.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4196   27.2755   52.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3684   29.3992   53.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9764   30.0865   54.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2782   29.4380   56.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8895   30.0549   57.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7196   31.5342   59.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7946   30.0192   59.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0403   33.1672   54.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3862   33.5163   54.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4430   33.6521   53.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3658   33.5206   52.5225 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6576   33.7817   52.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4937   34.1023   53.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6885   33.9996   54.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   33.7323   50.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7316   34.8868   49.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7961   34.5829   48.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2933   31.0541   54.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0294   27.4028   59.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9701   26.3081   57.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7692   26.5070   53.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8159   27.9524   52.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870   26.7919   52.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1239   29.9100   52.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1493   31.1226   57.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6977   31.9764   60.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6005   31.9053   59.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8064   31.8165   59.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8507   29.7192   59.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2383   29.7158   60.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1306   33.2760   53.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2924   33.8528   54.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2904   34.4674   55.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6692   32.7044   55.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1931   33.6382   50.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5858   32.8726   50.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8426   34.2732   49.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6335   35.4744   48.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1885   33.7660   48.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 21 22  2  0
 22 23  1  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 13  7  1  0
 23 19  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-6161172105

> <smiles>
CCc1ccc2nc(C)cc(C(=O)NCCc3nc(COC)no3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.61299

> <delta_g>
-12.517

$$$$
MCULE-5425687066
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.3968   32.8356   57.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1227   32.9776   58.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0822   32.4363   57.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4311   33.7487   50.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6106   33.6834   51.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9180   34.0423   52.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1645   34.0104   53.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1361   33.6193   54.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1236   33.5079   55.7340 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8379   33.0869   56.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0799   32.9470   54.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9048   33.2850   53.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6388   33.3140   52.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3753   32.2931   58.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6716   30.9794   59.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2164   29.7984   58.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2343   28.5886   59.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7984   27.5613   58.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3425   27.6980   57.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3473   28.9772   56.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7896   30.0335   57.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8863   29.2852   55.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8264   30.6163   54.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3988   30.9293   53.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0148   29.9143   52.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0541   28.5897   53.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4833   28.2796   54.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5810   32.2311   56.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4205   34.1164   49.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1775   34.4329   49.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5634   32.7449   49.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7219   34.3466   51.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1582   34.2860   53.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0288   32.6291   54.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6431   33.0375   52.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650   33.1245   59.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3000   32.2994   58.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7555   30.9007   59.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1263   30.9762   60.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8064   26.5553   58.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9921   26.8343   56.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1231   31.4294   55.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3660   31.9782   53.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6814   30.1578   51.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7472   27.7847   52.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5062   27.2282   54.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  2  0
 12  8  1  0
 21 16  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-5425687066

> <smiles>
Cc1ccc2nc(C(=O)NCCc3nccc(-c4ccccc4)n3)cn2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.89934

> <delta_g>
-13.879

$$$$
MCULE-4713349672
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.6201   30.8985   59.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2087   29.8253   58.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2247   28.5810   59.3900 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8152   27.6002   58.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4006   27.8153   57.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4169   29.1262   56.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8127   30.1339   57.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9995   29.5305   55.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8502   30.8859   55.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4539   31.2392   53.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992   30.3470   52.9039 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569   29.0468   53.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7468   28.5975   54.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5476   32.1869   59.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7356   32.9166   56.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4703   32.7329   56.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6085   32.4726   57.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9988   32.5172   58.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6807   32.7964   57.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0460   34.2401   52.9213 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7872   33.8682   53.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8712   33.7677   52.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5610   33.3810   52.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1731   33.0968   53.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1021   33.2003   54.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4195   33.5898   54.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9502   30.7901   60.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8118   26.5689   58.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0745   26.9914   56.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0463   31.6630   55.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3408   32.3086   53.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1652   28.2970   52.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   27.5205   54.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6039   32.9667   59.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6032   32.1721   58.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5243   32.7844   56.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726   32.3404   59.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1783   33.9918   51.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8302   33.2989   51.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1379   32.7916   53.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1580   33.6745   55.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 15  1  0
 15 16  1  0
 16 17  2  0
 17 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
 17 18  1  0
 18 19  2  0
 25 26  2  0
 26 21  1  0
 19 15  1  0
  7  2  1  0
 13  8  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 18 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-4713349672

> <smiles>
Fc1cccc(-n2cc(CNc3nccc(-c4ccncc4)n3)cn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.75148

> <delta_g>
-16.216

$$$$
MCULE-9802531643
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   21.2065   32.4903   55.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   32.6314   56.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5876   28.3953   54.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0912   28.6871   55.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1504   27.6741   56.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6086   27.9825   58.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9976   29.2910   58.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4376   29.6210   59.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8019   30.9268   59.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7402   31.9061   58.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3327   31.5719   57.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9292   30.2699   57.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4868   29.9560   56.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5671   33.0229   56.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3952   33.3165   54.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0414   33.3045   53.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2041   33.6387   53.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1985   33.8343   53.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6911   33.6312   55.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4011   33.7706   51.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6360   33.7174   50.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8282   33.8403   49.6504 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7183   34.0249   48.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4668   34.0953   49.3951 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3406   33.9650   50.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2948   31.4280   55.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8383   33.0575   54.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6375   27.8448   54.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4277   29.3406   53.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3282   27.7864   53.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8416   26.6494   56.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6658   27.1974   58.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4942   28.8392   60.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1357   31.1807   60.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0114   32.9445   59.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4259   33.9439   56.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0699   32.2506   56.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0564   33.0801   53.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5214   33.5651   51.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8468   34.1277   47.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3292   34.0172   51.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  2  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 18  1  0
 18 19  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
 19 15  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 21 39  1  0
 23 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-9802531643

> <smiles>
Cc1ccc2cccc(OCCn3cc(-c4cncnc4)nn3)c2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.72517

> <delta_g>
-11.431

$$$$
MCULE-7780266389
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   20.9304   32.8387   53.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1915   33.7376   54.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5270   31.4985   53.7832 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9976   30.6394   52.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   33.2100   55.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3451   33.3644   54.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6371   33.7089   53.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9087   33.8829   52.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   33.6755   51.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6183   33.2931   52.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3311   33.1689   53.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1975   34.0025   49.9575 S   0  0  0  0  0  6  0  0  0  0  0  0
   25.4009   33.0610   49.5380 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.5126   35.4273   49.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9169   33.6580   49.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2472   31.1286   54.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3334   30.1599   55.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0690   28.8007   55.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1730   27.8385   56.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5499   28.2166   57.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8097   29.5636   57.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1845   29.9594   59.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4449   31.2306   59.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2926   32.1685   58.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9419   31.8877   57.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6945   30.5578   56.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4854   29.7489   53.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1431   30.3298   52.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   31.1928   52.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8970   33.6974   56.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1276   33.6788   56.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0556   32.1408   56.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4429   33.8428   54.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9145   34.1813   52.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8398   33.0898   51.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8642   32.6986   50.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7566   32.0471   54.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6842   30.6091   53.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7747   28.4947   54.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9579   26.7833   56.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6454   27.4547   58.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2743   29.1753   59.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4558   33.2202   58.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8571   32.7035   56.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
  9 10  1  0
 10 11  2  0
 11  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  6  1  0
 26 17  1  0
 26 21  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 13 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
M  CHG  1  13  -1
M  END
> <name>
MCULE-7780266389

> <smiles>
Cc1ccc(S([NH-])(=O)=O)cc1C(=O)N(C)Cc1cccc2cnccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.42213

> <delta_g>
-7.678

$$$$
MCULE-2523417125
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2313   31.5112   54.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3893   32.3697   54.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5096   31.7681   54.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1559   29.3250   58.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8154   27.9753   58.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1986   27.3655   57.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9095   28.0614   56.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3100   27.3981   55.2263 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0261   28.0508   54.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3795   27.2616   52.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3157   29.3890   53.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9247   30.0774   54.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524   29.4237   56.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8757   30.0402   57.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6709   31.5047   59.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8425   29.9938   59.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0868   33.0996   54.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2959   33.2776   53.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4685   33.6306   54.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5327   33.8101   53.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4380   33.6747   51.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2030   33.3304   51.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1089   33.1257   52.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2651   33.1667   49.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5710   33.9109   49.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4637   33.7885   50.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0669   31.0066   53.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0323   27.3885   59.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9338   26.2997   57.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7398   26.4809   53.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7673   27.9316   52.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1568   26.7932   52.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0737   29.8978   52.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1451   31.1052   57.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268   31.8926   60.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5233   31.9585   59.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7385   31.7558   59.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9160   29.7566   59.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3856   29.6195   60.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237   33.8411   54.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4181   33.2386   55.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5038   34.0729   53.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3226   32.1068   49.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3828   33.5461   49.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0668   33.4521   48.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3762   34.9653   49.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1016   32.8935   50.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1718   34.6193   50.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  1  0
 13 14  2  0
 14  4  1  0
 13  7  1  0
 23 18  1  0
 26 21  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-2523417125

> <smiles>
CCc1ccc2nc(C)cc(C(=O)NCc3ncc4c(n3)CCC4)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.64774

> <delta_g>
-10.188

$$$$
MCULE-7459602320
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   20.7884   31.3915   53.5244 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0320   32.7285   53.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1551   33.5349   54.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4397   33.1890   53.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2758   33.4077   54.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5848   33.8441   54.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0636   34.0727   53.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2299   33.8746   52.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9138   33.4345   52.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7097   34.1170   50.7763 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1720   34.9346   49.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8935   34.8916   48.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9383   34.0362   48.9407 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8203   33.5843   50.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4400   30.8469   53.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6691   31.3315   54.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9807   32.0266   59.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3442   31.0787   58.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2961   29.7272   58.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6942   28.9141   57.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1624   29.4235   56.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2610   30.7495   56.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8297   31.6017   56.9325 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5950   27.4209   57.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284   26.9232   57.6072 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0853   27.0806   58.8866 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3168   26.6813   56.7646 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5761   30.7657   53.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9021   33.2360   55.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2448   34.0095   55.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1002   34.4099   53.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2479   33.2805   51.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2634   35.5411   49.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5152   32.8766   50.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5041   29.7493   53.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8996   31.1918   52.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6184   31.0172   54.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7305   32.4286   54.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7617   31.7004   60.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0693   32.0367   58.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781   33.0381   58.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7165   29.3140   59.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 22 23  2  0
 23 18  1  0
  9  4  1  0
 14 10  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
M  END
> <name>
MCULE-7459602320

> <smiles>
Cc1cc(C(F)(F)F)nc(CCNC(=O)c2cccc(-n3cnnc3)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.58118

> <delta_g>
-6.833

$$$$
MCULE-8989950689
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.6359   31.5493   52.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7153   32.7679   53.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3302   32.7607   57.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2329   32.9663   55.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0410   32.7638   55.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9519   32.9832   54.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0652   33.3783   53.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0700   33.5819   51.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2335   33.9810   51.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3503   34.1611   52.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3689   33.9666   53.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2530   33.5744   54.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3314   33.3823   55.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444   30.9252   52.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1553   30.0006   53.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7028   28.7488   53.6802 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6256   27.9582   54.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9765   28.3643   56.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4298   29.6640   56.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5119   30.4910   55.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8399   30.2464   57.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2321   29.4472   58.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6115   30.0159   59.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6107   31.3986   59.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2365   32.2132   58.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8587   31.6419   57.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8391   31.8024   51.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3801   30.8266   52.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9237   33.4200   53.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9156   33.6369   57.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7615   31.8629   57.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3851   32.6313   57.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1504   33.4233   51.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2641   34.1470   50.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   34.4820   51.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4991   31.7263   52.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0510   30.3431   51.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2614   26.9288   54.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004   27.6894   56.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2405   28.3527   58.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9110   29.3687   60.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9048   31.8456   60.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2378   33.3069   58.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5693   32.2984   56.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  2  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 20 15  1  0
 12  7  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-8989950689

> <smiles>
Cc1nc(NCCc2nccc(-c3ccccc3)n2)c2cccnc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.6099

> <delta_g>
-11.241

$$$$
MCULE-2245523933
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.0501   30.1397   55.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3731   29.5337   54.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0282   28.1984   54.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3493   27.4802   55.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9667   28.0726   56.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2379   27.3062   57.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8540   27.8439   58.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2042   29.1854   58.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9471   29.9753   57.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3412   29.4281   56.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3172   27.4555   53.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0490   28.0133   51.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3789   27.2572   50.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568   25.9942   51.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2051   25.4678   52.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8662   26.1457   53.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6167   32.4461   55.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4374   31.5525   54.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7229   31.7629   54.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1604   33.0818   53.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3857   33.5853   54.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5285   33.7478   53.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5255   33.6641   52.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8298   33.8983   52.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6155   34.1169   53.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8071   34.0098   54.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1190   30.1069   53.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9587   26.2422   57.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0604   27.2066   59.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6807   29.6224   59.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2183   31.0412   57.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3668   29.0408   51.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1807   27.7165   49.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8636   24.4415   52.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363   25.6595   54.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3833   30.9733   54.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4085   33.0393   52.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3370   33.7814   54.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1464   34.5560   55.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6429   32.8405   55.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6689   33.4554   51.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1930   33.9088   51.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1202   34.1174   55.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 26 22  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-2245523933

> <smiles>
O=C(NCCn1ccnc1)c1cc(-c2ccncc2)nc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.63726

> <delta_g>
-10.414

$$$$
MCULE-8603644621
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.5066   33.1635   54.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0606   32.8757   53.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4519   32.1408   52.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4748   33.2816   53.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3891   33.4782   54.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6980   33.8730   54.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1095   34.0646   52.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2089   33.8572   51.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8912   33.4613   52.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6050   34.0440   50.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8502   34.5267   49.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6555   34.5267   48.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8824   34.0286   48.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8620   33.7331   50.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1729   31.4846   52.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2412   29.9770   52.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1567   29.2195   54.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6454   27.9784   54.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5489   27.3603   55.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9274   27.9343   56.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4377   29.2158   56.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5633   29.8636   55.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8748   29.9769   57.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1701   29.3467   58.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5729   30.0854   59.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6878   31.4705   59.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3970   32.1189   58.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9924   31.3787   57.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9115   32.0547   51.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0745   33.3210   55.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4092   34.0341   55.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1419   34.3787   52.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1814   33.2912   51.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8001   34.8509   49.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3948   34.8460   47.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7649   33.8960   48.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8583   31.6665   53.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4534   31.9026   52.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4034   29.6761   52.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2038   29.7423   52.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444   26.3376   55.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8289   27.4012   57.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0827   28.2530   58.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7994   29.5708   60.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0075   32.0504   60.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4855   33.2132   58.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7608   31.9029   56.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 22 17  1  0
  9  4  1  0
 28 23  1  0
 14 10  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-8603644621

> <smiles>
O=C(NCCc1nccc(-c2ccccc2)n1)c1cccc(-n2cccn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.75753

> <delta_g>
-16.116

$$$$
MCULE-2409620125
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   24.2054   33.6970   54.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7963   33.5392   54.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4592   33.0656   55.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6335   32.9753   55.9504 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7164   33.3398   55.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7405   32.5708   57.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4490   31.8896   57.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2604   32.6460   57.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1721   32.6610   55.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0891   34.1824   52.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4011   32.7334   49.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6359   33.7922   50.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5481   34.9898   50.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9486   33.3057   51.8009 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0093   32.1101   57.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8616   30.5986   57.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2113   29.7547   58.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7498   30.2961   60.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0796   28.3684   58.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6048   27.8067   57.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2574   28.6096   56.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7896   28.0008   55.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4415   28.7590   54.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5606   30.1385   54.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0236   30.7567   55.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3824   30.0207   56.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1187   33.7500   53.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5791   31.8672   57.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9120   33.4644   57.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4063   30.8749   57.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4500   31.8511   58.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9070   31.6530   55.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4049   33.3939   55.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1359   34.1815   53.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7993   35.2052   52.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1883   31.7737   50.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5448   33.0206   48.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2985   32.6317   48.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0870   32.2925   51.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9820   32.3514   58.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1810   32.5736   57.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2501   29.7937   60.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8329   30.1114   60.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5593   31.3782   60.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3548   27.7149   59.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5011   26.7143   57.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6970   26.9055   55.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0748   28.2672   53.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2913   30.7469   53.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1129   31.8529   55.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 10  1  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  9  1  0
  5  1  2  0
 26 16  1  0
  9  3  1  0
 26 21  1  0
  2 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END
> <name>
MCULE-2409620125

> <smiles>
CC(=O)NCc1cc2n(n1)CCN(Cc1c(C)ccc3ccccc13)C2

> <IC50[nM]>


> <minimizedAffinity>
-10.62388

> <delta_g>
-19.38

$$$$
MCULE-8343804904
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.5666   31.7239   54.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7167   32.5785   54.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9221   31.9696   54.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7885   29.9976   59.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1701   29.3945   58.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331   28.0444   58.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2662   27.4954   57.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0383   28.2503   56.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4678   27.6457   55.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2107   28.3623   54.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5457   27.6492   53.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5468   29.6966   54.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1718   30.3115   55.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4105   29.6073   56.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9647   30.1661   57.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4577   33.2855   54.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9229   33.4346   55.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7696   33.6408   53.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4291   33.6645   52.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6350   33.9031   51.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6725   34.0249   52.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0984   33.8518   54.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7587   34.0152   50.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6433   34.2703   49.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8080   34.3681   48.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0748   34.2095   47.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1311   33.9581   48.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0033   33.8575   49.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5711   31.2023   55.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3327   29.5531   60.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8702   29.7980   59.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6161   31.0840   59.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0132   27.4091   59.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9918   26.4302   57.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8458   26.8987   53.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948   28.3753   52.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085   27.1503   52.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3279   30.2586   53.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2389   31.2313   57.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3713   33.4590   53.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8786   34.0205   55.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0275   34.2994   55.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2466   32.5160   55.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6487   34.3924   50.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9434   34.5689   47.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2342   34.2817   46.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1335   33.8329   48.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
 21 22  1  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 14  8  1  0
 22 18  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-8343804904

> <smiles>
Cc1ccc2nc(C)cc(C(=O)NCCc3nc(-c4ccccn4)no3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-11.21078

> <delta_g>
-11.144

$$$$
MCULE-3758335965
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   21.2069   32.8879   56.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4225   33.7020   58.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4380   33.3749   58.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6241   32.3975   58.5045 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1977   31.9939   57.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6930   30.8538   56.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1135   31.0416   55.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6147   29.9570   54.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6573   28.6698   55.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1878   28.4943   56.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6969   29.5712   57.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9885   29.0905   58.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1645   27.5841   58.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2225   27.2131   57.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8375   33.0197   55.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3418   33.2633   55.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4436   34.1867   50.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0150   33.9764   51.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6153   33.5031   52.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0540   33.2638   53.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9260   33.5103   54.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1556   33.9035   54.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7060   34.1374   53.0774 N   0  0  0  0  0  2  0  0  0  0  0  0
   20.3204   33.8852   59.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0513   32.0557   54.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1875   30.1242   53.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2791   27.8122   54.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9067   29.5473   58.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2091   29.3461   59.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2057   27.3572   58.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9339   27.0132   59.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6273   26.3867   56.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2342   26.8574   57.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3746   33.8656   55.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783   32.0790   55.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8233   32.3808   56.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5207   34.1466   56.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0310   33.3471   51.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0179   32.9091   53.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 21 22  2  0
 22 23  1  0
 23 18  1  0
  5  1  1  0
 11  6  1  0
 14 10  1  0
  3 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
M  CHG  1  23  -1
M  END
> <name>
MCULE-3758335965

> <smiles>
O=c1ccc(CCc2ncnn2-c2cccc3c2CCC3)n[n-]1

> <IC50[nM]>


> <minimizedAffinity>
-10.64674

> <delta_g>
-10.483

$$$$
MCULE-5674972070
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.2459   31.6538   55.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2006   32.1488   56.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0146   32.7363   55.1615 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3540   33.0374   55.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9185   33.0882   56.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4002   31.8964   54.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1348   33.3085   54.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4434   33.7744   54.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1903   34.0464   53.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6505   33.8733   51.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3999   34.1411   50.6972 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8224   33.9645   49.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6735   34.2718   48.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5054   33.5210   49.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8521   33.3220   48.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7470   33.2465   50.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3159   33.4218   51.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5759   33.1540   52.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7815   30.2936   55.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2457   29.2723   58.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0489   27.8941   58.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4475   27.3531   57.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0379   28.1884   56.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2212   29.5670   56.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8322   30.1052   57.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6830   31.3433   59.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8245   29.9285   59.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2517   32.0924   54.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7603   32.8776   56.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6290   31.4648   56.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1121   32.4301   53.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9440   31.0655   53.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8842   33.9266   55.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2254   34.4044   53.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6593   34.6277   48.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7980   33.3619   47.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1880   35.0514   47.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8092   33.0043   48.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8720   34.2670   47.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3955   32.5486   47.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5338   32.8151   52.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674   27.2339   59.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2968   26.2662   57.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5687   27.7584   55.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9904   31.1914   57.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6489   31.6847   60.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5390   31.8091   59.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7517   31.6304   59.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
  3  6  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
 18  7  1  0
 17 10  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-5674972070

> <smiles>
COc1cccc(OC2CN(C(=O)c3ccc4nc(C)c(C)nc4c3)C2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.20077

> <delta_g>
-13.303

$$$$
MCULE-6998302648
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   20.4314   32.6752   53.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3985   32.9397   54.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3730   32.8385   55.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6934   33.3440   53.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7602   33.6440   54.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9868   34.0294   54.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1570   34.1078   52.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1021   33.7908   51.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   33.4027   52.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2838   33.8572   50.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4678   33.6698   49.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2376   33.8087   48.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8696   34.0916   48.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3085   34.1166   49.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1720   32.4018   56.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3297   32.4249   58.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3245   31.0486   58.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6823   30.7004   59.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5295   29.3382   60.0170 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0789   28.8788   58.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7394   27.5740   58.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2804   27.4043   57.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1213   28.5294   56.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4456   29.7633   56.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9236   29.9288   57.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2148   33.0753   56.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6312   33.5758   55.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8245   34.2729   54.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1275   34.4211   52.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0316   33.1432   51.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4423   33.4447   50.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9842   33.7157   47.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3456   34.2612   47.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2483   34.3126   49.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3428   33.0685   56.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9728   31.3626   56.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2820   32.9127   58.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4838   32.9804   58.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8505   26.7092   59.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0201   26.3928   56.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7413   28.3721   55.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3356   30.6299   56.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 25 17  1  0
  9  4  1  0
 25 20  1  0
 14 10  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-6998302648

> <smiles>
O=C(NCCc1nnc2ccccn12)c1cccc(-n2cccc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.67543

> <delta_g>
-13.008

$$$$
MCULE-2800039436
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.6062   28.6920   51.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5468   29.5124   53.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5155   30.9906   52.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7110   31.8229   53.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9298   32.4146   53.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5038   32.7537   55.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7665   33.3570   55.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4444   33.5999   54.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8799   33.2638   52.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6266   32.6787   52.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7768   33.6678   51.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1136   33.8476   52.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7737   34.2614   53.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3301   29.1166   53.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7108   28.1526   54.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1643   28.6322   56.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3416   27.6456   57.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7901   27.9738   58.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0714   29.2994   58.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9012   30.2853   57.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4441   29.9694   56.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2292   31.6388   58.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0456   31.2658   59.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5272   29.9002   59.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6751   27.7403   52.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4412   29.3568   53.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3163   31.1831   51.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5387   31.2201   52.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9550   32.5429   56.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2095   33.6317   56.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849   32.4251   51.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8402   32.8815   50.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4392   34.5592   51.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6764   32.9025   52.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7373   34.6074   51.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5172   33.8801   54.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7646   35.3486   54.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9289   30.0101   54.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5625   28.6785   53.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1229   26.5951   56.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9157   27.1990   59.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3054   30.7532   55.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8261   32.2286   57.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3502   32.2666   58.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1141   31.1990   59.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9358   32.0259   60.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3273   29.3033   60.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7461   29.9565   60.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 10  5  1  0
 21 16  1  0
 13  8  1  0
 24 19  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END
> <name>
MCULE-2800039436

> <smiles>
OC(COc1ccc2c(c1)CCC2)COc1ccc2c(c1)CCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.17564

> <delta_g>
-13.691

$$$$
MCULE-8382201371
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   19.9413   32.3350   56.7654 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470   31.3799   57.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6192   31.7915   58.9767 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8031   30.8532   59.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5653   29.5439   59.7783 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0783   29.1434   58.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8002   27.7919   58.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2785   27.2991   57.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0263   28.1787   56.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5195   27.7200   55.0366 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2936   29.5326   56.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8330   30.0299   57.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8897   32.2538   55.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1140   33.1247   55.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123   33.8845   52.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1744   33.5038   52.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3979   33.2524   53.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9544   33.3753   54.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2948   33.7625   54.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0700   34.0136   53.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6074   33.4688   50.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1555   34.0992   51.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846   33.0329   56.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1877   31.1913   60.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9965   27.0921   59.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0707   26.2253   57.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0860   30.2223   55.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4053   32.6128   54.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2071   31.2095   55.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7314   32.6154   56.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7542   34.0968   56.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7267   33.4007   51.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3444   32.9565   53.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7431   33.8704   55.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1226   34.3138   53.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9154   32.6729   50.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0636   34.2122   49.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191   33.0336   49.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 14  1  0
 14 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 12  2  1  0
 12  6  1  0
  1 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 21 37  1  0
 21 38  1  0
M  END
> <name>
MCULE-8382201371

> <smiles>
COc1ccc(CCNc2ncnc3ccc(F)cc23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.24902

> <delta_g>
-7.494

$$$$
MCULE-2910004542
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.2013   33.3262   54.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0582   32.6315   53.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7813   31.3746   53.2284 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4620   33.1351   53.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9404   33.3745   52.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2397   33.8526   52.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0735   34.0940   53.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6130   33.8480   54.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3161   33.3659   54.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8929   33.0561   56.3627 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7196   34.0937   50.7894 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1090   34.7176   49.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9263   34.7280   48.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0648   34.0964   49.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9518   33.7063   50.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4221   30.8599   53.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6812   31.0405   54.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9455   29.9451   55.4343 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6833   28.6268   55.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0616   27.8868   56.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5758   28.7849   57.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1046   28.6159   58.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5354   29.7369   59.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4417   31.0023   58.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8602   32.0614   59.3920 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9245   31.2047   57.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4952   30.0732   56.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5530   30.7858   52.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2824   33.1825   51.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0923   34.4777   53.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2769   34.0351   55.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0944   35.1424   49.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8673   31.3905   52.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4837   29.7798   52.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0073   31.9824   54.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6018   31.0576   54.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2478   28.2310   54.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9805   26.7948   56.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1776   27.6118   58.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9493   29.6154   60.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8552   32.2129   56.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 27 18  1  0
  9  4  1  0
 27 21  1  0
 15 11  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 12 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-2910004542

> <smiles>
O=C(NCCn1ccc2ccc(F)cc21)c1cc(-n2cnnn2)ccc1Cl

> <IC50[nM]>


> <minimizedAffinity>
-11.5518

> <delta_g>
-15.613

$$$$
MCULE-9892513645
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   23.2840   33.1074   56.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1855   32.7956   56.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9775   33.2778   56.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2150   33.8896   52.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1497   34.1358   53.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8337   33.8730   54.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5735   33.3697   54.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6398   33.1047   53.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9601   33.3675   52.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4967   34.7484   48.6407 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7296   34.2441   48.8037 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7727   33.8650   50.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5469   34.1638   50.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7107   34.7329   49.7349 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7745   36.5760   47.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0521   35.2754   47.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5357   35.4570   47.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5910   33.0551   57.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1825   32.4792   58.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2094   31.1134   58.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6057   30.7289   59.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5413   29.4257   59.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0758   28.9484   58.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168   27.6275   58.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3414   27.3909   57.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279   28.4485   56.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3809   29.7738   56.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8555   29.9879   57.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2650   33.5675   55.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1403   34.5392   52.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5795   34.0629   55.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6543   32.6899   53.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2187   33.1621   51.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0622   37.0939   47.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6759   36.3492   46.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1056   37.2214   46.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3125   34.5358   46.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1517   35.5030   48.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2885   36.3912   46.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0749   34.6076   46.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3044   32.3518   58.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5991   34.0321   58.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6143   33.0964   58.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7080   32.4851   57.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9374   31.4249   60.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9842   26.7924   59.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1338   26.3602   56.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7534   28.2363   55.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2143   30.6092   55.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  2  0
 13 14  2  0
 14 10  1  0
  9  4  1  0
 28 20  1  0
 28 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-9892513645

> <smiles>
CC(C)n1nnc(-c2ccc(C(=O)NCCn3cnc4ccccc43)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.23334

> <delta_g>
-15.773

$$$$
MCULE-5947678339
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   21.5263   33.2756   56.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8839   33.1949   56.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6549   32.9004   56.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4014   33.4556   54.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7111   33.8864   54.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1489   34.1103   53.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2829   33.8976   52.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9755   33.4538   52.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5431   33.2316   53.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7458   34.1294   50.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1137   34.7370   49.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9119   34.7410   48.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0631   34.1246   49.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9755   33.7498   50.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9168   32.9681   57.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7757   30.9391   56.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5235   31.5265   57.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8209   30.6470   58.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2318   29.4716   58.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2280   28.2252   58.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5398   27.1608   58.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8679   27.3343   56.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8616   28.5706   56.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5585   29.6235   56.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2522   31.6050   55.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5241   30.9312   53.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9073   30.6520   54.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9691   30.7686   53.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9308   33.5610   55.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3983   34.0495   55.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1776   34.4550   52.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2904   33.2804   51.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5178   32.8771   53.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0967   35.1556   49.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0261   33.5964   57.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6244   33.1643   58.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7568   28.0869   59.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5285   26.1775   58.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3328   26.4834   56.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3315   28.7098   55.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0071   32.3218   54.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3126   32.0915   55.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000   31.0774   54.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5666   31.8389   52.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2112   30.0781   52.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8913   29.6302   54.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9617   30.8776   53.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9525   29.8632   52.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7564   31.6488   52.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 28  1  0
 27 25  1  0
 25 16  1  0
 16 17  1  0
 17 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 16  1  0
  9  4  1  0
 24 19  1  0
 14 10  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-5947678339

> <smiles>
CC(C)Cn1c(CNC(=O)c2ccc(-n3cnnn3)cc2)nc2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.63599

> <delta_g>
-13.946

$$$$
MCULE-1991356995
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.2200   33.2738   54.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0467   32.5863   53.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7728   31.3374   53.1939 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4257   33.1060   53.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2208   33.3339   54.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5209   33.8194   54.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0418   34.0764   53.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2579   33.8397   52.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9483   33.3477   52.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7665   34.0882   50.7901 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1738   34.7053   49.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0050   34.7049   48.7011 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1374   34.0778   49.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0060   33.6990   50.4105 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4189   30.8051   53.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7076   30.9653   54.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9425   29.8755   55.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6906   28.5551   55.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0663   27.8110   56.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5816   28.7052   57.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1138   28.5284   58.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5488   29.6441   59.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4543   30.9120   58.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8791   31.9675   59.4324 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9332   31.1220   57.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   29.9966   56.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5393   30.7737   52.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8185   33.1292   55.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1380   34.0005   55.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0657   34.4640   53.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3339   33.1525   51.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1606   35.1335   49.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8360   31.3335   52.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4915   29.7269   52.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0567   31.8988   55.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6283   30.9719   54.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2636   28.1617   54.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9828   26.7188   56.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1860   27.5217   58.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9663   29.5164   60.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8639   32.1330   57.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 26 17  1  0
  9  4  1  0
 26 20  1  0
 14 10  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-1991356995

> <smiles>
O=C(NCCn1ccc2ccc(F)cc21)c1cccc(-n2cnnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.21647

> <delta_g>
-14.829

$$$$
MCULE-2050425877
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.7743   32.4463   56.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2244   33.0099   54.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4041   33.4735   54.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5898   32.9001   54.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3441   33.2971   53.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6599   33.7920   53.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3591   34.1722   52.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7184   34.0473   51.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4350   33.5674   51.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7230   33.1858   52.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9829   33.5224   49.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1338   34.0260   49.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2380   34.3651   50.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4314   31.9775   56.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8263   28.6580   52.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3980   29.0406   54.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6424   30.3748   54.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1685   30.6967   55.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4335   29.6674   56.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9627   29.9006   58.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2041   28.8472   58.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9216   27.5481   58.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4004   27.3120   57.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1509   28.3444   56.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6472   28.0404   55.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8784   33.2410   56.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4126   31.5730   56.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1214   32.4743   55.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1465   33.8816   54.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3874   34.5582   52.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6951   32.8042   52.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4702   33.2555   48.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8228   34.9511   48.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9206   28.0519   53.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5700   29.5672   52.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5690   28.0743   52.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4250   31.1616   53.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1873   30.9305   58.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6151   29.0440   59.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1072   26.7080   59.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1811   26.2778   56.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 10  5  1  0
 24 19  1  0
 13  8  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END
> <name>
MCULE-2050425877

> <smiles>
Cc1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.24675

> <delta_g>
-11.205

$$$$
MCULE-4317676988
     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
   23.4684   33.1373   55.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0775   32.8466   55.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8624   32.5997   57.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0076   32.6565   58.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7606   32.4908   59.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2352   32.8681   57.5619 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.4592   33.1281   56.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3680   34.1758   49.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1390   33.9397   51.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1388   34.2402   52.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9400   33.9868   53.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7365   33.4276   53.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7517   33.0960   53.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9497   33.3497   51.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4954   32.3098   57.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1365   30.8364   57.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5709   30.2306   56.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2434   28.8737   56.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4837   28.1226   57.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1663   26.8202   57.6900 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0466   28.7008   58.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3726   30.0571   58.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2628   32.8332   55.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1285   34.9599   49.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7165   33.2451   49.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4271   34.4957   49.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0884   34.6792   51.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7325   34.2280   54.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8132   32.6314   53.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1668   33.0844   50.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4532   32.6808   58.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7716   32.8129   56.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3849   30.8280   55.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7979   28.4016   55.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2338   28.0944   59.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8183   30.5200   59.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  1  2  1  0
  2  3  2  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7  1  2  0
 22 16  1  0
  2 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 22 36  1  0
M  CHG  1   6  -1
M  END
> <name>
MCULE-4317676988

> <smiles>
Cc1ccc(-c2cc(Cc3ccc(F)cc3)c(=O)[n-]n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.16079

> <delta_g>
-14.921

$$$$
MCULE-2966753143
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.5970   31.9341   58.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6611   29.7166   53.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0107   29.3208   55.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8803   27.9712   55.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2259   27.5681   57.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7082   28.5328   57.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0866   28.3224   59.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4675   29.6063   59.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8330   29.8607   60.8010 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570   30.5137   58.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8533   29.8463   57.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5188   30.2765   56.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0349   32.3016   58.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1405   32.7597   56.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0802   33.1234   56.2265 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6443   33.4684   54.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9995   33.2800   55.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   32.8450   56.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9959   33.5614   53.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7213   33.3614   52.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8781   33.7417   51.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3112   33.7995   50.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7873   34.1436   52.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   34.0319   54.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9154   32.4541   58.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4219   32.2385   59.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9330   30.5409   53.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5703   30.0440   53.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2240   28.8548   53.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5005   27.2261   55.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1167   26.5217   57.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6452   31.3277   55.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3756   33.1080   59.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6614   31.4054   58.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7928   32.9866   52.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4007   33.9449   50.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0469   32.8581   50.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8093   34.6386   50.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 17 18  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11  6  1  0
 18 14  1  0
 24 19  2  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  5 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 20 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
M  END
> <name>
MCULE-2966753143

> <smiles>
Cc1ccc2oc(=O)n(CCc3noc(-c4cc(C)on4)n3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.78682

> <delta_g>
-17.968

$$$$
MCULE-4655100464
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.0173   30.0972   55.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3356   29.4516   54.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0090   28.1156   54.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3527   27.4360   55.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9742   28.0665   56.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2681   27.3374   57.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8904   27.9163   58.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2238   29.2619   58.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437   30.0146   57.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3312   29.4253   56.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3009   27.3305   53.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6321   26.1373   53.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9712   25.4030   52.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9895   25.8824   51.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080   27.0240   50.8077 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2357   27.7160   51.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5295   32.3825   54.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3849   31.5078   54.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7005   31.7331   54.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1407   33.0396   53.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3552   33.5694   54.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5003   33.7354   53.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5003   33.6589   52.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8057   33.8938   52.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5890   34.1056   53.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7783   33.9939   54.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0638   29.9948   53.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0024   26.2705   57.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1149   27.3081   59.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7051   29.7312   59.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2017   31.0838   57.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293   25.7765   54.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4492   24.4672   52.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4719   25.3015   50.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7331   28.6562   51.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3818   30.9638   54.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4022   32.9651   52.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3133   33.7430   54.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1007   34.5428   55.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6182   32.8383   55.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6450   33.4545   51.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1713   33.9095   51.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0893   34.0955   55.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 26 22  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  2 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-4655100464

> <smiles>
O=C(NCCn1ccnc1)c1cc(-c2cccnc2)nc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.98964

> <delta_g>
-12.197

$$$$
MCULE-9977083231
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   23.5009   32.9973   57.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7428   32.9890   56.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3862   32.7574   56.3080 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2641   33.2807   54.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4192   33.0750   53.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8625   33.3400   52.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1599   33.8260   52.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0008   34.0472   53.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5532   33.7792   54.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6137   34.0965   50.9065 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0614   34.9430   49.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7658   34.9357   48.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8101   34.0695   49.0487 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7093   33.5760   50.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7773   32.5963   57.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5993   31.1372   58.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7060   30.5322   58.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4032   30.9345   59.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8822   30.1853   57.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4846   30.7309   55.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8395   29.9977   54.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5586   28.6593   54.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9321   28.0648   56.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5826   28.8016   57.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9813   27.8400   58.5633 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.8077   32.6991   55.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3973   32.7017   53.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1906   33.1664   51.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0184   34.4337   53.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2186   33.9617   55.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1544   35.5441   50.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4060   32.8468   50.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4099   33.1141   58.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7639   33.0162   57.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9610   29.4672   58.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7648   30.7692   59.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7085   30.1626   59.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1205   31.5862   60.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6967   31.7932   55.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5570   30.4881   53.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0481   28.0755   54.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7171   26.9983   56.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 17  1  0
 17 18  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 18 16  1  0
  9  4  1  0
 24 19  1  0
 14 10  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END
> <name>
MCULE-9977083231

> <smiles>
O=C(NCC1(c2ccccc2Cl)CC1)c1ccc(-n2cnnc2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.53828

> <delta_g>
-14.959

$$$$
MCULE-8049968741
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.4993   33.3160   55.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2304   33.3714   53.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4238   33.7744   53.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3523   33.9490   54.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7741   33.6587   55.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6929   34.0040   51.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8967   34.6912   50.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5423   34.6202   49.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   33.9218   49.6447 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7891   33.5146   50.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0035   35.2564   48.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6731   35.0569   48.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1900   35.6740   46.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0428   36.4708   46.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3500   36.6193   46.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8457   36.0345   47.6691 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5989   32.9546   56.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3491   32.5766   57.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9647   32.7756   58.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5012   31.6776   58.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7255   31.5030   58.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8984   30.4165   59.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2236   29.5227   58.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0450   28.1545   58.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4258   27.3284   57.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9764   27.8623   56.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1464   29.2178   56.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7120   29.7309   55.0353 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7617   30.0503   57.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2836   33.1471   53.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0148   34.4221   48.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1442   35.5316   46.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6889   36.9702   45.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0240   37.2503   45.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9905   32.0962   55.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9699   33.8291   56.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4072   33.4676   58.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3387   32.2103   57.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2070   30.5961   58.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7026   29.8443   59.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1221   30.7382   60.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3954   27.7289   59.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2932   26.2569   57.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4908   27.2156   55.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8857   31.1214   56.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 20 21  1  0
 21 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
  3  4  1  0
  4  5  2  0
 29 23  1  0
  5  1  1  0
 10  6  1  0
 16 11  1  0
  2 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 29 45  1  0
M  END
> <name>
MCULE-8049968741

> <smiles>
O=C(Cc1cccc(F)c1)NCCn1cc(-c2nc(-c3ccccn3)no2)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.74536

> <delta_g>
-14.213

$$$$
MCULE-2435734077
     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   20.5180   30.5044   53.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7433   30.9891   54.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7975   32.3171   54.6338 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7188   30.1147   54.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1958   29.3890   56.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0595   27.9890   56.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4527   27.2583   57.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9801   27.9151   58.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1194   29.3101   58.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6389   29.9525   59.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7735   31.3385   59.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3924   32.0995   58.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8798   31.4749   57.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7286   30.0711   57.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7533   33.2369   54.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1171   33.2309   54.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2584   33.4949   53.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1280   33.4407   52.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1320   33.6998   51.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3064   34.0257   52.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5577   34.1143   53.4556 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167   33.8398   54.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1348   32.6724   55.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8749   30.7576   55.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629   29.3226   54.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6365   27.4663   55.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3473   26.1634   57.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2922   27.3315   59.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9442   29.3517   60.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1798   31.8269   60.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4939   33.1944   58.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5857   32.0920   56.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9021   32.9594   52.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3375   34.2493   54.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1147   34.0085   55.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2647   32.2263   55.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1466   33.1701   52.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1418   34.2405   51.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6786   33.8936   55.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14  5  1  0
 22 17  1  0
 14  9  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
M  END
> <name>
MCULE-2435734077

> <smiles>
O=C(Cc1cccc2ccccc12)NCCc1cncnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.40182

> <delta_g>
-8.858

$$$$
MCULE-2946318671
     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   21.6808   32.6364   56.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9052   32.2397   57.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9998   32.1861   58.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3782   34.2924   50.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2080   34.0218   51.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1852   34.0876   52.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5307   33.7499   53.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9621   33.6439   55.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0589   33.2946   55.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6081   33.0037   55.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2666   33.1292   54.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2073   33.4998   53.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0107   33.6668   52.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6228   31.9056   58.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3244   30.4993   58.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4312   29.5971   59.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7596   29.8932   60.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0613   28.3114   59.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6774   28.5166   57.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1902   27.5466   57.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8372   27.9448   55.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9764   29.2879   55.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4740   30.2552   56.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8179   29.8312   57.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6961   32.6591   56.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9595   35.2166   49.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9110   33.4525   49.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3904   34.4089   49.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2466   34.3529   52.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3886   33.2035   56.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2285   32.9361   54.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7508   32.1824   59.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7907   32.4693   58.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0834   26.5015   57.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   27.2011   55.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6897   29.5793   54.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5856   31.3063   55.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  5  2  0
 12  7  1  0
 24 15  1  0
 24 19  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 14 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END
> <name>
MCULE-2946318671

> <smiles>
Cc1cc2ncc(NC(=O)Cn3c(=O)oc4ccccc43)cn2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.65304

> <delta_g>
-15.054

$$$$
MCULE-3717924934
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   21.8458   32.5728   57.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4288   32.1162   58.9273 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5042   33.2016   56.9092 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3250   32.5500   57.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2757   30.0332   54.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8979   30.3101   55.2803 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2659   31.5551   55.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7937   31.4349   56.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7423   30.0430   57.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1268   29.3007   58.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9568   27.9125   58.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4120   27.2573   57.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0218   27.9682   56.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1966   29.3619   56.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9325   33.0488   56.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2968   33.4357   55.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3794   34.0916   54.9617 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3637   34.2163   53.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2714   33.6383   53.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7628   33.4478   51.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5645   32.8205   51.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8029   32.3446   52.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3066   32.5145   54.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5385   33.1491   54.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5279   33.9051   50.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0901   33.3037   49.4697 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4101   35.2405   50.4018 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.8527   33.6217   50.6994 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9699   33.7900   56.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9934   33.5056   57.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9351   32.3893   58.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2821   29.5910   54.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1707   30.9695   53.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9011   29.3284   53.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1596   32.4919   55.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5583   29.8112   59.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2569   27.3336   59.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2865   26.1648   57.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5902   27.4512   55.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4655   33.6956   57.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2150   32.0002   56.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1523   32.6657   50.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8292   31.8531   52.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7554   32.1582   54.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 24 16  1  0
 14  9  1  0
 24 19  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
M  END
> <name>
MCULE-3717924934

> <smiles>
Cn1cc(CC(=O)NCc2nnc3c(C(F)(F)F)cccn23)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.67442

> <delta_g>
-9.252

$$$$
MCULE-1481583919
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.9682   33.4357   58.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8390   32.6179   57.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8669   31.3455   58.4545 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9864   32.9066   56.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4873   33.0794   55.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5565   33.4639   54.6717 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7534   34.0009   55.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5180   34.2694   54.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7907   33.8781   52.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1284   33.9340   51.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2057   33.4677   50.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9704   32.9556   51.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6141   32.8920   52.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5514   33.3636   53.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7910   30.8395   59.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2744   29.5900   58.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230   28.4101   59.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6810   27.5070   58.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4162   28.1456   57.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8559   27.7202   56.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6988   28.6014   55.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1098   30.0012   55.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6350   30.4021   56.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7824   29.4785   57.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1130   28.2158   53.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0185   28.9612   53.3851 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0017   28.4000   52.6741 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7277   26.9153   53.6353 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6727   30.7372   58.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4902   33.8305   57.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6869   32.0590   57.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0568   32.1276   55.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7316   33.8788   55.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0407   34.1854   56.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1008   34.3370   51.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4567   33.5052   49.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2631   32.5949   50.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6416   32.4896   52.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1677   30.6307   60.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9856   31.5858   59.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5493   26.6720   55.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9885   30.7178   54.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9450   31.4480   56.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14  6  1  0
 24 16  1  0
 14  9  1  0
 24 19  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
M  END
> <name>
MCULE-1481583919

> <smiles>
O=C(CCn1cnc2ccccc21)NCc1nnc2cc(C(F)(F)F)ccn12

> <IC50[nM]>


> <minimizedAffinity>
-10.69911

> <delta_g>
-13.858

$$$$
MCULE-8243914792
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   23.0768   32.8250   58.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0144   32.7059   57.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9549   32.8440   56.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7083   32.9491   55.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8332   32.3221   53.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1016   32.7301   53.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0981   32.5851   51.9083 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1711   32.9263   51.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1970   32.7701   49.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2916   33.1176   49.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4375   33.6399   49.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5197   33.9803   49.0534 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4280   33.7850   51.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3154   33.4366   51.8680 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3532   33.6145   53.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3088   34.0839   53.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1337   33.2062   53.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1679   33.3569   55.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7186   32.3505   58.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7908   31.0340   58.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2147   29.8688   58.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1872   28.5843   58.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6393   27.5119   58.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1108   27.7122   56.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1321   28.9865   56.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4754   29.2392   54.6716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6781   30.0619   56.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9099   32.4328   55.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4753   34.0165   55.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8234   31.2271   54.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9862   32.6754   53.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184   32.3702   49.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3120   33.0023   47.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3190   34.1887   51.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0358   32.8049   55.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2359   34.4317   55.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4786   33.1591   58.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9454   32.2272   57.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8447   30.8178   59.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1925   31.1551   59.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6012   28.4192   59.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6247   26.5079   58.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6795   26.8686   56.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6877   31.0642   56.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 27 21  1  0
 18  3  1  0
 17  6  2  0
 14  8  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-8243914792

> <smiles>
O=C(CCc1cccc(Cl)c1)N1CCc2nc3ccc(F)cn3c(=O)c2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.7054

> <delta_g>
-13.774

$$$$
MCULE-6783681628
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.1385   32.2895   59.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8470   31.3698   59.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0721   31.5746   58.6390 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4629   29.9116   59.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9277   29.2566   58.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7127   27.8597   58.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2326   27.2396   56.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   28.0352   55.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1762   29.3943   55.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6479   30.0351   57.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8625   29.9915   54.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4345   28.8522   53.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5081   27.6058   54.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4925   32.9120   58.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7524   33.0287   56.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7092   33.0709   55.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9907   33.1991   54.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3171   33.2925   54.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3399   33.2508   55.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0423   33.1245   56.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7096   33.4326   52.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8932   33.0376   51.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3231   33.1912   50.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5704   33.7435   50.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3933   34.1462   51.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9418   33.9870   52.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6876   30.7734   58.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3547   29.3572   59.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6548   29.8861   60.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9259   27.2524   59.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0662   26.1528   56.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8008   31.1244   57.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3917   29.0139   53.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1166   28.7696   53.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7018   33.6224   58.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4242   33.1374   58.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6662   33.0033   56.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1727   33.2263   53.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8762   33.0960   57.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9035   32.6021   51.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6847   32.8802   49.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9082   33.8600   49.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6002   34.3219   53.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 19  1  0
 19 20  2  0
 10  5  1  0
 20 15  1  0
 13  8  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-6783681628

> <smiles>
O=C(Cc1ccc2c(c1)OCO2)NCc1ccc(-c2cccnc2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.39182

> <delta_g>
-12.876

$$$$
MCULE-9519888423
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   22.0614   32.7761   57.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8567   32.8424   58.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4591   32.8425   56.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5725   32.5475   57.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4050   30.1284   54.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0221   30.3797   55.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4427   31.6073   55.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9950   31.4571   57.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9016   30.0652   57.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2829   29.2993   58.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0175   27.9263   58.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855   27.3080   57.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0048   28.0408   56.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2723   29.4196   56.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7870   33.2930   56.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9323   33.4111   54.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9062   33.0423   53.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0575   33.2349   52.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2380   33.7935   51.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2423   34.1595   52.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0692   33.9705   53.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4759   34.0585   50.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4550   34.5309   49.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6913   34.7676   48.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9596   34.5266   47.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9810   34.0794   48.4582 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7144   33.8668   49.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8023   32.5680   55.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0392   33.4832   57.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4500   32.2360   58.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3961   29.7175   54.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3360   31.0701   53.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0135   29.4064   53.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3558   32.5525   55.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7870   29.7801   59.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3113   27.3304   59.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1824   26.2276   57.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5099   27.5517   55.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9673   34.2760   56.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5183   32.5593   56.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9800   32.6007   54.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2514   32.9482   51.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8813   34.2800   54.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4538   34.7171   49.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8899   35.1362   47.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1454   34.7095   46.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5428   33.5145   50.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  1  0
 20 21  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 21 16  1  0
 14  9  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-9519888423

> <smiles>
Cn1cc(CC(=O)NCc2ccc(-c3cccnc3)nc2)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.8022

> <delta_g>
-12.214

$$$$
MCULE-4732572396
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   22.0377   33.3240   55.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8320   33.0194   54.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6881   32.3856   54.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8596   33.3095   53.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1462   33.7405   53.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0676   33.9897   52.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7341   33.8110   51.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6531   34.0658   50.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2644   33.8668   49.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9976   33.4279   49.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0633   33.1686   49.9502 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4311   33.3590   51.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5208   33.1111   52.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5918   32.1101   55.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2455   30.6451   55.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8301   30.0185   53.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5355   28.6607   53.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6761   27.9589   55.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0875   28.5162   56.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3649   29.8470   56.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8503   30.3442   57.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0142   31.7102   57.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5030   32.1079   59.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8319   31.2503   60.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6277   29.9390   59.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1483   29.4459   58.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6118   32.1009   53.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4328   33.8830   54.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0790   34.3349   53.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9826   34.0614   48.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7397   33.2843   47.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5128   32.7514   51.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8753   32.4283   56.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7100   32.6630   54.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7373   30.6047   53.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2001   28.1597   53.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4394   26.8847   55.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7595   32.4555   57.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6303   33.1848   59.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8547   29.2218   60.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0037   28.3647   58.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 20 15  1  0
 26 21  1  0
 13  4  1  0
 12  7  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-4732572396

> <smiles>
O=C(NCc1cccnc1-c1ccncc1)c1ccc2nccnc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.34824

> <delta_g>
-9.416

$$$$
MCULE-9923354936
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.8712   32.1459   55.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9581   32.0521   55.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1250   32.5840   55.3985 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1067   31.3118   57.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5580   32.0371   58.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7199   31.3991   59.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4354   30.0392   59.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9897   29.2939   58.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7098   27.9242   58.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2636   27.1680   57.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0907   27.7714   56.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3642   29.1318   56.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8207   29.9249   57.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1889   33.1251   54.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6183   33.3843   53.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5546   33.7590   54.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8049   34.0310   54.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1271   33.9503   52.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1610   33.5876   51.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9058   33.3099   52.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4562   33.5268   50.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4235   32.2534   49.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0194   32.6291   48.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4426   34.0856   48.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1365   34.6429   49.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9685   32.5972   55.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7832   33.1095   58.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0711   31.9648   60.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5620   29.5402   60.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8449   27.4407   59.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0492   26.0965   57.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7388   27.1787   55.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2215   29.5986   55.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7394   32.4059   53.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6386   34.0773   54.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3143   33.8348   55.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5878   34.3317   54.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4134   31.7739   49.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7314   31.5333   50.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5473   32.0027   47.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9466   32.4798   48.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5143   34.1688   48.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9274   34.6221   47.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7680   35.5148   49.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1015   34.9989   49.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 20  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 20 15  1  0
 13  4  1  0
 25 21  1  0
 13  8  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-9923354936

> <smiles>
O=C(NCc1ccnc(N2CCCC2)n1)c1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.41085

> <delta_g>
-14.5

$$$$
MCULE-8276338293
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   18.2568   31.9277   55.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289   31.1871   54.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4960   31.6732   54.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0946   29.6814   55.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4302   29.1849   56.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3321   27.8710   56.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6753   27.7920   58.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9967   29.1027   58.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3995   29.6379   59.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6349   31.0119   59.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4789   31.8490   58.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0891   31.3406   57.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8485   29.9609   57.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6954   33.0474   54.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1219   33.2696   53.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1307   33.4384   54.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168   33.6819   54.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7571   33.7788   53.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7751   33.6436   52.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   33.3780   52.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2026   33.7931   50.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5417   33.6227   50.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9286   33.7659   48.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9586   34.0835   48.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6595   34.2679   48.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3211   34.1257   49.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3093   31.0487   54.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0531   29.4036   54.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8129   29.2266   54.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0322   27.0300   56.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6970   26.8771   58.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5279   28.9804   60.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9461   31.4345   60.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6652   32.9276   58.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9742   32.0016   56.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0238   33.2810   53.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4753   33.7030   55.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9085   33.3792   55.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2099   33.8039   55.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6798   33.2542   51.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2963   33.3728   51.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9779   33.6298   48.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2634   34.1916   47.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2666   34.2857   49.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
 13  5  1  0
 20 15  1  0
 13  8  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-8276338293

> <smiles>
O=C(Cn1ccc2ccccc21)NCc1ccnc(-c2cccnc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59914

> <delta_g>
-12.595

$$$$
MCULE-7479912832
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.9057   30.2584   52.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570   31.0820   53.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4193   31.9143   52.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7536   33.1604   53.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2614   33.3817   53.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8520   33.2659   52.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0143   33.9160   51.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5438   33.7717   50.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0262   33.0482   49.7595 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8709   32.4145   50.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2294   32.4826   51.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9334   31.7760   51.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7667   31.2593   54.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7942   30.1446   54.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2092   29.4320   56.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0789   28.0326   56.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4552   27.3090   57.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9710   27.9723   58.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1195   29.3665   58.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6464   30.0135   59.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8063   31.3973   59.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4401   32.1527   58.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9144   31.5234   57.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7393   30.1206   57.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2787   34.0026   53.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3866   33.0932   54.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4690   34.3861   53.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7149   32.6127   54.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4902   34.2957   50.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4110   31.8070   49.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1835   32.1829   50.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1245   30.7042   51.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5908   31.2775   55.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1965   32.1999   54.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7971   30.5841   55.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7921   29.4014   54.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6734   27.5029   55.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3454   26.2146   57.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2663   27.3953   59.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9374   29.4179   60.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2207   31.8885   60.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5635   33.2457   58.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6286   32.1360   56.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 24 15  1  0
 12  3  1  0
 24 19  1  0
 11  6  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END
> <name>
MCULE-7479912832

> <smiles>
O=C(CCc1cccc2ccccc12)N1CCc2ncncc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.21933

> <delta_g>
-13.917

$$$$
MCULE-6644847399
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   24.1444   33.8537   51.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9785   33.9612   53.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4488   33.7261   54.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1044   33.3808   54.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3010   33.0884   55.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0827   32.8059   55.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0697   32.9201   53.7775 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2778   33.2630   53.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8381   33.5135   52.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6237   35.2388   47.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9227   34.6784   48.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1013   34.1295   48.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9454   33.7437   50.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6667   34.0971   50.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0166   34.6793   49.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7765   33.0835   56.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2225   31.9415   57.6668 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1114   32.0767   58.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4752   33.1242   58.5465 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7274   30.8208   59.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1644   29.7479   58.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0923   28.4143   58.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5560   27.4268   57.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0877   27.7629   56.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1590   29.0829   56.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7072   29.4059   55.0091 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6898   30.0748   57.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0400   34.2353   53.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0685   33.8055   55.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2069   33.4305   51.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1088   36.2039   47.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5620   35.3882   46.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9772   34.5426   46.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8748   33.0248   56.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4538   34.0076   57.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6635   31.0171   57.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6225   30.4254   59.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9444   31.0947   59.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4609   28.1439   59.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5036   26.3844   58.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6649   26.9892   55.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   31.1148   56.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-6644847399

> <smiles>
Cc1noc(-c2ccn3c(CNC(=O)Cc4cccc(F)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.03301

> <delta_g>
-9.934

$$$$
MCULE-7653820937
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   24.0347   33.7780   52.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8772   33.8701   53.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3484   33.6568   54.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9965   33.3459   54.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1846   33.0835   55.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9624   32.8193   55.3891 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9498   32.9201   54.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1636   33.2370   53.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7223   33.4675   52.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4519   34.9225   47.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7855   34.4861   48.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0152   34.1067   49.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8756   33.7868   50.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5539   34.0030   50.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8619   34.4375   49.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6271   33.0867   57.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1463   31.8805   57.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0007   31.8719   58.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2726   32.8542   58.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6951   30.5439   59.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1266   29.5411   58.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0259   28.1879   58.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4792   27.2898   57.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0466   27.7772   56.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1242   29.0765   56.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6608   29.9259   57.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9452   34.1148   53.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9761   33.7271   55.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0842   33.3931   51.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7844   35.7956   47.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3747   35.1942   46.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9476   34.1033   46.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7258   33.1166   57.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2255   33.9703   57.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6755   31.0050   57.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6254   30.1388   59.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9426   30.7246   60.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3775   27.8344   59.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3930   26.2206   57.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6151   27.0654   55.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7339   30.9891   56.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 21  1  0
  2 27  1  0
  3 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 20 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
M  END
> <name>
MCULE-7653820937

> <smiles>
Cc1noc(-c2ccn3c(CNC(=O)Cc4cccnc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.58893

> <delta_g>
-11.528

$$$$
MCULE-6474947755
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   20.8112   31.6725   52.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2644   32.4952   53.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5657   32.9515   54.4198 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6128   33.0859   53.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4018   33.3804   54.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6714   33.9362   54.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1615   34.2120   52.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3726   33.9367   51.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0937   33.3751   51.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8432   34.2222   50.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2303   34.8951   49.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0322   34.9279   48.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1665   34.2646   48.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0650   33.8327   49.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1932   32.5552   54.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1820   31.1781   55.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7626   30.0990   54.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080   29.0219   55.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4192   29.4526   56.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7738   28.7696   57.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2953   29.5168   58.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5040   30.9517   58.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629   31.5726   57.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6215   30.8251   56.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5793   27.2865   57.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3049   26.5768   56.9989 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   26.8472   59.1365 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2811   26.9152   57.7154 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0280   33.5865   55.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0193   33.1728   55.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2887   34.1580   54.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1653   34.6447   52.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4701   33.1626   50.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2242   35.3380   49.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7250   33.2449   55.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6301   32.5852   53.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5715   29.0155   59.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9350   31.5196   59.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3092   32.6573   57.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 24 16  1  0
  9  4  1  0
 24 19  1  0
 14 10  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
M  END
> <name>
MCULE-6474947755

> <smiles>
O=C(NCc1nnc2c(C(F)(F)F)cccn12)c1cccc(-n2cnnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.68715

> <delta_g>
-10.228

$$$$
MCULE-1261996747
     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   21.0840   31.2445   58.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2212   30.6506   57.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8636   29.3006   57.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0868   28.7470   56.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6410   29.5323   55.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0168   30.8783   55.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7984   31.4308   56.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8466   28.9124   54.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7329   27.5519   54.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0334   27.2396   53.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7512   25.8214   52.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6329   28.3859   52.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1220   29.4562   53.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8777   30.8951   52.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457   32.6521   58.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4189   33.3222   55.8680 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7119   32.6303   57.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7679   32.0636   57.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8513   33.8373   52.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5427   33.4204   52.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7436   33.2534   53.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2698   33.5061   54.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5979   33.9212   54.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3981   34.0920   53.7366 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9402   33.4994   50.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6017   33.9881   51.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9666   30.6046   58.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4893   31.3041   59.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1950   28.6695   58.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8202   27.6805   56.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6964   31.5089   54.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0831   32.4923   56.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6372   25.2484   53.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8226   25.7568   52.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5843   25.4062   52.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0501   28.4254   51.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7865   31.4324   53.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7182   31.3104   52.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9472   31.0097   52.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8559   33.1757   58.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7061   33.1690   57.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4824   33.7466   55.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1424   33.2253   51.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6999   32.9230   53.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0267   34.1239   55.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0889   32.8705   50.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5767   34.3475   49.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6441   32.9027   49.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 16  1  0
 16 17  1  0
 17 18  2  0
 17 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5  6  1  0
  6  7  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  7  2  1  0
 13  8  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END
> <name>
MCULE-1261996747

> <smiles>
COc1ccc(NC(=O)CCc2ccc(-n3nc(C)cc3C)cc2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.15312

> <delta_g>
-12.35

$$$$
MCULE-4089469146
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.7676   31.5641   59.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8296   32.2677   59.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8981   32.0932   58.5944 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9877   31.5146   57.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5255   32.9532   57.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1040   33.4333   58.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9724   33.2797   56.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2588   32.9942   55.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0758   33.4211   54.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2374   33.9189   54.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1687   33.8068   56.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8053   33.3702   52.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199   34.0943   51.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3853   34.0669   50.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3322   33.3142   50.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5142   32.5892   50.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7484   32.6164   52.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7364   30.0530   59.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8578   28.0474   55.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087   29.4187   55.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7125   30.0665   56.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0866   29.3509   58.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8205   27.9779   58.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2148   27.3336   57.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1181   26.7363   52.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783   27.8262   53.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5788   29.0047   53.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2560   27.3215   54.8977 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6303   30.8213   58.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8221   30.8729   56.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3972   33.3129   58.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0527   34.2418   58.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4338   33.8865   57.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2637   32.5313   55.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4542   34.6914   52.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0330   34.6403   49.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1466   33.2921   48.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6819   31.9938   50.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0972   32.0408   52.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1761   29.8029   60.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7803   29.7092   59.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8297   29.9964   55.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8949   31.1502   56.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0899   27.4011   59.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0165   26.2529   57.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7054   25.9334   53.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3214   27.1510   52.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9190   26.3298   52.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2454   26.2967   55.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 18  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 10  1  0
 10 11  2  0
  5  6  1  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  6  3  1  0
 11  7  1  0
 17 12  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-4089469146

> <smiles>
CC(=O)Nc1ccc(CC(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.00633

> <delta_g>
-17.646

$$$$
MCULE-8094877226
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.5821   28.3933   55.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9507   29.8141   55.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5022   30.2778   56.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7220   29.3977   57.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2545   29.5704   58.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2667   28.4100   59.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7279   27.4591   58.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4013   28.0500   57.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8132   27.5597   56.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0818   25.5783   51.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9163   26.6650   52.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4154   27.6366   51.6676 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1198   28.4228   52.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9853   27.8520   53.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2402   26.7579   53.7591 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7453   30.8582   59.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   31.4281   58.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6171   32.7466   57.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8237   33.5419   58.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6122   33.1044   56.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9803   33.0417   55.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9831   33.3720   54.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2786   33.7882   54.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2009   34.1138   53.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8360   34.0310   52.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5485   33.6228   51.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0948   33.5250   50.2674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.6226   33.2957   52.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7737   30.4995   54.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7761   31.3391   56.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5442   26.4962   55.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414   25.0048   52.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2783   26.0066   51.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7030   24.9125   51.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8997   31.5480   59.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   30.6915   60.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   30.8323   57.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9817   34.1251   56.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4359   32.3762   56.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5926   32.0266   55.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1685   33.7827   55.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5708   33.8588   55.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2162   34.4359   53.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5613   34.2868   51.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6077   32.9773   52.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-8094877226

> <smiles>
Cc1noc(-c2ccn3c(CNC(=O)CCc4cccc(Cl)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.03854

> <delta_g>
-12.175

$$$$
MCULE-1787878824
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   23.2553   31.1361   58.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3369   31.9282   57.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1539   31.9046   58.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4456   33.0675   56.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8113   33.2937   56.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9981   33.4405   55.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9183   33.1615   54.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0728   33.3047   53.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3054   33.7225   52.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3436   33.9892   53.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1864   33.8468   54.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5016   33.8799   51.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5313   34.1762   50.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1534   34.2354   48.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5016   33.9636   49.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7267   33.7472   50.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7856   30.7556   59.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2001   29.6250   58.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2297   28.3840   59.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7363   27.4105   58.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2274   27.6280   57.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2314   28.9274   56.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7439   29.9200   57.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7519   29.2233   55.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0493   30.5468   54.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5346   30.4512   53.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602   29.6843   52.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9021   28.5083   53.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6749   28.0899   54.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5190   32.7141   58.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8777   32.8035   56.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0367   33.9844   57.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9594   32.8340   54.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2390   33.0922   52.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4608   34.3351   50.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6972   34.4481   48.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2881   33.9323   48.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6837   30.3869   59.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0148   31.0837   60.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7384   26.3818   58.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8321   26.7997   56.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1365   31.1600   54.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8500   31.0023   55.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6537   31.4685   52.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4895   29.9052   53.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7733   30.3752   52.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1337   29.2763   51.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8832   28.7993   53.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   27.6530   52.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573   27.2509   54.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6907   27.7776   54.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  1  0
 10 11  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 22 23  2  0
 11  6  1  0
 23 18  1  0
 16 12  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-1787878824

> <smiles>
O=C(COc1ccc(-n2cccn2)nn1)NCc1nccc(N2CCCCC2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.3832

> <delta_g>
-11.987

$$$$
MCULE-8045277194
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.5987   33.1248   54.9598 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6239   32.2108   54.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5910   31.5483   53.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7430   33.7577   52.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6087   33.4591   52.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7446   33.4281   54.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9103   33.6689   54.8137 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9510   33.9475   54.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9272   34.0034   52.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2321   31.7476   50.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0174   32.9363   49.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1706   33.2928   48.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9423   34.4124   48.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2707   34.7556   49.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6801   33.8123   50.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4734   32.0843   55.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8103   31.4310   56.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3005   32.2525   57.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6647   31.7100   59.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5465   30.3400   59.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0570   29.4925   58.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9465   28.1127   58.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4634   27.2513   57.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0804   27.7601   56.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1821   29.1304   56.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   30.0297   57.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4731   33.6265   55.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6437   33.2558   52.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9130   34.1490   54.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2029   31.7034   51.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2070   31.8253   49.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7057   30.8351   49.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2594   34.9663   47.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8833   35.6126   50.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0966   33.0964   55.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7393   31.4196   55.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3966   33.3356   57.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0456   32.3622   59.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8413   29.9159   60.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2460   27.7059   59.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3859   26.1725   57.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6969   27.0846   55.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8715   29.5198   55.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  2  1  0
  2  3  2  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 15 11  1  0
  9  4  1  0
 26 17  1  0
 26 21  1  0
  1 27  1  0
  5 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-8045277194

> <smiles>
Cc1nccn1-c1cc(NC(=O)Cc2cccc3ccccc23)ncn1

> <IC50[nM]>


> <minimizedAffinity>
-10.75264

> <delta_g>
-11.331

$$$$
MCULE-4075349065
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.0719   29.0030   56.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3103   27.7664   56.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9290   27.6839   58.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3173   28.8392   58.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0925   30.0791   58.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4795   30.1816   56.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470   28.7344   53.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9690   28.9490   53.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4221   29.1027   54.8967 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9271   29.0592   52.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1406   27.7859   52.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1486   26.7135   53.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2704   25.6724   52.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6181   25.9852   51.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0664   27.5244   51.1217 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2851   31.5727   56.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5602   32.2176   55.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1075   32.3547   54.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2845   33.0272   54.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4366   33.3047   56.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2978   32.7742   56.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2475   33.3909   53.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5443   33.7618   54.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4834   34.1083   53.3369 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0693   34.0707   52.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7817   33.7038   51.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8475   33.3570   52.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0046   26.8423   56.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1086   26.7007   58.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7996   28.7756   59.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3978   30.9940   58.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4150   29.3165   54.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2455   29.8932   52.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4357   29.2396   51.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7633   26.6686   54.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1300   24.7298   53.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8937   25.3226   51.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6359   31.5016   55.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8352   32.1925   57.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8229   33.7753   55.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7802   34.3411   51.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5074   33.6938   50.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  2  0
 20 21  1  0
 15 11  1  0
  6  1  1  0
 21 17  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 23 40  1  0
 25 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-4075349065

> <smiles>
O=C(Cc1cccs1)Nc1ccccc1Cc1nc(-c2cnccn2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.74231

> <delta_g>
-8.784

$$$$
MCULE-4951082899
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.0288   28.9012   56.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2637   27.7115   56.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9302   27.7131   58.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3782   28.9062   58.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1525   30.1012   57.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4718   30.1209   56.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1546   28.7099   53.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9581   28.8352   53.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3841   28.9121   54.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9534   28.9802   52.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1097   27.7543   52.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324   26.6477   53.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2035   25.6456   52.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5053   26.0265   51.2599 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3016   27.5387   51.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2503   31.4714   56.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5152   32.1563   55.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1368   32.2430   54.5949 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2435   33.0168   54.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3012   33.3707   56.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1643   32.7996   56.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2377   33.3949   53.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5267   33.7494   54.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4917   34.1117   53.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1135   34.1030   52.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8340   33.7517   51.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8723   33.3930   52.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9169   26.7577   56.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1001   26.7661   58.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9083   28.9075   59.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5107   31.0457   58.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3570   28.9867   54.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2864   29.8243   52.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5333   29.1423   51.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5760   26.6045   54.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0136   24.7103   53.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1840   28.2628   50.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6567   31.3252   55.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7302   32.1079   56.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7769   33.7359   55.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8479   34.3849   51.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5896   33.7647   50.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  2  0
 20 21  1  0
 15 11  2  0
  6  1  1  0
 21 17  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 23 40  1  0
 25 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-4951082899

> <smiles>
O=C(Cc1ccsc1)Nc1ccccc1Cc1nc(-c2cnccn2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.76933

> <delta_g>
-10.712

$$$$
MCULE-6104876863
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.0399   28.8119   56.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2931   27.6628   56.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9017   27.7405   58.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2696   28.9722   58.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0325   30.1266   57.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4272   30.0674   56.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2281   28.7479   53.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0198   28.7182   53.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4228   28.7426   54.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0425   28.7487   52.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1843   27.5806   52.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2798   27.2655   51.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100   26.0747   51.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3337   25.7534   52.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2423   26.6648   53.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1962   31.3866   55.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4563   32.1122   55.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1200   32.2068   54.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1843   33.0247   54.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1622   33.4242   56.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0268   32.8133   56.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2122   33.4094   53.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4898   33.7519   54.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4876   34.1167   53.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1528   34.1270   52.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8857   33.7877   51.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8935   33.4219   52.5357 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0067   26.6786   56.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0893   26.8227   58.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7451   29.0358   59.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3216   31.1031   58.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3935   28.7053   54.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4099   29.6432   52.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   28.7626   51.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0523   27.8464   50.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9365   25.4996   51.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1004   24.8531   53.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6727   31.1878   54.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6016   32.0229   56.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7028   33.7263   55.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9138   34.4151   51.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6774   33.8166   50.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  2  0
 20 21  1  0
 15 11  1  0
  6  1  1  0
 21 17  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 23 40  1  0
 25 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-6104876863

> <smiles>
O=C(Cn1cccn1)Nc1ccccc1Cc1nc(-c2cnccn2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.60802

> <delta_g>
-9.9

$$$$
MCULE-4993671879
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   18.5456   28.3329   54.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9430   29.7458   55.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5142   30.1955   56.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7220   29.3111   57.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2723   29.4729   58.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   28.3207   59.1903 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659   27.3812   58.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3606   27.9735   57.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7590   27.4968   56.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187   25.5495   51.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8595   26.6234   52.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3678   27.6011   51.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0753   28.3705   52.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9332   27.7847   53.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1805   26.6971   53.7235 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8134   30.7465   59.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6519   31.3554   58.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6139   32.7003   57.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7822   33.4616   58.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6680   33.1767   56.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1339   33.1953   55.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0095   33.4424   54.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3500   33.8119   54.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1343   34.0374   53.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5763   33.8934   52.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3322   34.1109   51.1076 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2462   33.5274   52.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4633   33.3026   53.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7719   30.4358   54.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   31.2500   56.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4642   26.4400   55.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5672   24.9728   52.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2235   25.9908   51.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6379   24.8834   51.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9839   31.4246   59.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4027   30.5502   59.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3041   30.7584   57.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9927   34.1916   57.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5218   32.4837   56.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7881   33.9253   55.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1898   34.3279   53.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8134   33.4156   51.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4083   33.0132   53.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-4993671879

> <smiles>
Cc1noc(-c2ccn3c(CNC(=O)COc4ccc(F)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.73979

> <delta_g>
-15.426

$$$$
MCULE-2405955701
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   20.7908   31.4627   59.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3725   30.1260   58.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4530   28.9786   59.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9635   27.9849   58.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5960   28.5380   57.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0314   28.0034   56.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7435   28.8114   55.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0227   30.2546   55.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5556   30.7603   56.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8371   29.9015   57.5374 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1743   28.2048   54.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4230   27.1146   54.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1511   26.9749   52.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3294   25.8746   52.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6886   27.9143   51.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3633   28.7280   52.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8419   31.8163   57.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4191   30.9006   58.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5329   32.1429   58.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4702   32.6804   56.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4589   33.0696   55.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872   33.0907   53.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1560   33.3530   52.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550   33.8678   52.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0971   34.1226   53.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4409   33.8642   54.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1329   33.3517   54.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8709   31.5314   52.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2192   32.5781   53.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4258   31.3457   60.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8993   32.0529   59.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8265   26.9249   56.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7944   30.9204   54.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7659   31.8368   56.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8996   25.2990   52.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5181   26.2892   51.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573   25.2144   51.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0754   32.8833   57.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2937   32.1231   56.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8389   33.6018   57.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9215   33.9723   56.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7652   32.2275   55.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6555   33.1525   51.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9713   34.0721   51.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1201   34.5270   53.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9518   34.0634   55.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5745   30.6408   53.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0321   31.8553   51.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7365   31.2881   51.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 21  1  0
 21 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 27 22  1  0
 10  2  1  0
 10  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-2405955701

> <smiles>
COc1ccccc1CCC(=O)NCc1nnc2cc(-c3nc(C)no3)ccn12

> <IC50[nM]>


> <minimizedAffinity>
-10.7587

> <delta_g>
-13.146

$$$$
MCULE-3174208008
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   22.6652   33.0224   57.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2003   33.0712   55.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9588   32.8857   55.5735 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9330   33.0089   54.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1556   33.2727   53.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7102   33.4961   52.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0315   33.7619   52.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8887   33.8193   53.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3651   33.6042   54.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0056   33.3302   54.8964 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5257   33.9774   51.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8313   34.3541   49.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7650   34.4086   48.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4318   34.7910   47.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0037   34.0877   49.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8590   33.8026   50.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0737   31.7595   58.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4373   32.7712   59.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1861   31.7997   57.9934 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6217   30.3768   59.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9311   27.9072   56.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3058   27.3409   57.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8611   28.1374   58.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0443   29.5124   58.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6651   30.0778   56.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1117   29.2787   55.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3738   27.2548   55.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1485   27.2917   52.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2091   27.9556   53.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2681   33.8872   57.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7643   33.0522   57.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0611   33.4528   51.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9614   34.0390   53.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0036   33.6443   55.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7092   35.6203   47.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3459   35.1091   47.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9916   33.9290   47.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6985   30.9247   57.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8530   30.5020   60.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5234   29.8584   59.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1646   26.2632   57.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1566   27.6787   59.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8034   31.1555   56.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8140   29.7354   54.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3942   26.8195   53.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650   28.0487   52.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6181   26.5261   52.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1652   27.9584   53.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8907   28.9852   54.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10  2  1  0
 10  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-3174208008

> <smiles>
CCOc1ccc(CC(=O)NCc2nnc3cc(-c4nc(C)no4)ccn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.98542

> <delta_g>
-10.471

$$$$
MCULE-6438346054
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   23.5427   33.3141   54.9108 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2555   33.3765   53.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4416   33.7822   53.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3828   33.9517   53.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8202   33.6552   55.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6864   34.0179   51.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8495   34.6420   50.6918 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4980   34.5934   49.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6835   33.9721   49.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8142   33.5877   50.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8985   35.1892   48.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5233   35.0131   47.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1922   35.6680   46.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5312   36.4911   46.1023 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.5603   35.9740   47.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6581   32.9450   55.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4272   32.5364   57.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0535   32.9203   58.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5393   31.7948   58.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7531   31.5309   58.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8755   30.5889   59.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2303   29.6548   58.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0904   28.2886   58.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4899   27.4216   57.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0276   27.9100   56.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1730   29.2598   56.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7303   29.7309   55.0055 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7689   30.1337   57.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3017   33.1550   53.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8114   34.4233   48.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1857   35.6623   46.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6260   36.2373   47.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0334   32.0995   55.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0441   33.8229   56.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5793   33.4333   57.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3727   32.0880   56.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1894   30.6062   58.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6389   30.0284   59.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0760   30.9691   59.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4570   27.8973   59.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3822   26.3539   57.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5515   27.2325   55.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8774   31.1988   56.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 19 20  1  0
 20 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
  3  4  1  0
  4  5  2  0
 28 22  1  0
  5  1  1  0
 10  6  1  0
 15 11  2  0
  2 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-6438346054

> <smiles>
O=C(Cc1cccc(F)c1)NCCn1cc(-c2nc(-c3ccsc3)no2)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.61522

> <delta_g>
-12.568

$$$$
MCULE-3393833750
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.2841   29.2463   53.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8492   30.1111   53.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2801   31.4183   53.8043 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7345   29.8107   54.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928   29.2405   56.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0938   27.8498   56.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4720   27.2683   57.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9544   28.0663   58.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0710   29.4551   58.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5620   30.2409   59.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6883   31.6223   59.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3271   32.2355   58.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8379   31.4679   57.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6932   30.0647   57.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3898   31.8238   52.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7133   33.3125   53.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0771   33.5439   53.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4387   33.6187   54.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7950   33.8042   54.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2664   33.8457   53.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2187   33.6944   52.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3061   33.6926   51.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3507   32.4871   50.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4453   32.5095   49.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4960   33.7321   48.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4513   34.8845   49.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3600   34.8940   50.6492 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8048   32.1251   54.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1936   30.7476   55.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1094   29.0355   54.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7129   27.2158   55.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3902   26.1798   57.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2485   27.6010   59.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8512   29.7582   60.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0726   32.2241   60.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4259   33.3255   58.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5580   31.9677   56.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2808   31.2471   53.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0978   31.6304   51.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5733   33.7841   52.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0378   33.7468   53.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7788   33.5452   55.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4178   33.9056   55.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3117   31.5296   51.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4794   31.5699   48.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5696   33.7837   47.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4926   35.8523   48.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 14  5  1  0
 21 17  1  0
 27 22  1  0
 14  9  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-3393833750

> <smiles>
O=C(Cc1cccc2ccccc12)NCCn1ccnc1-c1ccccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.62812

> <delta_g>
-13.984

$$$$
MCULE-7216171215
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   22.6322   32.5169   58.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7990   33.2437   55.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4704   33.3248   55.2375 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3017   33.0500   56.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5457   32.8261   57.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5012   32.9344   56.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7706   33.8909   51.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4653   33.4281   51.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8019   33.2102   52.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4582   33.4594   53.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7689   33.9221   53.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4401   34.1439   52.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827   34.0908   50.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3700   35.0047   48.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5491   33.7549   49.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0687   31.2062   58.8010 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7837   31.0835   59.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0243   32.0413   59.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3752   29.6709   59.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9521   28.9359   58.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8751   27.5966   58.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4562   27.2299   57.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2768   28.3430   56.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8560   28.3765   55.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7345   29.6455   54.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0217   30.8039   55.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4449   30.7331   56.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   29.4648   57.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6864   32.5288   58.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0685   33.2720   59.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9636   33.2369   50.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7649   32.8432   52.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2969   34.1217   54.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2450   35.8768   48.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2567   35.1487   47.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4786   34.8939   47.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5708   33.4035   49.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0091   32.9529   48.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6332   30.3626   58.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2288   29.1513   60.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5332   29.7091   60.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6318   27.4581   54.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4072   29.7338   53.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9139   31.7870   54.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6686   31.6468   57.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 13  1  0
 13  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5  6  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  6  2  1  0
 28 20  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-7216171215

> <smiles>
CCOc1ccc(-c2noc(CNC(=O)Cc3noc4ccccc34)n2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.69604

> <delta_g>
-10.339

$$$$
MCULE-6768474013
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   22.8958   33.3072   54.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1714   33.1554   53.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7826   33.3553   52.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1337   33.7100   52.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8589   33.8525   53.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2435   33.6566   54.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7771   31.9455   57.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6653   32.4342   57.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2033   33.0850   56.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5997   32.3874   58.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2164   32.0950   57.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9650   30.6102   57.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2618   29.7659   58.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0491   28.3892   58.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5420   27.8425   57.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2493   28.6759   56.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6288   28.0018   54.9787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4588   30.0521   56.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8003   33.9226   51.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4804   32.8546   50.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7492   31.6648   50.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8384   33.2878   48.9170 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5721   32.3286   47.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5650   33.0252   46.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6146   34.0961   46.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2421   34.6740   47.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3692   34.6540   48.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1085   32.8755   53.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1968   33.2328   51.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9247   34.1215   53.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8282   33.7794   55.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2409   33.4492   56.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8589   31.5979   59.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647   33.3731   58.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4541   32.5448   58.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1644   32.5233   56.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6654   30.1912   59.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2817   27.7355   59.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3739   26.7583   57.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2264   30.7008   55.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4753   34.8966   50.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8845   33.8706   51.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3542   31.5551   47.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5838   31.8762   48.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5691   33.4348   46.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2734   32.2678   45.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9446   35.7191   47.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4181   34.0677   48.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2090   35.2599   48.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9808   35.0650   49.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  4  5  1  0
  5  6  2  0
 18 12  1  0
  6  1  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-6768474013

> <smiles>
O=C(CCc1cccc(Cl)c1)Nc1ccc(CC(=O)N2CCOCC2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.24022

> <delta_g>
-14.188

$$$$
MCULE-4141946887
     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   18.8677   31.4782   54.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4781   30.1140   54.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8664   29.9992   53.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4739   28.7542   52.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6950   27.6522   53.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2661   27.7173   54.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6546   28.9376   55.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2165   28.9093   56.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6988   30.0651   57.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1796   29.9735   58.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2138   28.8252   59.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7873   27.7106   58.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2869   27.7029   57.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9199   32.9977   55.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0043   32.6970   54.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0303   32.0015   54.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2263   33.0541   54.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3140   32.8692   52.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4838   33.2217   51.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5540   33.7620   52.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6718   34.0966   52.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4637   33.9586   54.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4963   34.4835   54.7050 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3060   33.6128   54.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0901   31.4070   55.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0274   32.1623   54.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6967   30.8981   52.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0009   28.6497   51.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3884   26.6656   52.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6964   31.0292   56.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5551   30.8895   58.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8401   26.7552   58.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9498   26.7637   56.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1316   31.8513   53.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4622   32.4470   52.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5574   33.0726   50.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2381   33.7770   55.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 15 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  7  2  1  0
 13  8  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 18 35  1  0
 19 36  1  0
 24 37  1  0
M  END
> <name>
MCULE-4141946887

> <smiles>
O=C(NCc1cccnc1-c1ccncc1)c1ccc(F)c(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.3598

> <delta_g>
-10.72

$$$$
MCULE-7578486869
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   22.8893   31.7368   57.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5654   30.8165   58.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5444   31.8761   58.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4334   32.8316   56.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4599   33.1813   55.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5220   33.9249   52.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1765   34.1016   53.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5167   33.8556   54.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1859   33.4245   54.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5297   33.2527   53.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1940   33.4994   52.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8387   33.6634   49.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2833   34.2014   51.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8755   30.9708   59.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2392   29.8388   58.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1642   28.5652   58.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5876   27.5519   58.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   27.7194   56.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1820   28.9525   56.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7443   30.0273   56.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6345   29.0671   54.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3597   30.3256   54.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8493   30.4104   53.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5888   29.3386   52.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8420   28.1316   52.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3535   27.9479   54.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0116   32.6324   57.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3812   32.4922   56.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   33.7310   57.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9060   34.0905   56.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7724   32.3341   55.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2236   34.4384   53.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0457   34.0014   55.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4812   32.9204   53.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6669   33.3572   51.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1485   32.8282   49.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3195   34.4450   49.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7042   33.3008   49.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6091   30.5630   59.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0898   31.5233   59.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5544   28.3717   59.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5232   26.5510   58.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7986   31.0193   56.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5484   31.2401   54.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6452   31.4097   52.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6307   27.2381   52.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5368   26.9334   54.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 20 15  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-7578486869

> <smiles>
COc1ccc(CCC(=O)NCc2ccnc(-c3ccncc3)c2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.46448

> <delta_g>
-13.735

$$$$
MCULE-7839902827
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.2776   29.5493   53.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7390   30.3459   53.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0781   31.6812   53.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6153   29.9293   54.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1002   29.3140   56.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0236   27.9124   56.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4739   27.2610   57.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0148   27.9984   58.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1142   29.3949   58.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6738   30.1124   59.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7927   31.4994   59.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3512   32.1873   58.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7903   31.4881   57.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6551   30.0788   57.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1581   32.2093   53.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0859   33.1400   53.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2390   33.5176   53.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4908   33.7879   53.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2369   34.0970   52.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3486   33.9887   51.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1204   33.6272   51.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6676   34.2220   49.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7319   34.7587   49.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9952   34.9867   47.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2417   34.6538   47.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1806   34.1194   48.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9207   33.8911   49.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5549   32.3189   54.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0151   30.8193   55.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0310   29.1579   54.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6015   27.3253   55.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4030   26.1658   57.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3698   27.4784   59.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0238   29.5703   60.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2344   32.0464   60.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4425   33.2826   58.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4442   32.0484   56.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7495   31.3667   52.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7025   32.7963   52.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5308   34.0477   54.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4408   32.6087   54.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8337   33.7638   54.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3017   34.3717   52.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7331   35.0102   49.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5213   34.8128   46.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1781   33.8704   47.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
 14  5  1  0
 21 17  1  0
 14  9  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 23 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-7839902827

> <smiles>
O=C(Cc1cccc2ccccc12)NCCn1ccc(-c2cnccn2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.70803

> <delta_g>
-10.929

$$$$
MCULE-9290671404
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.4914   31.9169   58.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8519   31.6246   58.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6186   32.1176   57.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0388   32.8981   56.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6772   33.2036   56.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9112   32.7084   57.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8786   33.3913   55.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0574   33.9729   55.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5572   34.2853   54.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6909   33.8681   53.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6283   33.2904   53.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5063   32.6797   53.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8001   32.3937   51.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4816   33.5948   50.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116   33.9125   51.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6271   31.5021   59.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6520   30.1266   59.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2166   28.0161   58.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1860   29.2412   58.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7340   30.0036   57.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2293   29.5371   56.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9540   28.1947   55.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4533   27.8116   54.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2234   28.7691   53.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4968   30.1009   53.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2780   31.0290   53.0199 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9949   30.4923   55.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3238   31.0065   59.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6936   31.8885   57.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2061   33.8368   55.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8383   32.9453   57.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2636   31.7314   53.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6643   33.3862   53.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620   31.5182   51.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8497   32.1983   51.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6694   33.3659   49.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8202   34.4689   51.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5625   33.1744   51.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1115   34.9307   51.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9864   29.9643   60.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6879   29.8525   59.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7722   31.0260   57.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1326   27.4313   56.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2414   26.7519   54.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8301   28.4740   52.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2044   31.5540   55.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4  5  1  0
  5  6  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  6  1  1  0
 27 21  1  0
 11  7  1  0
 15 10  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-9290671404

> <smiles>
O=C(COc1ccc(-c2nnc3n2CCCC3)cc1)Nc1cccc(F)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.6205

> <delta_g>
-13.037

$$$$
MCULE-4724779086
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   19.5092   31.8267   55.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5854   31.9726   54.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   28.1841   52.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5117   28.3285   53.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9663   29.5510   53.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0939   30.6425   53.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7616   30.4945   53.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062   29.2757   52.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8067   26.1791   53.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6461   26.9058   52.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9144   26.5261   51.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8469   32.3684   55.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0532   32.9281   53.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4888   33.3349   53.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9825   33.4712   52.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129   33.8312   52.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1619   34.0544   53.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6823   33.9157   54.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3520   33.5554   54.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5345   30.4409   56.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9037   30.3292   57.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2312   31.4566   58.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5626   31.3125   59.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5512   30.0392   60.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2346   28.9262   59.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9165   29.0980   58.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1060   32.5062   53.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7066   32.5286   54.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2051   27.4792   53.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0169   29.6569   54.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0696   31.3462   53.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2604   29.1737   52.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5882   26.5083   54.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3933   25.3028   52.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0535   33.1819   55.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5286   31.5080   55.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7780   32.1549   53.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4194   33.8199   53.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169   33.2932   51.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6919   33.9389   51.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2101   34.3399   52.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3531   34.0904   55.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9793   33.4440   55.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5351   30.0030   55.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3100   29.9077   55.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2268   32.4543   57.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8266   32.1866   60.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8155   29.9278   61.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6505   28.2060   57.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
 10  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  2  1  0
  2  1  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  1 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
 19 14  1  0
 26 21  1  0
  2 27  1  0
  2 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-4724779086

> <smiles>
NC(=O)c1ccc(CN(CCc2ccccc2)Cc2cccnc2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.52009

> <delta_g>
-18.808

$$$$
MCULE-9567917549
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.9148   31.3937   53.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1447   32.7165   53.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2527   33.5048   53.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5494   33.1997   53.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355   33.4583   52.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3485   33.9153   51.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1787   34.1238   53.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6931   33.8812   54.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3840   33.4252   54.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8813   33.2150   56.1553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.8129   34.1557   50.6008 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1903   34.7917   49.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9882   34.8010   48.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1287   34.1580   48.9143 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0345   33.7630   50.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6186   30.7823   53.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513   31.4486   54.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0602   28.7875   58.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6346   27.5568   58.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0984   27.4646   56.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9638   28.5930   55.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3841   29.8255   56.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9272   29.9390   57.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2477   31.3143   57.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9024   31.9979   56.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3680   31.0945   55.9020 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5192   30.2728   60.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5971   28.9687   59.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6719   30.8288   52.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3779   33.3002   51.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2104   34.4775   52.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3481   34.0508   55.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1802   35.2261   49.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7738   29.7233   53.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0181   30.9027   52.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7975   31.1385   54.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9653   32.5364   54.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7253   26.6487   58.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7759   26.4845   56.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5417   28.5178   54.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6934   31.7520   58.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0315   33.0763   56.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5234   30.2023   61.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3835   30.8664   60.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5904   30.7593   60.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 23 18  1  0
  9  4  1  0
 26 22  1  0
 15 11  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-9567917549

> <smiles>
COc1cccc2c1ccn2CCNC(=O)c1cc(-n2cnnn2)ccc1Cl

> <IC50[nM]>


> <minimizedAffinity>
-11.3897

> <delta_g>
-12.941

$$$$
MCULE-8989961291
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.9514   31.0917   51.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8808   32.2230   52.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7895   32.6088   53.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6841   31.6894   53.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3379   31.5466   54.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1602   30.1545   55.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6794   29.1816   54.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6575   27.9966   54.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1392   28.2569   56.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3399   27.4523   57.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8424   28.0305   58.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1415   29.3887   58.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7596   30.0739   60.1118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9524   30.2113   57.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4470   29.6195   56.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9631   33.2684   52.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7747   33.4585   53.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9767   34.0798   53.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2924   34.0969   54.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2649   33.4588   55.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3331   33.0660   54.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7958   32.9518   50.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4897   33.8473   49.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3399   33.6434   48.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0711   34.4656   47.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9461   35.4976   47.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0939   35.7071   48.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3671   34.8851   49.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7570   33.5585   53.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7963   32.0608   52.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9962   30.6983   52.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1530   31.9779   55.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3911   32.0756   54.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3667   29.3231   53.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3262   27.0217   54.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1035   26.3784   57.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0017   27.4079   59.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1908   31.2845   57.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4679   34.2255   51.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5828   34.4980   52.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8604   33.0636   51.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5412   31.9256   50.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6449   32.8304   49.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1663   34.2984   47.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309   36.1464   46.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7857   36.5213   47.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2767   35.0525   49.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15  6  1  0
 28 23  1  0
 21 17  1  0
 15  9  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  6
 18 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-8989961291

> <smiles>
O=C(NCCn1ccc2ccc(Cl)cc21)[C@H](Cc1ccccc1)n1cnnn1

> <IC50[nM]>


> <minimizedAffinity>
-10.1558

> <delta_g>
-11.08

$$$$
MCULE-2785758850
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.4796   33.2809   53.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5172   33.4606   54.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7855   33.8499   54.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0232   34.0668   52.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0004   33.8957   51.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7387   33.4768   52.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2924   34.1229   50.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5030   35.3080   49.9060 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7294   35.1439   48.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6336   33.8622   48.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3509   33.1850   49.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   31.7543   49.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8535   31.1448   48.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8416   31.6770   47.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7274   33.1970   46.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6803   31.1060   52.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4277   31.8373   53.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2212   32.8916   54.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1532   31.6908   54.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496   31.6878   55.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   30.4742   56.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0916   29.2528   56.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2602   28.0829   56.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8811   28.1401   58.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0395   27.0160   58.7931 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3383   29.3460   58.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1698   30.5130   57.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3316   33.2938   55.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5973   33.9856   54.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0246   34.3756   52.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9378   33.2990   51.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0394   31.2810   49.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2574   31.5743   50.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9491   30.0508   48.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8336   31.4206   47.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8648   31.4179   47.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6084   31.2208   46.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6159   33.5762   46.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8083   33.4227   46.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8499   33.4473   54.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4792   32.5317   54.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6770   30.7325   54.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6005   29.2115   55.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9025   27.1202   56.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8283   29.3815   59.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5294   31.4724   58.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 17 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5  6  2  0
 27 21  1  0
  6  1  1  0
 11  7  1  0
 15 10  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-2785758850

> <smiles>
O=C(COc1ccc(F)cc1)Nc1cccc(-c2nnc3n2CCCC3)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.16218

> <delta_g>
-14.716

$$$$
MCULE-9453842614
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   18.2288   29.7658   53.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8083   28.5453   52.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8699   27.3885   53.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3584   27.4461   54.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8013   28.6594   55.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7164   29.8172   54.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3040   28.7020   56.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4345   27.6641   57.6993 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9773   28.0931   58.8888 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1977   29.3828   58.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7816   29.8080   57.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9982   31.1440   57.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3345   32.1493   58.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3430   31.5652   59.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7869   30.2999   59.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849   30.9785   52.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0506   31.1857   51.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8342   32.4992   52.6892 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5418   31.3218   52.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3285   30.4281   51.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3786   33.7088   52.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179   33.8271   54.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4486   33.5072   55.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2398   33.0689   54.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0848   32.9473   53.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1612   33.2687   52.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0707   33.6273   50.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3455   33.9874   51.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4282   28.4935   51.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5318   26.4281   53.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3953   26.5323   55.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0378   30.7812   55.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8321   31.1162   56.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0637   31.4738   56.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7627   33.0540   57.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4098   32.3901   58.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2715   31.3159   58.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5413   32.3119   59.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6026   29.7801   60.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9963   30.5940   60.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7334   32.1078   51.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9641   30.2823   51.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0369   33.1272   52.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697   34.1722   54.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5585   33.6007   56.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4020   32.8170   55.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0523   33.1752   51.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4035   32.7529   50.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5840   34.4700   50.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0120   33.3803   50.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5  6  2  0
 25 26  2  0
 26 21  1  0
  6  1  1  0
 11  7  1  0
 15 10  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-9453842614

> <smiles>
COc1cccc(NC(=O)COc2cccc(-c3nnc4n3CCCC4)c2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59001

> <delta_g>
-15.075

$$$$
MCULE-6698232379
     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
   21.9929   32.5708   57.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1570   32.3361   58.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1055   32.6296   57.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4190   32.9971   56.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1108   32.9562   56.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0656   33.3710   55.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5696   33.1727   53.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5391   33.6925   52.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5961   34.1975   53.6255 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2883   33.9871   54.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4053   33.6846   51.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5427   33.6797   50.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3746   33.6719   49.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1696   33.6685   48.7277 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0835   33.6738   49.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1475   33.6818   50.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6790   32.3816   58.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1498   27.0422   57.3802 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5140   28.3092   57.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0655   28.6433   58.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4450   29.9630   59.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2743   30.9512   58.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7104   30.5906   56.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3321   29.2699   56.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5496   33.6820   51.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2743   33.6683   48.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0905   33.6716   49.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2291   33.6859   51.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9352   33.0747   57.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7422   32.5840   59.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2022   27.8725   59.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8804   30.2315   60.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5664   31.3543   56.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8928   28.9914   55.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
  4  5  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  5  1  1  0
 10  6  1  0
 16 11  1  0
 12 25  1  0
 13 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 20 31  1  0
 21 32  1  0
 23 33  1  0
 24 34  1  0
M  END
> <name>
MCULE-6698232379

> <smiles>
Fc1ccc(Cc2noc(-c3nc(-c4ccncc4)no3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.76549

> <delta_g>
-12.837

$$$$
MCULE-8363985939
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.6301   31.7127   54.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6889   31.9362   55.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9726   33.4665   58.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6765   31.9953   58.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0393   31.3558   59.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7950   29.9964   59.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1932   29.2295   58.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0062   27.9266   58.9148 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4248   27.1516   57.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0135   27.6232   56.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2118   28.9726   56.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8154   29.8389   57.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0670   31.2416   57.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8905   32.9911   54.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3625   33.3001   53.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9428   33.4388   52.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2981   33.7202   52.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1016   33.8673   53.6694 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5242   33.7249   54.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1805   33.4431   55.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1240   30.7130   53.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9026   31.1895   52.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5651   30.7004   53.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3537   29.3446   52.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0849   29.5067   51.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0040   28.7782   50.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9096   30.6058   51.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6977   31.5707   55.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7106   33.0159   56.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627   33.9141   59.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9161   33.6026   57.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1552   33.9570   57.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5223   31.9314   60.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0898   29.5192   60.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2706   26.0865   58.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5431   26.9554   56.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8927   29.3746   55.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4378   32.9408   53.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4523   33.7919   54.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3371   33.3271   51.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7450   33.8301   51.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1570   33.8392   55.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7646   33.3338   56.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9376   30.4649   53.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7879   29.8468   54.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9900   32.2859   53.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6138   30.5907   54.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7429   31.4030   53.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7892   28.5321   53.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2935   29.0780   52.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4714   30.9719   50.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  2  1  0
  2  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 13  4  1  0
 20 15  1  0
 27 22  1  0
 12  7  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  6
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-8363985939

> <smiles>
Cc1ccc2ncccc2c1CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1

> <IC50[nM]>


> <minimizedAffinity>
-10.41912

> <delta_g>
-19.461

$$$$
MCULE-4512590538
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   24.2337   32.8761   57.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5254   33.2651   56.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1749   33.5047   56.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0473   33.4960   55.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3993   33.2174   53.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2883   33.6123   52.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4051   34.1008   53.4487 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2613   34.0325   54.8225 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2855   33.6178   51.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4938   33.6581   50.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5031   33.6639   49.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3039   33.6294   48.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0956   33.5891   49.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0868   33.5833   50.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4485   33.1561   57.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3167   31.6353   57.9105 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8594   31.3080   59.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7999   29.7955   59.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1210   29.1632   58.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6714   27.8380   58.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0382   27.2429   57.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8519   27.9656   56.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3064   29.2810   56.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9514   29.8722   57.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3571   31.1682   56.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6652   33.9453   55.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4007   32.7797   53.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4468   33.6855   51.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4594   33.6958   48.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3111   33.6340   47.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1465   33.5618   48.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1267   33.5512   51.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9827   33.5718   58.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4345   33.5738   57.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2863   31.1390   57.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5725   31.7290   60.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8650   31.7420   59.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232   29.4005   59.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2255   29.5587   60.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8184   27.2633   59.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6861   26.2030   57.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3471   27.4991   55.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1560   29.8535   55.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  7  1  0
  7  8  1  0
 25 16  1  0
  8  4  2  0
 24 19  1  0
 14  9  1  0
  3 26  1  0
  5 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  6
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
M  END
> <name>
MCULE-4512590538

> <smiles>
O=C(NC[C@H]1CCc2ccccc2O1)c1cc(-c2ccccc2)on1

> <IC50[nM]>


> <minimizedAffinity>
-10.38282

> <delta_g>
-12.006

$$$$
MCULE-2860811489
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   23.1149   33.4566   55.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0523   33.9632   55.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9645   32.8089   56.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3730   33.6802   51.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0762   33.2601   51.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6827   33.1842   53.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5708   33.5496   54.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8612   33.9705   53.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2572   34.0411   52.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3653   34.1705   47.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0799   33.9343   48.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8350   33.6118   47.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9589   33.5271   48.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4931   33.3131   48.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7203   33.7371   49.9332 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0075   34.0428   49.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6706   32.7409   57.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9234   31.4461   58.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5714   31.5309   58.6885 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757   32.2262   57.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0017   31.4224   56.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704   29.9700   57.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0636   29.1560   56.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8756   27.8019   56.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3946   27.2495   57.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1038   28.0502   58.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3087   29.4119   58.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0472   30.2668   59.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8211   32.3660   55.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3616   32.9874   50.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6712   32.8358   53.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5706   34.2481   54.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2718   34.3832   52.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.1641   34.3173   48.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6053   33.3014   46.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2807   35.0681   46.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6034   33.4580   46.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0822   33.2531   49.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252   34.1524   48.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2847   32.3750   48.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171   32.7811   58.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0200   33.5917   57.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8494   30.8385   57.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5239   31.0353   58.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7403   32.5109   58.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0993   33.0827   57.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0414   31.8709   56.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7412   31.4579   55.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6548   29.5881   55.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3173   27.1700   55.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2452   26.1815   57.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5060   27.6100   59.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3546   30.5006   60.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9211   29.6803   59.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 11  2  0
  9  4  1  0
 28 19  1  0
 27 22  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
M  END
> <name>
MCULE-2860811489

> <smiles>
Cc1cc(C)n(-c2ccc(C(=O)NCCN3CCc4ccccc4C3)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.21219

> <delta_g>
-20.63

$$$$
MCULE-8413238234
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   20.6589   32.5317   53.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4362   32.8247   54.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1346   32.7228   55.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8083   33.2847   53.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7605   33.5620   54.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0036   33.9937   54.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3401   34.1624   53.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3961   33.9069   52.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1204   33.4697   52.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7658   34.1053   50.7900 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1088   34.8976   49.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7191   34.8625   48.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8031   34.0294   48.8493 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   33.5836   50.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8835   32.1462   55.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0485   31.4966   57.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1892   32.2695   58.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3655   31.6523   59.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4102   30.2584   59.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2800   29.4720   58.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1019   30.0982   57.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3088   28.1082   58.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5146   27.4705   57.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5505   26.7527   58.2205 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9131   28.3755   56.8005 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2520   26.6237   56.8526 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8113   33.0629   56.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5299   33.4412   55.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7622   34.2124   55.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3733   33.2735   51.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2006   35.4794   50.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5682   32.8913   50.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1249   32.9396   56.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679   31.3817   55.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1607   33.3671   58.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4700   32.2663   60.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5484   29.7805   60.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0018   29.4825   56.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 20 21  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
 21 16  1  0
  9  4  1  0
 14 10  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 21 38  1  0
M  END
> <name>
MCULE-8413238234

> <smiles>
O=C(NCc1cccc(OC(F)(F)F)c1)c1ccnc(-n2cnnc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.62072

> <delta_g>
-10.447

$$$$
MCULE-7856584234
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.8112   32.4411   59.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6539   32.1426   59.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0930   30.8607   58.8490 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2840   33.1822   58.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248   32.5633   56.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5102   32.9348   56.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9499   33.2234   55.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3117   33.0617   54.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2203   33.5339   53.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3646   33.9828   54.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1887   33.7685   55.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9377   33.5467   52.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6303   34.3934   51.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3371   34.3802   49.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3550   33.5151   49.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6631   32.6816   50.2045 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9692   32.7189   51.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4050   29.7270   59.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9058   28.8692   58.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7440   27.4688   58.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2860   26.9830   57.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1245   28.0736   56.3892 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6582   28.1196   55.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5514   29.2922   54.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9547   30.4848   55.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3969   30.4838   56.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4920   29.2499   57.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9264   30.7052   58.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4915   33.8403   57.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0200   33.7395   58.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9373   31.4686   57.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5666   32.9559   56.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6719   33.8265   57.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0947   32.0874   57.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4058   35.0692   51.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8724   35.0404   49.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260   33.5066   48.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4144   32.0499   52.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0989   29.1524   60.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5630   30.0715   60.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9728   26.8400   59.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3756   27.1888   54.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1919   29.3687   53.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8705   31.4631   54.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 10  2  0
 10 11  1  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 11  7  1  0
 27 19  2  0
 17 12  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-7856584234

> <smiles>
O=C(CCCc1nc(-c2cccnc2)no1)NCc1cnn2cccnc12

> <IC50[nM]>


> <minimizedAffinity>
-10.79164

> <delta_g>
-15.254

$$$$
MCULE-5828574250
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.8267   31.5708   56.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0574   32.2403   57.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2341   32.3306   56.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8055   33.0620   55.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7631   32.3746   54.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5430   32.0610   55.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5377   30.1153   59.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0564   29.4611   58.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8816   28.0793   58.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4472   27.3403   57.5046 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1729   28.0322   56.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001   29.3586   56.2604 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7507   30.0874   57.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9005   33.4069   54.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7379   33.3482   53.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8100   33.6859   52.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9871   34.0642   52.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0502   34.1057   54.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0658   33.7940   55.1668 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7676   33.6765   50.8701 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1861   32.4319   50.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2205   32.7076   49.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8507   31.4598   48.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0892   33.4010   50.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9066   31.9278   57.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7816   33.2575   57.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3713   31.6206   58.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0654   32.8652   57.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5725   31.3210   56.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4519   33.0191   53.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1764   31.4258   54.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9410   32.9786   55.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0370   31.2222   55.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1409   29.5760   60.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6372   30.0942   59.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1903   31.1587   59.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1183   27.5510   59.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8108   27.4666   55.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7776   33.0399   52.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0049   34.4276   54.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2616   34.6528   50.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3222   31.4773   50.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1121   32.3316   49.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9487   33.1974   48.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1224   30.9218   49.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1870   30.9085   48.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7988   32.7384   50.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7941   34.2063   49.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  4  5  1  0
  5  6  1  0
 13  8  1  0
  6  1  1  0
 19 14  1  0
 24 20  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 15 39  1  0
 18 40  1  0
 20 41  1  6
 21 42  1  0
 21 43  1  0
 22 44  1  6
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END
> <name>
MCULE-5828574250

> <smiles>
Cc1cncnc1C1CCN(c2cc(C3CC(N)C3)ncn2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.46992

> <delta_g>
-11.951

$$$$
MCULE-2933754449
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.6675   31.8051   59.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3528   32.6214   59.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8093   32.4453   58.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717   32.1275   58.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5167   32.6278   56.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5888   33.1353   55.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3239   33.4122   54.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6965   33.2850   53.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4024   33.5746   52.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7186   33.9880   52.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3598   34.1283   53.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6502   33.8356   54.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8716   30.3651   59.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2662   29.4182   58.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0914   28.1414   59.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5218   27.3270   58.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1280   27.7364   56.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3443   29.0658   56.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9070   29.9153   57.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9699   29.6571   55.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2319   31.0040   54.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8754   31.5447   53.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2451   30.7506   52.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9659   29.4185   53.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3225   28.8812   54.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9512   32.4777   60.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6083   31.9321   58.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0409   32.1186   57.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3329   33.3531   56.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8914   31.6418   56.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8176   32.3746   55.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1448   34.0813   56.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6481   32.9571   53.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9270   33.4776   51.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2741   34.2153   51.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1534   33.9387   55.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9491   30.1611   59.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819   30.2215   60.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3615   26.2746   58.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6648   27.0420   56.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7271   31.6446   55.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0938   32.5997   53.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9688   31.1745   51.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4645   28.7878   52.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0918   27.8274   54.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  3  4  1  0
  4  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 19  2  0
 12  7  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-2933754449

> <smiles>
O=C(CCc1cccnc1)NCCc1nccc(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.1759

> <delta_g>
-9.157

$$$$
MCULE-2381526369
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.4253   31.6085   54.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8285   30.9770   52.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0300   29.4555   52.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6571   29.8676   50.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8875   29.0971   51.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1039   32.8886   53.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3064   32.8315   52.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5716   33.3151   53.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9672   33.3405   54.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1584   33.9258   54.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6142   34.2624   53.7535 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.6825   33.8690   52.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4020   31.8599   55.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8011   31.3766   56.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3025   32.3473   57.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7127   32.0018   58.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6274   30.6775   59.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1230   29.6840   58.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0388   28.3569   58.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5309   27.3477   57.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0978   27.6549   56.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1781   28.9694   56.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6946   30.0191   57.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2645   31.4664   52.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7428   31.1115   53.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0465   28.9917   52.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5161   29.0974   53.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3525   30.8862   50.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810   29.9129   49.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8600   29.3982   49.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3468   33.5414   53.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5340   33.2440   54.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4486   31.7885   52.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0761   33.4958   52.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3654   32.9222   55.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7940   33.9776   51.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2178   32.9432   55.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5056   31.2923   54.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3700   33.3960   57.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1030   32.7715   59.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9604   30.4050   60.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3797   28.1109   59.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4737   26.3135   58.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6912   26.8642   56.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8295   29.1952   55.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  3  1  0
  3  2  1  0
  2  1  1  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12  8  2  0
 23 14  1  0
 23 18  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
M  CHG  1  11  -1
M  END
> <name>
MCULE-2381526369

> <smiles>
COCCN(CCc1cn[n-]c1)Cc1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.344

> <delta_g>
-14.548

$$$$
MCULE-2892856423
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   18.4184   28.9549   54.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5432   29.7364   52.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0278   29.3134   51.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3639   28.0957   51.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2098   27.2996   52.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7445   27.7231   53.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7757   27.2757   58.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6037   28.4889   57.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1270   28.2966   56.2335 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9438   29.3560   55.3687 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2433   30.6809   55.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0974   31.6867   55.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7920   30.8923   57.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1279   32.1847   57.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6468   32.3856   58.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8320   31.2987   59.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4988   30.0112   59.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9778   29.8128   57.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5073   25.9880   52.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7133   25.6661   53.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7793   25.1998   51.5719 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0490   23.9728   51.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5025   23.9831   49.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8529   25.0513   49.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4726   24.7350   48.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8866   23.4646   47.9450 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542   22.7805   46.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5015   22.9656   49.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0589   30.7061   52.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1491   29.9483   50.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9640   27.7631   50.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6348   27.0758   54.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7323   27.5818   59.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9708   26.5549   58.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7493   26.8070   58.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9814   33.0428   56.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9090   33.3998   59.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2411   31.4546   60.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6452   29.1534   59.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5038   25.4866   50.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7231   23.1128   51.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2323   23.8903   52.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6796   26.0361   49.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064   21.7567   46.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891   23.3204   46.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5899   22.7426   46.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9145   21.9540   49.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  5  6  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6  1  1  0
 18 13  1  0
 28 23  2  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-2892856423

> <smiles>
Cc1nn(-c2cccc(C(=O)NCc3cnn(C)c3)c2)c(=O)c2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.21696

> <delta_g>
-11.61

$$$$
MCULE-4093694380
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.7640   33.8029   57.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6121   32.8385   56.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8278   31.5347   57.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2299   32.9997   55.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4044   33.2662   54.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6747   33.5600   54.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7722   33.8224   54.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5729   33.7829   52.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3437   33.4932   52.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2426   33.2294   53.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3603   33.5074   50.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7489   33.8075   50.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5162   34.0219   51.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0867   31.2082   58.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8770   30.6111   59.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2965   29.4710   58.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2302   28.2675   59.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6780   27.2770   58.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1783   27.4481   57.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2656   28.7214   56.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   29.7392   57.3095 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7679   29.0640   55.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6642   30.4079   54.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2015   30.7538   53.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8254   29.7597   52.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9077   28.4227   53.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3721   28.0797   54.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8050   30.7804   56.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7349   32.0754   55.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5703   33.8777   55.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8012   33.5824   56.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7609   34.0525   54.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2665   32.9970   52.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1933   32.9658   50.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7793   34.7447   50.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9106   30.4805   58.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3377   32.1481   59.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1889   30.2431   60.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1098   31.3923   59.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6224   26.2752   58.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7320   26.6151   56.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9541   31.2047   55.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1349   31.8122   53.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4644   30.0293   51.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6071   27.6339   52.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4291   27.0188   54.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
 10  5  1  0
 21 16  1  0
 13  8  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-4093694380

> <smiles>
O=C(Cc1ccc2c(c1)OCO2)NCCc1nccc(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.4913

> <delta_g>
-11.062

$$$$
MCULE-7796996461
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.3199   31.5336   54.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4214   32.3625   54.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6519   31.8236   54.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4364   27.3462   53.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1018   28.1030   54.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3749   29.4494   54.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0021   30.1057   55.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3069   29.4282   56.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8705   30.0270   57.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1415   29.2679   58.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8346   30.0132   59.9839 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8516   27.9126   58.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   27.3245   57.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9922   28.0550   56.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4206   27.4136   55.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0887   33.1624   54.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4097   33.5524   54.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749   33.6879   53.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4104   33.5246   52.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6968   33.8001   52.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5288   34.1244   53.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7129   34.0512   54.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1600   33.7382   50.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4242   32.8494   49.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2840   34.3405   49.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3525   31.0763   54.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7667   26.5845   53.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8526   28.0425   52.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2017   26.8564   52.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1054   29.9888   53.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0960   31.1036   57.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0717   27.3060   59.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0430   26.2499   57.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   33.2098   53.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3217   33.8666   54.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2840   34.5120   55.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6969   32.7665   55.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2101   33.8535   51.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9818   32.2976   49.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7225   32.0077   49.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7389   34.8807   48.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4372   35.0425   49.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 20 21  2  0
 21 22  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 22 18  1  0
 14  8  1  0
 25 23  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-7796996461

> <smiles>
Cc1cc(C(=O)NCCc2nc(C3CC3)no2)c2cc(Cl)ccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.83426

> <delta_g>
-13.032

$$$$
MCULE-9046640622
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   20.3186   32.4343   58.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6079   33.0501   55.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3596   32.9010   56.3064 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4904   32.6594   57.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7560   32.6227   58.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5005   32.8895   56.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1262   32.7655   53.4754 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993   33.1851   53.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9375   33.4581   52.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2556   33.8893   52.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0252   34.0438   53.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4734   33.7670   54.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2605   33.9421   55.5263 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1511   33.3331   54.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3359   31.2516   59.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0517   30.0777   58.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1738   28.8931   59.3472 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772   27.8046   58.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4651   27.8593   57.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3614   29.1194   56.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6551   30.2334   57.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9284   29.3243   55.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9049   30.5871   54.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4883   30.7161   53.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1030   29.5846   52.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1508   28.3661   53.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5506   28.2110   54.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2395   33.3153   59.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4701   32.2656   57.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3189   33.3321   51.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6845   34.1057   51.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0683   34.3839   53.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5373   31.2861   60.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9696   26.8176   59.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2300   26.9502   56.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2135   31.4748   55.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4653   31.7049   52.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7694   29.6547   51.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8452   27.4689   52.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14  2  1  0
  2  3  2  0
  3  4  1  0
  4  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
  4  5  2  0
  5  6  1  0
 14  8  1  0
  6  2  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 23 36  1  0
 24 37  1  0
 25 38  1  0
 26 39  1  0
M  END
> <name>
MCULE-9046640622

> <smiles>
Fc1cccc(F)c1-c1nc(CNc2nccc(-c3ccccn3)n2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.76289

> <delta_g>
-10.561

$$$$
MCULE-4511662177
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.8469   32.8416   55.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9431   33.0687   55.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2891   33.1392   55.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2011   33.0150   56.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6541   33.3838   54.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7431   33.1270   53.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1012   33.3917   51.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3622   33.9285   51.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2557   34.2053   52.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9015   33.9428   53.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7371   34.2038   50.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9830   33.9124   49.6666 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9785   34.2908   48.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7473   34.7799   48.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3524   35.3320   46.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9247   34.7591   49.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6179   33.0107   57.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2101   32.4767   57.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2435   31.1822   58.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6446   30.9910   59.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5385   29.6488   59.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0564   28.9979   58.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7538   27.6575   58.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   27.3358   57.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1156   28.3271   56.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4089   29.6645   56.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8798   29.9785   57.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9208   32.6497   55.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7142   33.7313   54.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0786   31.9724   54.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7486   32.7183   53.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3880   33.1773   51.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2438   34.6328   52.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6033   34.1759   54.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7198   36.2164   47.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2481   35.6236   46.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7870   34.5786   46.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3437   32.3520   57.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6619   34.0377   57.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727   33.1911   58.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7004   32.3553   56.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9900   31.7725   60.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7830   29.1656   60.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8856   26.8698   59.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0471   26.2904   56.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7457   28.0544   55.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2748   30.4476   55.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8  9  1  0
  9 10  2  0
 27 19  1  0
 10  5  1  0
 27 22  1  0
 16 11  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-4511662177

> <smiles>
CN(CCn1ccc2ccccc21)C(=O)c1ccc(-c2nnn(C)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.87368

> <delta_g>
-12.625

$$$$
MCULE-3649626264
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   22.5961   32.8944   56.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154   33.1286   57.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3758   32.2607   56.5251 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0580   32.9259   53.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5247   33.2072   54.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1867   33.2151   55.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6181   33.6421   55.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2955   33.9332   54.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6000   33.8607   52.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9869   34.0887   51.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8348   33.8728   50.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800   33.5282   51.6405 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2417   33.5197   52.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6909   31.7686   57.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0942   32.2751   59.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8148   32.7484   58.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2064   30.3346   57.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5181   29.9041   56.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0686   28.5904   56.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200   28.2101   55.1774 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2789   27.6677   57.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9452   28.0692   58.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   29.3857   58.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0175   29.7501   59.7001 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9340   32.1334   55.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820   32.8346   54.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5903   33.7507   53.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   31.9866   53.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1518   33.7175   56.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9852   34.3780   51.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8035   33.9766   49.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0716   31.5944   59.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9859   32.7711   59.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8528   32.4149   58.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796   33.7343   58.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3320   30.6145   55.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9230   26.6322   57.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1166   27.3539   59.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14 15  1  0
 15 16  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
 16 14  1  0
 13  9  1  0
 23 17  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 18 36  1  0
 21 37  1  0
 22 38  1  0
M  END
> <name>
MCULE-3649626264

> <smiles>
Cc1c(C(=O)NC2(c3cc(F)ccc3F)CC2)cnc2ccnn12

> <IC50[nM]>


> <minimizedAffinity>
-10.53521

> <delta_g>
-11.764

$$$$
MCULE-9731004539
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.6879   30.3222   51.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2206   30.6059   52.6968 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5750   29.5800   53.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4413   28.4496   52.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1821   32.0197   53.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5300   32.5820   53.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7711   32.8132   54.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9793   33.3232   55.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9565   33.5932   54.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1996   34.0696   54.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7296   34.1489   53.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8325   33.7170   52.3845 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7244   33.3703   53.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5083   32.8674   52.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0485   29.8415   54.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9256   28.5327   55.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3934   28.6852   56.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4048   27.5997   57.7479 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9046   27.9791   58.9380 N   0  0  0  0  0  2  0  0  0  0  0  0
   20.1624   29.2902   58.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8582   29.8053   57.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0630   31.2106   57.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2828   32.0951   58.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2323   31.4409   59.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6959   30.0916   59.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6272   29.7519   51.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9288   29.7324   50.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8609   31.2679   50.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8071   32.6188   52.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5282   32.0700   53.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9641   32.5787   55.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1426   33.4952   56.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   32.7078   51.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7413   30.5112   55.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0559   30.3100   54.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8716   28.2181   55.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5538   27.7780   55.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9456   31.2758   56.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1700   31.5627   56.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7150   33.0543   58.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3080   32.2384   58.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2084   31.2749   58.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3192   32.1189   60.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5121   29.5367   60.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8872   30.2773   60.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 14  6  2  0
 21 17  1  0
 13  9  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
M  CHG  1  19  -1
M  END
> <name>
MCULE-9731004539

> <smiles>
CN(Cc1ccc2nonc2c1)C(=O)CCc1n[n-]c2c1CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.63194

> <delta_g>
-12.576

$$$$
MCULE-9289985390
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.1722   31.3953   57.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4705   32.2773   57.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2264   31.6170   56.1673 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8291   30.3405   59.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2109   29.4795   58.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9613   28.1917   58.9666 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4082   27.3791   58.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0832   27.7823   56.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3337   29.1062   56.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9027   29.9722   57.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0241   29.5180   54.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1251   30.5663   54.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8225   30.9476   53.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4153   30.2872   52.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3118   29.2473   52.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6167   28.8679   53.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6302   32.9465   55.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083   33.2184   56.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8694   33.5298   54.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1712   33.8491   54.7959 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4608   34.0473   53.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3004   33.8206   52.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2937   33.4997   53.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1844   33.9356   51.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3767   33.5834   50.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1777   32.6801   50.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7519   30.8058   55.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5514   29.9538   60.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9239   30.3253   59.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4647   31.3730   59.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2036   26.3362   58.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6332   27.0718   56.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6531   31.0940   55.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155   31.7701   53.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1759   30.5864   51.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7801   28.7243   51.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3302   28.0494   54.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4462   33.0459   54.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0420   33.6753   56.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1880   34.0732   56.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5400   32.3054   56.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5241   34.8102   51.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6047   34.1761   49.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4527   33.4505   50.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5278   32.6114   49.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0125   31.6121   50.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  2  0
 10  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 22 23  2  0
 10  5  1  0
 23 19  1  0
 16 11  1  0
 26 24  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 24 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-9289985390

> <smiles>
Cc1nccc(-c2ccccc2)c1C(=O)NCCc1noc(C2CC2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.59544

> <delta_g>
-14.626

$$$$
MCULE-9801257254
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   22.7280   33.3303   53.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7696   33.6430   54.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0026   34.0477   54.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1980   34.1376   52.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1753   33.8219   51.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9420   33.4067   52.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4093   33.9176   50.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4966   32.8095   49.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7215   32.9604   48.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8287   34.2812   47.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7346   35.3596   48.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5247   35.1696   50.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8146   31.8843   47.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3260   30.5411   47.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9918   29.6528   46.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1512   30.5820   45.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253   31.9105   46.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4075   32.9736   53.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3864   32.8894   54.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3169   32.4408   55.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0408   32.1893   56.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1912   31.4115   57.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8666   29.9348   57.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2024   29.0938   58.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9307   27.7323   58.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3392   27.2422   57.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0455   28.1388   56.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2986   29.4653   56.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6161   33.5697   55.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8237   34.2969   54.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1766   34.4636   52.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1243   33.1349   51.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3864   31.7993   50.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0025   34.4616   46.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6270   30.2410   48.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2283   30.4741   47.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9693   29.2915   47.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4094   28.7491   46.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9493   30.2318   44.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2488   30.6442   44.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6119   31.9777   46.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2562   32.7789   45.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1881   32.2806   56.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5579   33.1539   56.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4342   31.5781   55.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2323   31.5112   57.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4641   31.8426   58.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6756   29.5005   59.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1822   27.0514   59.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1106   26.1717   57.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5784   27.7494   55.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5  6  2  0
 28 23  1  0
  6  1  1  0
 12  7  1  0
 17 13  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-9801257254

> <smiles>
O=C(NCCc1ccccn1)c1cccc(-c2cc(N3CCCC3)cnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.44718

> <delta_g>
-16.648

$$$$
MCULE-2681787156
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   22.0791   33.1731   55.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9984   33.3258   54.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968   32.6805   56.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3149   32.4045   57.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2516   33.7200   49.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6611   33.6378   50.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2407   33.1726   50.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460   33.1102   52.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5486   33.4711   53.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3266   33.5011   54.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4253   33.9349   55.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3809   34.1630   54.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8606   33.8922   53.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4174   33.9721   51.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8377   32.6381   57.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4911   31.2414   57.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7728   30.9332   59.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5007   29.6718   59.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9423   28.7015   58.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445   28.9555   57.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1049   27.9541   56.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8080   28.1801   55.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0247   29.3847   54.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814   30.4193   55.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9161   30.2388   57.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0995   32.4533   58.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6837   31.4000   57.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0806   33.1519   57.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3387   33.8713   49.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0472   32.7847   48.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7995   34.5639   48.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6434   32.9002   50.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7117   32.7757   52.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9231   33.3003   58.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0370   32.9650   56.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2137   31.7007   59.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7248   29.4402   60.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7314   27.7042   59.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3688   27.3581   54.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7658   29.5245   53.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7638   31.3932   55.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  2  0
 13  9  1  0
 25 16  1  0
 25 20  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-2681787156

> <smiles>
Cc1ccn2c(C(=O)N(C)Cc3cccc4ncccc34)nnc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.57896

> <delta_g>
-12.446

$$$$
MCULE-2957057903
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.9992   28.6061   53.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8959   28.6702   53.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9678   29.6421   53.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4665   27.7079   54.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7465   28.2761   56.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6730   27.4082   56.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8181   27.9073   58.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0918   29.3877   58.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5542   29.9581   59.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7764   31.3322   59.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5331   32.1458   58.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0630   31.5875   57.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8256   30.2082   57.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3566   29.6132   56.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2114   30.7133   52.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3523   31.5196   53.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496   31.6831   52.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2208   32.6105   53.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3000   32.9774   54.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1420   32.2960   54.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5872   33.1438   53.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2429   33.3999   54.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5468   33.9090   54.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2112   34.1686   53.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5680   33.9176   52.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2077   34.1678   51.2172 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2723   33.4115   52.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0530   29.6021   53.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3872   27.5153   54.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0396   26.7752   54.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2804   26.3807   56.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6594   27.4317   56.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854   27.6931   58.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6764   27.3859   58.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7428   29.3190   60.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1440   31.7738   60.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7117   33.2292   58.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771   32.2339   56.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6109   30.2897   55.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2439   29.4964   55.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4458   30.2946   51.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3160   31.3475   52.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1406   31.2004   51.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7240   33.1974   55.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0458   34.1037   55.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2358   34.5687   53.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7833   33.2206   51.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 18 19  2  0
 19 20  1  0
 14  5  1  0
 20 16  1  0
 13  8  1  0
 27 21  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-2957057903

> <smiles>
O=C(CN1CCc2ccccc2C1)NCc1cc(-c2cccc(F)c2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.32003

> <delta_g>
-19.882

$$$$
MCULE-2648573444
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.2865   30.1735   60.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7913   30.4536   58.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1273   29.6570   57.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7836   30.2226   56.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1254   29.4388   55.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8349   28.1490   55.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   27.6898   57.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8176   28.3804   58.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6766   29.9166   54.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3523   29.3523   53.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1454   30.7182   52.9752 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7958   31.2072   52.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0341   31.3213   54.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7906   31.8832   58.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8972   32.3181   57.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2461   32.5284   57.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9878   32.9134   56.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1232   32.9609   55.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8495   32.6060   56.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5682   33.3420   54.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7131   33.1595   53.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1281   33.5251   52.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3920   34.0709   51.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7909   34.4217   50.6825 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2505   34.2590   52.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8426   33.8955   54.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9940   30.5661   60.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3077   30.6575   60.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1793   29.0868   60.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0286   31.2720   56.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9383   26.6426   57.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6628   29.6785   53.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4827   28.5066   52.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5785   28.9090   54.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3633   30.8641   51.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533   31.3313   53.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7273   32.1033   53.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6006   31.8616   54.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8353   32.1053   57.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9396   32.4341   59.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6461   32.3898   58.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9585   32.5607   55.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7128   32.7268   53.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4583   33.3817   51.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2486   34.6929   52.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5195   34.0431   55.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 18 19  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 19 15  2  0
  8  3  1  0
 26 20  1  0
 13  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 11 35  1  6
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-2648573444

> <smiles>
CN(Cc1cnn(-c2ccc(F)cc2)c1)c1cc(C2CC(O)C2)ncn1

> <IC50[nM]>


> <minimizedAffinity>
-10.64791

> <delta_g>
-17.979

$$$$
MCULE-8109170981
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.1726   33.6142   57.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6001   32.6656   57.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9767   31.4660   57.6923 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6544   32.6971   55.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9655   33.0605   55.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0732   33.2767   55.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0931   33.1961   57.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1799   33.6514   55.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6453   33.7024   53.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3318   34.0636   52.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6182   34.0757   51.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2512   33.7333   51.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5757   33.3693   52.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3074   33.3610   53.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9094   31.2339   59.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5541   30.6913   59.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1347   29.5626   58.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1905   28.3158   59.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7813   27.3321   58.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3232   27.5457   57.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2958   28.8572   56.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6921   29.8717   57.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8252   29.2512   55.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5091   28.3046   54.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0599   28.6976   53.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9205   30.0483   52.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2349   31.0062   53.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   30.6102   54.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3167   30.7101   57.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3976   31.7001   55.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9375   33.4521   55.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3981   34.3315   52.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1296   34.3557   50.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7084   33.7526   50.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5088   33.1018   52.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6872   30.5070   59.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0624   32.1998   59.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6261   30.3258   60.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8072   31.4965   59.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8144   26.2982   58.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9954   26.7154   56.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175   27.2331   54.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8165   27.9370   52.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5632   30.3571   51.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1305   32.0754   53.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9324   31.3792   55.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  2  0
 14  5  1  0
 22 17  1  0
 14  9  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 19 40  1  0
 20 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-8109170981

> <smiles>
O=C(Cn1c(=O)oc2ccccc21)NCCc1nccc(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.6159

> <delta_g>
-10.588

$$$$
MCULE-3493995996
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.7326   32.4580   55.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5532   32.5837   56.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2050   32.6474   53.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5310   32.3636   52.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5697   33.2197   53.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3982   33.4465   54.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6798   33.9324   54.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1019   34.1634   53.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2193   33.8939   52.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9618   33.4246   52.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6111   34.1049   50.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7454   33.6148   50.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7982   33.9879   49.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6826   34.7472   48.7489 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9855   34.8114   49.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3126   32.1603   55.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2996   28.0423   54.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0658   29.0718   53.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3984   30.3813   53.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9794   30.6979   55.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2284   29.6553   56.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8179   29.8892   57.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0528   28.8549   58.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6927   27.5900   57.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1300   27.3128   56.7058 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8870   28.3065   55.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9078   26.8113   53.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8935   26.8272   54.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9174   32.4863   57.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169   31.7921   56.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0449   33.5676   56.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0486   33.2464   55.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3567   34.1334   55.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1111   34.5505   53.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5029   32.9974   50.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0361   35.3546   49.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7290   32.7731   54.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0630   32.3890   56.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6125   28.8382   52.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2050   31.1782   53.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0969   30.9156   57.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5106   29.0431   59.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8724   26.7595   58.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9070   26.7952   53.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0119   27.7112   52.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0408   25.9152   52.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16  1  1  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 10  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 17  1  0
 10  5  1  0
 26 21  1  0
 15 11  1  0
  2 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-3493995996

> <smiles>
COc1ccc(CN(C)C(=O)c2cccc(-n3cnnc3)n2)c2cccnc12

> <IC50[nM]>


> <minimizedAffinity>
-10.62183

> <delta_g>
-12.616

$$$$
MCULE-4335602451
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.1577   30.1412   55.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4939   29.5111   53.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0820   28.2015   54.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3292   27.5385   55.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9940   28.1437   56.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2393   27.4297   57.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9234   27.9908   58.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3793   29.2996   58.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1448   30.0386   57.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4479   29.4696   56.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3587   27.4349   53.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6938   26.2242   53.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0241   25.5473   52.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0328   26.0950   51.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6567   27.2480   50.7834 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3003   27.8805   51.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1100   30.7874   52.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4972   31.8137   53.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5609   31.5414   54.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0679   32.3885   55.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0924   33.1551   53.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3079   33.3299   54.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5613   33.6134   53.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6021   33.7039   52.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8611   33.9956   52.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6122   34.0502   53.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7430   33.7762   54.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3023   30.0431   53.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8845   26.3911   57.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0999   27.3974   59.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9210   29.7491   59.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5049   31.0760   57.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7008   25.8041   54.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5017   24.6003   52.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5023   25.5608   50.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8182   28.8211   51.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5688   30.0189   53.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3405   30.3243   52.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8827   31.2452   52.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4068   33.3640   52.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3220   33.8525   54.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1102   34.1661   55.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4522   32.3799   55.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2741   34.1801   51.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 18 19  1  0
 19 20  2  0
 19  1  1  0
  1  2  2  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 27 23  2  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  2 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-4335602451

> <smiles>
CN(CCc1ncon1)C(=O)c1cc(-c2cccnc2)nc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.60269

> <delta_g>
-10.165

$$$$
MCULE-7900093017
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   21.6036   30.9654   51.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6805   31.3954   52.9098 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7363   30.4892   53.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7141   29.3164   52.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9204   32.7270   53.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3584   33.1696   53.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1609   33.3319   54.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4871   33.7580   54.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0264   34.0339   53.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2370   33.8834   51.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9108   33.4526   52.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8345   34.2050   50.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2463   35.0404   49.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0764   35.0361   48.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1247   34.2223   48.8293 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9926   33.6854   50.0654 N   0  0  0  0  0  2  0  0  0  0  0  0
   18.7065   30.9365   54.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2235   30.7905   55.7429 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3660   29.6149   56.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8495   29.9835   57.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1570   29.1186   58.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6303   29.8302   59.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7692   31.2545   59.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4462   32.1031   58.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9723   31.4190   57.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5767   31.8914   56.4510 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5080   30.5441   52.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1208   30.1995   51.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8793   31.8278   51.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2821   33.4516   52.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6846   32.6777   54.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7417   33.1216   55.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1066   33.8759   55.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0702   34.3690   53.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2954   33.3347   51.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4566   31.9927   54.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084   30.3102   54.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1408   28.5982   56.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0462   28.0251   58.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9093   29.2567   60.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1478   31.7133   60.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5557   33.1969   58.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 10 11  2  0
  2  3  1  0
  3  4  2  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  6  1  0
 26 18  1  0
 16 12  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  CHG  1  16  -1
M  END
> <name>
MCULE-7900093017

> <smiles>
CN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)Cn1cc2ccccc2n1

> <IC50[nM]>


> <minimizedAffinity>
-10.57331

> <delta_g>
-15.783

$$$$
MCULE-6491710056
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.8289   29.9770   59.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1591   29.3305   58.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8287   27.9788   58.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2121   27.3889   57.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9273   28.1044   56.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3113   27.4634   55.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9951   28.1240   54.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3179   29.4598   53.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9898   30.1168   54.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2915   29.4594   56.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8967   30.0615   57.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2995   27.3233   53.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6701   26.1090   53.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0148   25.3624   52.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0040   25.8473   51.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963   27.0011   50.7655 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2261   27.7004   51.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3584   31.5253   54.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4983   32.3957   54.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6844   31.7507   54.4171 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1385   33.0514   53.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3526   33.5747   54.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4978   33.7511   53.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5008   33.6636   52.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8067   33.8943   52.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5875   34.1213   53.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7699   34.0393   54.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4076   29.5703   60.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9089   29.7712   59.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6614   31.0636   59.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0531   27.3744   59.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9439   26.3231   57.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0508   29.9942   53.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1652   31.1276   57.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6942   25.7412   54.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   24.4128   52.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4844   25.2604   50.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7187   28.6408   51.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3647   30.9843   54.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4062   32.9700   52.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3159   33.7624   54.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0970   34.5432   55.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6165   32.8358   55.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6466   33.4546   51.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1749   33.8965   51.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0718   34.1843   55.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  1  0
  8  9  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
 17 12  1  0
 27 23  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  8 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-6491710056

> <smiles>
Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCCn3ccnc3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-11.58998

> <delta_g>
-9.814

$$$$
MCULE-8488572642
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   22.5287   33.1776   53.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4639   33.4548   54.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7340   33.9115   54.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0753   34.0831   53.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1608   33.7964   52.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8821   33.3413   52.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5121   33.9691   50.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5886   34.2512   49.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0252   34.3984   48.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3740   34.2685   48.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2383   33.9767   49.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8153   33.8383   50.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8067   34.4060   46.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5914   35.7564   46.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1685   33.9031   46.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9236   32.3776   55.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1639   32.6787   54.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3160   32.5743   53.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5930   32.0057   55.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0761   27.9982   53.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6468   28.6217   54.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9342   27.8417   55.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4551   28.4899   57.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7903   27.7178   58.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6804   29.8188   57.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3740   30.5062   55.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8576   29.9527   54.8285 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1978   33.3128   55.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4694   34.1374   55.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0797   34.4499   52.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1442   33.1091   51.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5220   34.3581   49.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2980   34.6183   47.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4793   36.4597   47.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4535   36.0536   45.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6796   35.7708   45.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6400   33.7290   47.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1329   32.9588   45.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7552   34.6439   45.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6977   32.4157   56.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8514   32.4734   55.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4840   32.3538   56.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3582   27.2139   53.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5631   28.7680   53.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8882   27.5552   53.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7567   26.7561   55.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5305   28.3161   59.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2193   26.7777   58.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8670   27.4930   58.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 19  1  0
 19 16  1  0
 16 17  1  0
 17 18  2  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 10 11  1  0
 11 12  2  0
  5  6  2  0
 26 27  2  0
 27 21  1  0
  6  1  1  0
 12  7  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
M  END
> <name>
MCULE-8488572642

> <smiles>
Cc1cc(C)nc(CNC(=O)c2cccc(-c3ccc(N(C)C)nn3)c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.1331

> <delta_g>
-13.799

$$$$
MCULE-6128854287
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   16.8142   26.1782   52.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3036   27.5244   53.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0035   28.5791   52.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4410   29.7806   52.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1620   29.9685   54.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3842   28.8307   54.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9743   27.6023   54.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0356   28.8107   56.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1728   27.6218   56.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7808   27.6218   58.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2724   28.8086   58.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1646   29.9942   57.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5559   29.9934   56.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6221   31.3353   54.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8177   32.1593   54.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9348   31.6358   54.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4780   32.9727   54.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8677   32.9811   54.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9403   33.3513   53.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2063   33.7350   54.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1669   34.0818   53.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8415   34.0356   52.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5609   33.6440   51.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6066   33.3062   52.5913 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5919   25.5666   53.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9014   26.2960   52.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5896   25.6823   52.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2084   30.6653   52.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7958   26.6773   56.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8711   26.6832   58.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7451   28.8094   59.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5587   30.9315   58.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4824   30.9340   56.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5536   30.8893   53.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5430   33.4581   53.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8032   33.5092   54.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8770   33.7115   55.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0797   31.9663   55.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4428   33.7634   55.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1739   34.3895   53.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5809   34.3028   51.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3049   33.6055   50.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5  6  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  7  2  0
  7  2  1  0
 24 19  1  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END
> <name>
MCULE-6128854287

> <smiles>
Cc1ncc(C(=O)NCCc2ccccn2)c(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.3215

> <delta_g>
-9.092

$$$$
MCULE-3902853445
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.0326   30.5793   53.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6794   30.5651   53.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960   30.7534   52.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2625   30.9632   51.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6116   30.9813   51.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9891   30.8047   52.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2376   27.3162   57.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4428   28.7606   56.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2072   29.0813   55.6097 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3757   30.3840   55.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8579   31.3985   56.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1221   32.5565   55.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0931   31.0303   57.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5244   31.9985   58.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7463   31.6519   59.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5395   30.3396   60.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115   29.3729   59.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8896   29.7238   57.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6735   31.2306   50.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6874   30.6092   49.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6109   32.1835   50.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7542   32.4593   49.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5569   33.6833   50.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8401   33.6800   51.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8468   33.3508   52.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1350   33.3803   54.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4121   33.7447   54.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3964   34.0756   53.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0904   34.0303   52.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9016   30.4009   54.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2309   30.7354   51.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9685   31.1136   50.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0546   30.8440   53.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2257   27.2322   58.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2796   26.9587   56.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0581   26.7060   56.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6881   33.0346   58.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0838   32.4132   60.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7134   30.0643   61.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9487   28.3367   59.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4965   32.7139   51.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4174   31.5817   49.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3716   32.6741   48.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5148   33.6965   49.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9513   34.5753   50.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8410   33.0695   52.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3685   33.1210   54.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6379   33.7659   55.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8800   34.2866   51.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  5  6  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6  1  1  0
 18 13  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-3902853445

> <smiles>
Cc1nn(-c2cccc(C(=O)NCCc3cccnc3)c2)c(=O)c2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.90727

> <delta_g>
-14.338

$$$$
MCULE-4963146215
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.4860   33.3220   58.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6279   32.3284   58.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6933   32.6484   59.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0064   31.0215   58.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3865   29.9489   59.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9380   28.9308   58.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7975   27.5585   58.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3374   26.9963   57.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   28.0178   56.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7285   28.0226   55.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6369   29.1283   54.4795 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0031   30.3084   55.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4412   30.3842   56.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5355   29.2129   57.1100 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1406   32.6926   56.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6306   33.0136   56.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2590   33.5900   53.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4062   34.0644   53.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2607   33.8743   55.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0383   33.3037   55.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3803   33.1090   54.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7811   31.5859   49.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7520   32.5959   49.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3152   33.5574   49.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1939   34.5141   49.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5093   34.5253   50.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9454   33.5817   51.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0627   32.6234   51.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2751   33.6940   58.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8353   34.1402   57.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7393   30.8088   57.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1128   29.5059   60.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5319   30.3271   59.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0261   26.9887   59.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4452   27.0704   54.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9309   31.2426   54.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7172   31.3515   56.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6302   33.0692   55.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0465   31.6012   56.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2073   32.1508   57.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8279   33.9132   57.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2867   31.0716   50.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0249   32.0952   48.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3199   30.8504   48.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0635   33.5589   48.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6395   35.2615   48.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2061   35.2808   51.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6073   31.8820   51.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 20 21  2  0
 27 28  2  0
 28 23  1  0
 21 17  1  0
 14  6  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-4963146215

> <smiles>
Cc1cccc(-c2noc(CCCC(=O)NCc3cnc4cnccn34)n2)c1

> <IC50[nM]>


> <minimizedAffinity>
-11.04566

> <delta_g>
-17.537

$$$$
MCULE-1273105250
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   24.0470   33.6575   52.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1689   33.1034   53.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726   33.1788   54.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5892   33.8064   55.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3876   34.3109   54.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1794   34.2640   52.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8912   31.5593   48.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1616   32.7192   48.8780 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0589   33.5363   49.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8233   33.6387   50.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3262   32.3193   50.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6079   32.6488   55.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1769   32.7668   55.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3867   31.9455   56.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5790   32.4712   57.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9093   33.2342   57.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0179   32.6750   56.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4776   31.3353   58.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0751   30.0068   58.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4760   29.9445   56.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0976   28.7162   56.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3148   27.5392   57.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9108   27.5891   58.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2894   28.8164   58.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2448   32.6112   52.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3052   34.8135   54.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2387   31.0069   49.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2635   30.9777   47.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7091   33.1588   47.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9131   32.9823   50.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6088   34.4268   49.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2027   34.5459   50.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6576   31.3981   50.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2570   32.0723   50.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8733   33.8222   55.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9770   32.3929   54.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3182   31.9943   56.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7557   30.9099   56.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7607   33.1787   57.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7406   34.2874   57.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2396   33.1251   58.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9121   33.3076   57.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2321   31.6440   57.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4587   31.2171   59.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6917   31.6204   59.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3026   30.8703   56.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6274   28.6773   55.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0161   26.5717   56.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0831   26.6603   58.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7596   28.8499   59.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  1  1  0
  1  2  2  0
  2  3  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 16  1  0
 16 17  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 10 11  1  0
 11  8  1  0
  6  1  1  0
 17 12  1  0
 24 19  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
  9 31  1  0
 10 32  1  6
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
M  END
> <name>
MCULE-1273105250

> <smiles>
NC1CC(c2cc(N3CCC(Cc4ccccc4)CC3)ncn2)C1

> <IC50[nM]>


> <minimizedAffinity>
-10.4198

> <delta_g>
-17.818

$$$$
MCULE-2290693541
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.0508   30.1344   55.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909   29.4885   54.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0517   28.1544   54.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3645   27.4753   55.3290 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9842   28.1007   56.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2700   27.3681   57.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9174   27.9350   58.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2932   29.2693   58.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0187   30.0254   57.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3584   29.4548   56.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3564   27.3728   53.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7162   26.1597   53.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0699   25.4275   52.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0747   25.9287   51.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6660   27.0904   50.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2778   27.7804   51.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7519   31.8235   54.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4017   31.5616   54.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5350   32.4231   54.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2480   33.1802   54.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6658   33.3535   55.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2280   33.7703   50.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7933   33.7515   52.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5553   34.0595   53.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8814   33.9539   54.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6338   33.5665   54.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1900   33.3041   52.4432 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1461   30.0290   53.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9774   26.3085   57.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1281   27.3265   59.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8036   29.7269   59.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3192   31.0831   57.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7244   25.7815   54.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695   24.4762   52.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5692   25.3489   50.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7499   28.7381   51.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4219   31.0422   54.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5773   33.8654   55.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2746   33.4029   53.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9512   32.4502   55.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6866   34.2329   55.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3260   33.8178   50.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8790   32.8562   50.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   34.6508   50.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 21 20  1  0
 20 17  1  0
 17 18  1  0
 18 19  2  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 26 27  1  0
 27 23  1  0
 10  1  1  0
 16 11  1  0
 10  5  1  0
  2 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
M  END
> <name>
MCULE-2290693541

> <smiles>
Cc1nnc(CCNC(=O)c2cc(-c3cccnc3)nc3ccccc23)s1

> <IC50[nM]>


> <minimizedAffinity>
-11.49287

> <delta_g>
-11.291

$$$$
MCULE-3203091691
     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   19.5350   28.8377   52.1126 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3170   29.4669   50.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2258   29.5265   50.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4342   28.4955   52.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0109   29.6858   53.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5444   27.4405   57.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4883   28.7033   57.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8295   28.6236   55.9336 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7328   29.7496   55.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   30.9294   55.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9316   30.9740   56.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0568   29.8840   57.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8388   30.0521   58.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5249   31.3836   59.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3165   32.5773   58.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5898   32.2691   57.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5603   30.0982   50.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9886   31.3036   51.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3313   31.8498   50.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7274   31.6696   49.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1917   32.6252   51.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3070   33.3656   51.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0659   34.0740   52.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7102   34.0431   53.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4477   34.7151   54.4004 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6091   33.3158   53.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8507   32.6060   53.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4985   28.6038   52.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7493   27.6719   53.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5748   28.1994   52.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9309   29.6094   54.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2690   30.5995   53.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5334   27.6890   58.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6732   26.8132   57.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4678   26.8929   57.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5886   29.2279   59.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9087   30.0440   58.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6062   31.2521   60.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4077   31.6266   60.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2732   32.9129   58.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413   33.3480   58.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1899   33.0838   56.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6758   32.1777   56.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3736   29.3576   50.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3386   30.4288   49.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2305   32.0936   51.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0848   30.9823   52.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5858   33.3897   50.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9421   34.6542   51.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3365   33.2988   55.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9781   32.0262   53.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12  7  1  0
 27 21  1  0
 16 11  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
M  END
> <name>
MCULE-3203091691

> <smiles>
Cc1nc(CCNC(=O)CCC(=O)c2ccc(F)cc2)nc2c1CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.15771

> <delta_g>
-8.622

$$$$
MCULE-1857279982
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   22.0043   33.1841   56.6604 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3110   33.1044   56.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2725   32.8987   56.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5237   33.3272   54.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7636   33.8220   54.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0047   34.0584   52.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0143   33.7949   52.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7805   33.2820   52.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5345   33.0454   53.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2562   34.0394   50.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4907   33.8396   50.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3095   34.1639   48.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3164   34.1280   47.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0095   34.5496   48.5949 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3572   34.9833   47.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3203   34.4683   49.7444 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000   33.2688   58.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3410   32.6656   58.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8123   27.8286   58.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7486   29.1607   57.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1186   30.2448   58.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0189   31.4578   57.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6186   31.6743   56.3351 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2750   30.5681   55.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3197   29.2913   56.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8162   28.2865   55.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8986   29.0816   53.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7207   30.5599   54.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2348   33.1836   55.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5516   34.0257   55.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9799   34.4546   52.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9967   33.0631   51.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5643   32.6383   54.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3248   34.0920   48.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1546   33.2351   47.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2186   35.0302   47.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4665   35.5755   47.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0506   35.6008   46.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0561   34.1050   46.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7021   34.3281   58.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4675   32.6909   58.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5625   33.4255   58.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787   32.3494   59.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8055   27.9710   59.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9420   27.2246   57.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7362   27.3104   57.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4585   27.3939   55.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8141   27.8953   55.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770   28.9253   53.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1255   28.7552   53.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2964   31.2174   53.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6876   30.9287   54.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  7  8  1  0
  8  9  2  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 25 20  1  0
  9  4  1  0
 28 24  1  0
 16 10  2  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
M  END
> <name>
MCULE-1857279982

> <smiles>
Cc1nc(CCNC(=O)c2ccc(-c3nc(C)n(C)n3)cc2)nc2c1CCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.68338

> <delta_g>
-15.172

$$$$
MCULE-4386179131
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.2977   32.5076   58.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7743   32.6725   57.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4265   32.5079   57.4530 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5862   33.0386   56.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7716   32.9754   55.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3623   33.3107   54.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5728   33.0802   52.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0465   33.3759   51.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3293   33.9117   51.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1227   34.1456   52.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6392   33.8462   53.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8376   34.2210   50.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2473   34.9032   49.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0782   34.9606   48.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2076   34.3024   48.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0749   33.8498   49.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5064   32.3219   58.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3382   30.8707   58.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5845   30.0902   59.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2906   28.7740   59.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754   28.7277   58.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4384   27.6337   57.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0512   27.8464   56.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0655   29.1775   55.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4784   30.2144   56.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8825   29.9902   57.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0703   32.5181   56.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9783   34.0602   56.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4142   32.3222   56.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5635   32.6599   53.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4131   33.1880   50.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1319   34.5672   52.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2691   34.0342   54.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2357   35.3347   49.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9084   32.7884   59.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5381   32.7888   58.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9691   30.4778   60.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   26.6173   58.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7168   26.9943   55.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7431   29.3334   54.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4979   31.2303   56.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  1  0
 10 11  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 11  6  1  0
 26 18  1  0
 16 12  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-4386179131

> <smiles>
O=C(COc1ccc(-n2cnnn2)cc1)NCc1cnc2ccccn12

> <IC50[nM]>


> <minimizedAffinity>
-10.7178

> <delta_g>
-12.445

$$$$
MCULE-4129893629
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.0194   32.0076   57.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9987   32.9399   57.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9254   32.8207   55.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1397   33.2551   55.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2493   33.6546   55.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1772   33.9855   54.8163 N   0  0  0  0  0  2  0  0  0  0  0  0
   24.6071   33.7850   53.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3198   33.3060   53.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4456   33.0016   52.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2745   32.9282   51.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3150   34.0610   51.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3193   34.0261   52.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6711   32.6125   57.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0257   31.4786   57.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4584   31.7243   55.9341 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0611   30.5195   55.5055 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4556   30.4020   54.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2682   29.5043   56.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9692   28.1321   56.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3160   27.3399   57.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9327   27.8994   58.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2191   29.2673   58.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9298   29.9694   59.9719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8969   30.1026   57.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0128   32.0137   58.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7988   30.9927   57.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0102   32.3190   57.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7376   31.7640   55.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1249   33.5097   55.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9482   32.0350   52.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6943   33.7988   52.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7997   31.9621   51.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5832   33.0356   50.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8673   33.9580   50.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7762   35.0188   51.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0460   33.2179   52.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8405   34.9932   52.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7851   32.3216   58.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0284   33.5005   57.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3813   30.1935   54.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5909   31.3431   53.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9331   29.5798   53.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4771   27.6949   55.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0988   26.2617   57.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1952   27.2648   59.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  8  4  1  0
 24 14  1  0
 12  7  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
M  CHG  1   6  -1
M  END
> <name>
MCULE-4129893629

> <smiles>
CN(Cc1n[n-]c2c1CCCC2)Cc1nn(C)c2cccc(Cl)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.18698

> <delta_g>
-15.358

$$$$
MCULE-6373988811
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   21.4848   33.9779   58.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0571   32.9370   57.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7568   31.7148   58.4208 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1678   32.8664   56.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6142   33.0025   55.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6415   33.4077   54.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8422   33.9661   54.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5578   34.2598   53.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7951   33.8596   52.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0760   33.9315   51.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1258   33.4513   50.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9192   32.9099   50.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6195   32.8301   52.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5833   33.3161   53.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7353   31.5679   59.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6075   30.1305   59.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0911   29.2525   58.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9886   27.9353   59.0852 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5493   27.1741   58.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2170   27.6729   56.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3537   29.0376   56.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8025   29.8306   57.6567 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0426   29.7247   55.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5729   28.9980   54.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2666   29.6266   53.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4282   31.0018   52.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004   31.7456   54.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2057   31.1134   55.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2700   30.8802   58.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8821   33.6816   57.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6682   31.8910   56.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2030   32.0329   55.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323   33.7762   55.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1688   34.1471   55.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0258   34.3575   50.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3322   33.5011   49.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1895   32.5386   50.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6696   32.4047   52.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9967   32.2109   60.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7710   31.8579   59.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   29.7671   60.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9032   30.0999   60.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4498   26.0915   58.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8606   27.0193   56.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4438   27.9091   54.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8978   29.0334   52.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1838   31.4993   51.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0340   32.8328   53.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5812   31.7145   56.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  2  0
 14  6  1  0
 22 17  1  0
 14  9  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-6373988811

> <smiles>
O=C(CCn1cnc2ccccc21)NCCc1nccc(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.6724

> <delta_g>
-12.883

$$$$
MCULE-6623114193
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.9935   30.0350   59.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2925   29.3766   58.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8407   28.0622   58.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1683   27.4684   57.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9163   28.1529   56.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2610   27.5167   55.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0010   28.1513   54.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3918   29.4635   53.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0465   30.1255   54.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485   29.4831   56.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0324   30.0866   57.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2864   27.3529   53.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6621   26.1250   53.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9977   25.4193   52.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9717   25.9552   51.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5571   27.1228   50.7148 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1952   27.7841   51.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4212   31.5290   54.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8611   32.3985   55.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4380   31.7878   53.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0883   30.7651   52.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0449   33.1223   53.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2302   33.2516   54.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5035   33.5703   54.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5868   33.7018   52.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8548   33.9852   52.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5669   34.0244   53.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6620   33.7442   54.6931 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5850   29.6513   60.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0698   29.8137   59.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8400   31.1230   59.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0133   27.4901   59.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8287   26.4264   57.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1914   29.9737   52.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3643   31.1319   57.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6970   25.7141   54.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5065   24.4593   52.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4452   25.3985   50.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6803   28.7380   51.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5617   30.0206   53.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3387   30.2701   52.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8545   31.2339   52.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3966   33.3596   52.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2700   33.8186   54.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0110   34.0537   55.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3589   32.2787   55.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3030   34.1746   51.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  8  1  0
  8  9  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
 10  5  1  0
 17 12  1  0
 28 24  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  8 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-6623114193

> <smiles>
Cc1ccc2nc(-c3cccnc3)cc(C(=O)N(C)CCc3ncon3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-11.19429

> <delta_g>
-12.028

$$$$
MCULE-4836933282
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.1385   31.5213   56.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5515   32.2848   57.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2284   31.8673   55.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4264   30.1054   59.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9666   29.0713   58.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7856   27.8174   58.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2934   27.1092   57.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1924   27.9308   56.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7214   27.5319   55.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6638   28.4947   54.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1131   29.7960   54.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6358   30.1530   56.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6494   29.1914   57.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1150   28.1147   53.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7152   28.5272   52.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0109   27.0872   53.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6819   33.2504   55.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1624   33.3791   55.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9829   33.6284   54.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2565   34.0327   54.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6281   34.1365   53.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5343   33.7806   52.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4933   33.4575   53.3487 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7177   33.8209   51.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9921   32.8609   50.4916 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.0126   33.6338   50.7532 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3326   35.0123   50.5939 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7221   31.1466   54.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2681   29.7493   60.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4969   30.3023   59.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8555   31.0321   59.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0562   30.5438   54.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1167   28.2353   52.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0972   29.1132   53.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2782   29.0731   52.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   26.6178   54.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8800   26.1417   52.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5142   33.6471   54.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1117   33.8176   56.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2958   34.2167   56.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4942   32.4316   56.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 10 11  2  0
 11 12  1  0
 12  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 22 23  2  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
 16 14  1  0
 23 19  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
M  END
> <name>
MCULE-4836933282

> <smiles>
Cc1noc2nc(C3CC3)cc(C(=O)NCCc3noc(C(F)(F)F)n3)c12

> <IC50[nM]>


> <minimizedAffinity>
-10.69626

> <delta_g>
-11.745

$$$$
MCULE-4582626246
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.5525   32.7372   58.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6763   32.4432   58.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1880   31.1688   58.5808 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6407   33.4373   57.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1299   32.9834   56.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6536   32.9274   56.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1440   33.3196   55.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6232   33.0804   53.9029 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5354   33.6671   53.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5741   34.2425   53.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3145   34.0135   55.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3694   33.6431   51.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4868   33.7073   50.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2898   33.6857   49.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0747   33.6089   48.8152 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0082   33.5454   49.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1015   33.5586   51.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4757   30.1235   59.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9523   29.1405   58.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8193   27.7476   58.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3390   27.1198   57.4013 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1491   28.1047   56.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6653   27.9853   55.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5373   29.0696   54.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9395   30.3547   55.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3919   30.5076   56.2641 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5095   29.3568   57.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0865   30.9584   58.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1317   34.4067   57.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5159   33.5169   58.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7277   31.9795   56.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7769   33.7227   55.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0842   33.6107   57.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9630   31.8869   56.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5009   33.7736   51.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1744   33.7339   48.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0072   33.4794   49.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1982   33.5038   51.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1586   29.6165   59.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366   30.5632   59.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0856   27.2306   59.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3864   26.9958   54.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1624   29.0147   53.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8447   31.2632   54.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 10  2  0
 10 11  1  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 11  7  1  0
 27 19  2  0
 17 12  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-4582626246

> <smiles>
O=C(CCCc1nc(-c2ccncc2)no1)NCc1cnn2cccnc12

> <IC50[nM]>


> <minimizedAffinity>
-10.90218

> <delta_g>
-14.445

$$$$
MCULE-2909701794
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.4826   29.5553   56.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1737   28.1982   56.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4803   27.5509   55.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0786   28.2306   54.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4107   29.5955   54.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0987   30.2684   55.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3508   27.5468   53.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9574   26.2697   53.4327 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2921   25.6752   52.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0072   26.2926   51.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4514   27.5866   51.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1208   28.2312   52.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1712   30.2651   57.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6932   29.5737   58.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7462   29.7152   60.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4536   30.3514   59.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9481   31.5054   59.7110 O   0  0  0  0  0  1  0  0  0  0  0  0
   19.4276   31.7403   55.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8702   32.0252   54.9706 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3719   32.9382   56.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8975   33.0786   55.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3661   33.3857   54.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6544   33.8904   54.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1010   34.1344   52.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2681   33.8683   51.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9882   33.3551   52.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5293   33.0988   53.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1202   32.5805   53.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4777   27.6288   57.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2447   26.4813   55.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1239   30.1594   53.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9577   24.6367   52.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   25.7852   50.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2487   28.1253   50.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7757   29.4317   58.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1684   28.6103   58.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9110   32.1139   54.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0962   32.2409   56.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9093   33.9267   55.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1150   32.5300   56.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2180   33.8934   56.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3394   32.1155   56.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3166   34.0951   55.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1109   34.5369   52.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6195   34.0628   50.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3333   33.1497   51.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4195   33.4124   53.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9796   31.7546   52.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 16 17  1  0
 16 14  1  0
 14 13  1  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4  5  1  0
  5  6  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6  1  1  0
 28 19  1  0
 12  7  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 28 48  1  0
M  CHG  1  17  -1
M  END
> <name>
MCULE-2909701794

> <smiles>
O=C([O-])COc1ccc(-c2ncccn2)cc1CN1CCc2ccccc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.14284

> <delta_g>
-16.596

$$$$
MCULE-3062411043
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   22.6354   31.3864   58.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9714   31.9180   57.7511 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7199   32.6492   56.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9182   32.8720   57.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5271   31.7002   57.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0860   30.2498   57.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2594   29.3383   58.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8645   28.0084   58.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2863   27.5601   57.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0956   28.4392   56.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5147   28.0061   55.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2969   28.7884   53.9387 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762   30.0733   54.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2621   30.6108   55.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4900   29.7935   56.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9832   33.1792   55.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8622   33.3700   54.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3800   33.0872   53.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1995   33.2702   51.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5051   33.7464   52.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9877   34.0348   53.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1704   33.8515   54.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1894   33.8703   50.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4736   34.2512   49.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2094   33.8054   48.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6463   34.1016   48.5418 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1453   31.7788   59.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5698   30.2884   58.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6925   31.6906   58.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0664   32.1122   58.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2052   32.1973   56.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7154   29.6837   59.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0100   27.3135   59.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9761   26.5087   57.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2125   26.9505   54.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5127   30.7376   53.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5485   31.6726   55.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1869   32.4658   55.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5949   34.1729   55.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3515   32.7193   52.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8114   33.0361   50.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0148   34.4079   53.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5599   34.0883   55.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4779   33.7841   49.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3904   35.3479   49.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0772   32.7201   48.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7805   34.3639   47.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9538   34.1650   49.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1665   33.3502   48.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 21  1  0
 21 22  2  0
 15  6  1  0
 22 17  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-3062411043

> <smiles>
CN(Cc1cccc2cnccc12)C(=O)Cc1ccc(OCCN)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.13176

> <delta_g>
-10.873

$$$$
MCULE-7513471657
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   21.5839   32.5158   56.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5310   32.8341   54.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5200   32.7585   54.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7593   33.3075   54.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8466   33.6921   54.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0109   34.1352   54.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0888   34.1704   52.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0180   33.7483   52.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8471   33.3121   52.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1347   33.7762   50.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3475   33.6780   50.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3161   33.7100   48.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4940   33.5924   47.9149 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1832   33.8138   47.9528 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0592   33.9106   48.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9735   33.9074   50.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7687   32.6620   57.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7147   32.7473   58.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3015   31.5379   57.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3091   32.2902   56.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9414   30.5866   54.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3327   30.1054   55.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1233   28.8297   56.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5894   28.7371   57.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5056   27.4674   58.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1134   29.9100   57.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7271   30.0539   59.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9316   30.8449   56.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7836   33.6453   56.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8692   34.4575   54.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0103   34.5373   52.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9907   32.9708   52.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2943   33.5788   50.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4626   33.6172   46.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3957   33.4807   48.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1161   34.0014   48.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1717   33.2966   56.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3667   33.4547   59.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186   32.9215   59.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3849   31.3560   57.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152   30.4556   57.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208   32.8567   56.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4213   32.6255   57.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2503   31.4365   54.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8388   30.9066   53.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4451   29.7733   53.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   27.6350   59.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5720   26.9593   57.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644   26.8410   57.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9643   29.8750   60.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5408   29.3222   59.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1307   31.0710   59.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 28 20  1  0
 20  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  1 17  1  0
 17 18  1  0
 18 19  1  0
 28 22  1  0
  9  4  1  0
 19 17  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END
> <name>
MCULE-7513471657

> <smiles>
Cc1nn(C)c(C)c1CN(C(=O)c1cccc(-c2cc(N)ncn2)c1)C1CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.60838

> <delta_g>
-13.27

$$$$
MCULE-5869672855
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   19.8103   32.1614   59.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7105   31.3669   59.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8849   31.7550   58.6810 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5414   29.8820   59.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0284   29.1461   58.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8218   27.7955   58.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3200   27.4155   57.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2246   28.5630   56.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7632   28.7369   55.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7625   30.0252   54.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2111   31.1186   55.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6749   30.9659   56.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6680   29.6693   57.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0838   33.1111   58.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9392   33.1046   56.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748   32.9803   57.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6478   33.0324   55.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4994   33.1962   54.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4263   33.2592   55.7110 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6340   33.2945   53.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7276   33.9565   52.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6802   34.4975   53.7152 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8816   34.0702   51.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9313   33.5177   50.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8329   32.8552   51.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6925   32.7495   52.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6075   32.1114   53.0927 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6435   31.0669   58.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5217   29.4631   59.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027   29.7792   60.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0479   27.1120   59.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4085   27.8774   54.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4044   30.1776   53.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1998   32.1203   54.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0284   31.8250   57.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1077   33.5565   57.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5833   33.7008   58.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7540   34.5964   51.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0473   33.6038   49.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0751   32.4147   50.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 19  2  0
 13  5  1  0
 19 15  1  0
 13  8  1  0
 26 20  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
M  END
> <name>
MCULE-5869672855

> <smiles>
O=C(Cn1cnc2ccccc21)NCc1noc(-c2c(F)cccc2F)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.73648

> <delta_g>
-16.397

$$$$
MCULE-7823921054
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   21.4193   31.9142   56.5203 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2860   32.7306   57.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6939   32.8629   56.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6256   33.1675   55.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7023   33.6053   54.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2603   33.7148   53.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8916   33.3578   53.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5107   33.0096   54.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199   32.5806   55.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1122   31.6299   57.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9225   29.9846   54.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2576   29.3810   56.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0230   28.0085   56.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3270   27.3861   57.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8776   28.1252   58.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1397   29.4972   58.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7372   30.2330   59.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8341   30.1422   57.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1754   34.1995   52.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2042   33.3450   51.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3769   33.7885   50.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1697   33.1708   49.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3577   33.5976   48.8017 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7927   34.6972   48.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9765   35.3304   48.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7852   34.8919   49.4811 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458   33.7329   57.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3619   32.2350   58.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291   33.6717   57.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2261   31.9094   56.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2693   33.3590   52.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828   33.4653   55.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7446   31.8631   54.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3251   32.0506   56.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1245   32.0853   58.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3935   30.9375   55.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8500   30.1643   54.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2795   29.2924   54.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5931   27.4182   55.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1324   26.3113   57.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1112   27.6287   59.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3746   29.7865   60.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8339   30.1588   59.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4395   31.2911   59.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8453   35.2035   52.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1933   34.1903   52.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7824   32.4954   51.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8596   32.2884   50.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1863   35.1038   47.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2730   36.2269   47.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 10  1  0
 10  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 18 12  1  0
  9  1  1  0
  8  4  1  0
 26 21  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
M  END
> <name>
MCULE-7823921054

> <smiles>
Cc1cccc(C)c1CN1CCn2nc(CNc3cnccn3)cc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.18975

> <delta_g>
-19.174

$$$$
MCULE-9101913513
     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   18.7701   32.3808   54.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6339   31.5984   55.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9840   31.8627   55.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2946   30.2490   55.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7321   30.1370   57.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1079   31.3173   57.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5185   31.2901   59.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5603   30.0839   59.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1855   28.9039   59.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7615   28.9097   57.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611   27.6031   57.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4213   26.7756   57.0404 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4597   26.8801   57.9711 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7855   27.7866   56.0246 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4894   33.0659   54.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7883   33.5723   55.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8527   33.7289   54.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1123   34.0562   54.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7466   34.0922   53.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7973   33.7852   52.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6133   33.5590   52.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0827   33.7131   50.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1268   34.5472   49.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1766   33.3853   48.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5189   32.4608   49.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524   31.1901   55.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2055   30.1031   55.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8342   29.4796   55.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0771   32.2765   57.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8093   32.2229   59.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8885   30.0600   60.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2215   27.9530   59.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6727   32.8472   53.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7318   33.8525   54.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6011   34.5468   55.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1259   32.8346   55.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1619   33.9202   50.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1355   34.7319   50.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3583   35.5826   49.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2185   33.1644   48.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8049   33.4286   47.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6483   32.0034   50.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1168   31.5465   49.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 21  2  0
 10  5  1  0
 21 17  1  0
 25 22  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-9101913513

> <smiles>
O=C(Cc1ccccc1C(F)(F)F)NCCc1noc(C2CCC2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.61482

> <delta_g>
-10.245

$$$$
MCULE-5206475008
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   17.5618   30.3312   53.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6177   29.3357   53.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8319   29.5655   52.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7219   28.7132   52.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5114   28.1533   54.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9800   28.4265   55.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0920   27.3830   56.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5521   27.6314   57.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9132   28.9046   58.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3544   29.0909   59.6184 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6951   30.3438   59.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6201   31.4436   59.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1667   31.2476   57.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8023   29.9629   57.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3395   29.7186   56.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9957   30.9189   52.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9470   31.8678   52.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6070   32.4419   54.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4982   33.2974   54.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7315   33.5885   54.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0834   33.0356   52.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1942   32.1695   52.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3144   33.4094   52.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3443   34.1726   51.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1503   33.3942   50.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1197   31.9438   50.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3566   30.5246   54.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8816   31.2640   53.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6494   29.9570   53.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4599   27.8319   54.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1557   27.3696   53.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8164   26.3599   56.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6296   26.7947   58.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0537   30.4975   61.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9104   32.4437   59.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   32.0988   57.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2593   30.5525   55.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3714   30.7421   51.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0066   31.3999   52.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6331   32.2169   54.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   33.7429   55.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4333   34.2600   54.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4714   31.7185   51.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3183   34.3316   50.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8123   35.1509   51.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7299   33.6051   49.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1980   33.7207   50.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1157   31.7536   51.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2702   31.5478   49.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2  3  1  0
  3  4  2  0
  3 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 22  2  0
 15  6  1  0
 22 17  1  0
 14  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END
> <name>
MCULE-5206475008

> <smiles>
CN(Cc1ccc2ncccc2c1)C(=O)Cc1cccc(OCCN)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.7387

> <delta_g>
-8.942

$$$$
MCULE-1881661339
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   19.0692   31.1609   54.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1418   31.9615   54.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3515   31.5152   54.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0187   28.5008   52.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4320   28.7079   54.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3886   27.5970   55.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8425   27.8958   56.2778 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1875   29.1912   56.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8885   29.7779   54.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7451   29.8227   57.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8816   31.2200   57.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4171   31.8646   58.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8163   31.1210   59.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6752   29.7323   59.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1383   29.0811   58.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9661   27.3605   58.6443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6188   32.8260   53.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0033   33.1836   54.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6116   33.3310   55.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9329   33.6831   55.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1302   33.7335   53.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3367   34.0519   53.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3786   34.0720   51.8449 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2107   33.7692   51.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0452   33.4596   51.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0023   33.4397   53.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1214   30.8405   54.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0355   28.0081   52.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9541   29.4730   52.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7588   27.8671   52.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5645   31.8110   56.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5238   32.9594   58.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2426   31.6283   60.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9874   29.1477   60.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5123   32.8131   52.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9089   33.5616   54.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1001   33.1843   56.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2490   34.2849   53.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2387   33.7829   50.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1500   33.2284   51.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  9  5  2  0
 26 18  1  0
 15 10  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 19 37  1  0
 22 38  1  0
 24 39  1  0
 25 40  1  0
M  END
> <name>
MCULE-1881661339

> <smiles>
Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1cnc2cnccn12

> <IC50[nM]>


> <minimizedAffinity>
-10.6045

> <delta_g>
-13.743

$$$$
MCULE-8966695498
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.2260   32.7479   54.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5501   32.6876   55.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6535   33.1583   54.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6412   33.2662   53.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7744   33.7318   52.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8795   34.0678   53.0919 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8186   33.9201   54.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7647   33.4835   55.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9207   33.9047   50.8465 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2752   33.5184   50.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4530   33.1051   48.9404 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.9377   31.8316   48.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2648   32.8592   49.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6195   32.7813   56.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2743   32.5044   57.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3121   31.2904   58.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7537   31.2327   59.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6487   29.9278   59.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1270   29.1621   58.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8082   27.7994   58.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2960   27.3527   57.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1001   28.2419   56.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4098   29.5984   56.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   30.0369   57.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4627   32.7827   55.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1487   33.6505   53.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0669   31.8561   53.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7440   32.9862   52.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7214   34.1825   54.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5621   34.9434   50.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9644   34.3598   50.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9884   32.8333   50.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3731   33.7449   48.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1742   31.2102   49.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2048   31.3930   47.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2836   33.1531   49.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9901   31.8503   50.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3539   32.0479   56.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9110   33.8115   56.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0226   33.3538   57.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5167   32.3711   56.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1256   32.0791   59.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9200   29.5453   60.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9608   27.0922   59.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0459   26.2895   57.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6955   27.8716   55.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2552   30.3010   55.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 24 16  1  0
  8  3  1  0
 24 19  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  6
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END
> <name>
MCULE-8966695498

> <smiles>
CN(CCn1ccc2ccccc21)c1cc([C@H]2C[C@@H](N)C2)ncn1

> <IC50[nM]>


> <minimizedAffinity>
-10.22251

> <delta_g>
-11.351

$$$$
MCULE-1800135480
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.7746   33.2529   57.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8746   32.3327   58.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8853   32.7566   59.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2553   31.0145   58.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4311   30.0404   59.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9715   29.0348   58.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8791   27.6615   58.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074   27.0963   57.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2226   28.1031   56.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7478   28.1348   55.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6417   29.3120   54.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0046   30.5652   55.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4525   30.5430   56.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5582   29.3216   57.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1400   32.6362   57.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0630   33.3522   54.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1655   33.7880   54.7947 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8975   33.5560   56.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6501   33.0160   56.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0799   32.8870   55.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8020   32.7367   52.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6362   32.8382   50.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5440   33.5708   49.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6079   34.2167   50.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7613   34.1341   51.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8606   33.3967   52.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914   31.0881   51.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8474   32.0688   52.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9179   34.1845   58.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2876   33.4395   56.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1310   30.7212   58.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0155   29.5446   60.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5612   30.5407   59.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1508   27.0920   59.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4683   27.2001   54.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2723   29.3256   53.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9138   31.5173   54.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7333   31.4786   56.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0534   31.5408   57.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8466   33.0117   58.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7870   32.3382   50.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4198   33.6381   48.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3283   34.7925   49.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6008   34.6549   52.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6980   30.3505   52.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4390   31.5787   51.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9321   30.5800   51.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 19 20  2  0
 26 21  1  0
 20 16  1  0
 14  6  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-1800135480

> <smiles>
COc1ccccc1-c1noc(CCC(=O)NCc2cnc3ccccn23)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.7902

> <delta_g>
-12.382

$$$$
MCULE-6593112244
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   22.1985   32.4315   57.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2044   32.2761   58.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2995   32.5699   58.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0442   32.8879   56.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6964   32.8095   56.7192 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7585   32.2209   58.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5584   30.9524   59.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5763   27.4746   57.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526   27.7940   56.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1577   29.0473   56.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6042   30.0268   56.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0490   29.8143   58.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0333   28.5024   58.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9862   33.0385   55.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159   33.3789   54.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2486   33.7867   54.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1218   34.0907   53.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6448   33.9710   52.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3580   33.5639   51.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4735   33.2563   53.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0875   33.5059   50.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3521   33.9317   50.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3468   34.2217   51.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3209   32.5463   58.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947   32.1275   57.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3979   33.0817   58.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8309   31.1601   59.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5316   30.6602   59.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5523   26.4351   58.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7912   26.9796   55.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6169   31.0561   56.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3803   28.2829   59.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4275   32.1274   55.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3142   33.8963   55.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6032   33.8658   55.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1547   34.4145   53.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4495   32.9240   52.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7359   33.1317   49.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1674   34.8645   49.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  7  1  0
  7  6  1  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 12 13  2  0
 13  8  1  0
  5  1  1  0
 20 15  1  0
 23 18  1  0
  3 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 22 38  1  0
 22 39  1  0
M  END
> <name>
MCULE-6593112244

> <smiles>
c1cncc(CCc2ncnn2Cc2ccc3c(c2)OCO3)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.2308

> <delta_g>
-11.124

$$$$
MCULE-7204723673
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   18.6372   32.4256   54.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5179   31.5841   54.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8421   31.8777   54.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2093   30.1511   55.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6603   29.4844   53.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3056   28.1672   54.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4620   27.4984   55.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0254   28.1342   56.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2097   27.4246   57.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8079   27.9977   58.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2442   29.3131   58.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0675   30.0496   57.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4400   29.4807   56.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3060   33.2480   54.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6482   33.4900   55.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7363   33.6784   54.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9805   34.0261   54.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6475   34.0850   53.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7303   33.7669   52.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   33.5125   52.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0587   33.7131   50.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1195   34.5468   49.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2091   33.3957   48.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5275   32.4626   50.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5206   31.1070   54.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5161   29.9932   52.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8709   27.6299   53.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8740   26.3783   57.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9323   27.4088   59.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7258   29.7714   59.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4207   31.0905   57.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4132   33.4743   53.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5637   33.9015   54.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5724   34.3919   55.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8866   32.6082   55.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1341   33.9303   50.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1146   34.7174   50.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3486   35.5873   49.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2673   33.1705   48.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8617   33.4543   47.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6481   31.9918   50.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1379   31.5555   49.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 20  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 20 16  1  0
 13  4  1  0
 24 21  1  0
 13  8  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-7204723673

> <smiles>
O=C(NCCc1noc(C2CCC2)n1)c1ccnc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.27049

> <delta_g>
-11.864

$$$$
MCULE-8823884717
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.3572   29.6541   52.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7788   30.2796   53.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5973   31.4048   53.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5990   31.4088   52.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3866   32.5418   52.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1917   33.6226   53.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1857   33.5480   54.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3767   32.4994   54.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5647   32.7000   51.4168 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2736   33.2052   49.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6594   33.8799   50.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5563   35.2206   49.4583 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4951   33.9467   51.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7788   30.3202   54.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1828   29.5527   56.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0183   28.1528   56.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3578   27.3752   57.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8672   27.9819   58.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0470   29.3707   58.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5660   29.9501   59.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7615   31.3252   59.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4406   32.1392   58.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9229   31.5775   57.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7086   30.1832   57.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7549   28.7606   52.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7549   30.3675   51.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2445   29.3635   51.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7664   30.5269   51.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0060   34.4352   54.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9086   31.6733   51.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1720   32.4105   49.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3602   33.7651   49.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5479   33.4447   49.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5035   35.9070   50.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3847   35.4164   48.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4196   33.7747   52.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1723   34.8649   52.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6131   31.3715   55.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8715   29.8357   54.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6137   27.6671   55.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2239   26.2839   57.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1330   27.3635   59.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8223   29.3063   60.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1679   31.7630   60.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5933   33.2264   58.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6740   32.2388   56.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 24 15  1  0
  8  3  1  0
 24 19  1  0
 13  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 11 33  1  1
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
M  END
> <name>
MCULE-8823884717

> <smiles>
CN(Cc1cccc2ccccc12)c1cc([C@H]2C[C@@H](N)C2)ncn1

> <IC50[nM]>


> <minimizedAffinity>
-10.16652

> <delta_g>
-9.382

$$$$
MCULE-4845518079
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   19.4517   31.4478   55.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5051   28.8544   54.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9905   28.9711   55.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0011   27.8236   56.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4332   27.8831   57.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8592   29.0647   58.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2387   29.0273   59.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6442   30.1736   60.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6899   31.3839   59.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2991   31.4153   58.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8686   30.2428   57.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4492   30.1928   55.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6278   31.5027   54.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1015   32.7111   53.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6406   33.7942   54.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2256   32.6039   52.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4639   33.1797   53.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6966   33.1375   54.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9349   33.7511   54.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4626   34.1526   53.6710 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5481   33.8019   52.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7647   34.0578   51.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5549   31.4543   54.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4552   32.3218   55.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4356   28.5973   54.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6526   29.8136   53.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0725   28.0671   53.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6654   26.8644   55.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4352   26.9631   58.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9555   30.1407   61.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0246   32.2963   59.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3254   32.3681   57.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1146   30.6319   54.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3949   31.5455   52.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9524   33.1576   51.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4710   34.8923   51.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1777   33.1556   50.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8066   34.3161   50.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 12  3  1  0
 21 17  1  0
 11  6  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
M  END
> <name>
MCULE-4845518079

> <smiles>
Cc1ccc2ncccc2c1CNC(=O)Cc1nonc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.75241

> <delta_g>
-13.556

$$$$
MCULE-2351332450
     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
   20.1250   30.6887   53.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3737   31.4959   54.3649 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7024   32.8938   54.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1667   33.2425   53.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0160   33.3225   54.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3668   33.6451   54.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8884   33.8869   53.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0575   33.8040   52.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7043   33.4824   52.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6446   34.0718   50.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0039   34.7830   50.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8490   34.7674   48.9813 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9577   34.0673   49.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8506   33.6175   50.5761 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.2702   31.3898   55.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7045   30.8459   56.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2406   31.6791   57.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6406   31.2153   58.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5305   29.8718   59.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9849   29.0214   58.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7405   27.7073   58.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1982   27.3587   57.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0872   28.4480   56.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5766   29.4953   57.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8132   29.6768   53.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3292   31.1561   52.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0458   30.6272   52.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036   33.1323   53.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3612   33.4802   54.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6137   33.1291   55.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0199   33.7085   55.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9516   34.1423   53.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0556   33.4169   51.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8406   32.3910   55.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5357   30.6854   54.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3528   32.7515   57.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0550   31.9406   59.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8451   29.5143   60.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8  9  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
  9  4  1  0
 24 16  1  0
 14 10  1  0
 24 20  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
M  CHG  1  14  -1
M  END
> <name>
MCULE-2351332450

> <smiles>
CN(Cc1cccc(-c2nnn[n-]2)c1)Cc1cccc2nonc12

> <IC50[nM]>


> <minimizedAffinity>
-10.5134

> <delta_g>
-17.932

$$$$
MCULE-6981138872
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   23.3200   32.7533   59.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8010   32.5844   57.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4859   32.1729   57.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5427   32.7659   56.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7548   33.1646   55.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3880   33.4319   54.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7097   33.8650   54.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2362   34.1178   52.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4411   33.9426   51.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555   34.1862   50.5342 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1252   33.5237   51.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6084   33.2761   53.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3349   32.8645   53.2271 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6077   32.0728   58.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7244   30.7182   59.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2298   29.6300   58.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2197   28.3739   59.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7460   27.4304   58.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2934   27.6935   57.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3409   29.0125   56.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8011   29.9900   57.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8862   29.4524   55.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8547   30.8102   54.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4265   31.2085   53.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0171   30.2569   52.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0302   28.9084   53.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4574   28.5135   54.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1293   31.9376   56.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3201   33.5295   56.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9289   31.7689   56.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3359   34.0071   55.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2778   34.4548   52.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5011   33.3895   50.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8773   32.8596   59.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5706   32.1915   58.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7783   30.5290   59.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1129   30.7265   60.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7186   26.3902   58.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9133   26.8960   56.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1732   31.5737   55.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4134   32.2759   53.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6844   30.5698   51.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7045   28.1529   52.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4585   27.4442   54.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
 12  6  1  0
 21 16  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-6981138872

> <smiles>
O=C(COc1ccc(F)cc1F)NCCc1nccc(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.61548

> <delta_g>
-8.179

$$$$
MCULE-4370703045
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.5307   32.3993   58.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7398   32.2242   58.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3021   31.0560   59.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7726   33.2631   58.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1381   33.1806   56.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5953   32.7659   56.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1165   33.2103   55.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6333   33.0096   53.9962 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5482   33.6593   53.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5571   34.2294   53.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2708   33.9332   55.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4163   33.7065   51.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1759   33.6100   51.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1053   33.6619   49.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2832   33.8098   49.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4997   33.9068   49.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5367   33.8520   50.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4746   30.0093   59.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0520   29.0748   58.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0227   27.7579   58.5489 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5231   27.3765   57.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2748   28.4859   56.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5956   29.6111   57.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7348   28.6737   55.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6687   29.9643   54.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1559   30.1722   53.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7037   29.0910   52.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7640   27.8031   53.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2764   27.5952   54.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3218   30.9232   58.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3664   34.2636   58.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6844   33.0714   58.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4882   32.4398   56.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9994   34.1758   56.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2030   33.2177   57.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6511   31.6681   56.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2575   33.4933   51.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1380   33.5872   49.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2239   33.8505   47.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5187   33.9278   51.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0502   29.4603   60.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5858   30.4580   60.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0250   30.8228   55.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1093   31.1897   53.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2995   29.2539   51.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079   26.9487   52.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3208   26.5752   54.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 10  2  0
 10 11  1  0
  2  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 23  1  0
 11  7  1  0
 23 19  1  0
 17 12  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-4370703045

> <smiles>
O=C(CCCc1nc(-c2cccnc2)no1)NCc1nnc(-c2ccccc2)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.89727

> <delta_g>
-12.808

$$$$
MCULE-9876918103
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.5549   31.2824   52.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4636   31.6434   52.9113 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9412   30.4941   53.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9240   30.7991   54.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2208   30.0974   56.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1140   28.7342   56.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6826   27.9227   55.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5558   28.3715   57.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9526   29.5862   58.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4909   29.7683   59.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8441   31.0708   59.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6522   32.1458   58.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033   31.9360   57.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7649   30.6416   57.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8291   32.7954   53.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2783   33.2045   53.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1054   33.3168   54.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4414   33.7016   54.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9671   33.9751   53.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1537   33.8700   52.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8133   33.4919   52.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7525   34.1752   50.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1658   34.9913   49.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9935   34.9605   48.7949 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0407   34.1510   49.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9095   33.6428   50.3095 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.4350   30.9913   52.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2445   30.4391   51.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8086   32.1445   51.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4537   29.8171   52.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8154   30.0703   54.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9352   31.8805   54.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9361   30.4616   54.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367   28.9223   59.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2767   31.2587   60.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9378   33.1628   59.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9485   32.7674   56.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1981   33.6495   53.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6738   32.4951   54.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6982   33.1000   55.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0802   33.7892   55.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0207   34.2732   53.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1740   33.4192   51.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 21  2  0
 14  5  1  0
 21 16  1  0
 14  9  1  0
 26 22  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
M  CHG  1  26  -1
M  END
> <name>
MCULE-9876918103

> <smiles>
CN(CCn1c(=O)oc2ccccc21)Cc1cccc(-c2nnn[n-]2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.69203

> <delta_g>
-19.651

$$$$
MCULE-8165523004
     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   19.9157   29.8993   57.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0059   28.7308   58.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   27.5155   58.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2384   27.4712   56.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1694   28.6355   55.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5221   29.8531   56.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7365   28.6022   54.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9251   27.6047   54.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5733   27.6706   52.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0328   28.6636   51.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8174   29.5810   52.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928   29.6085   53.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7562   26.6607   52.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1950   25.7633   53.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7681   27.1823   51.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7866   32.2120   57.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1946   33.4363   58.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3126   31.1839   58.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2370   31.2717   59.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4287   32.3164   56.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7154   33.5700   53.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4536   33.4343   53.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3731   33.0347   54.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5783   32.7757   55.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7980   32.8963   55.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8287   33.2831   55.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6112   33.9730   51.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9118   33.9753   53.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3496   28.7690   59.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7102   26.5889   58.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9565   26.5043   56.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4883   30.7828   55.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5690   26.7816   54.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898   30.3918   51.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4342   26.1459   54.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1030   25.7110   53.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6260   24.7586   53.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9279   27.6258   51.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364   27.9507   50.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3978   26.3622   50.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1473   33.2945   59.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2248   33.6870   58.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5207   34.2549   58.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6038   33.0371   56.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1432   31.3096   55.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3122   33.6421   52.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3725   32.9252   53.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8214   33.3769   55.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5221   33.9647   51.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0402   34.8745   51.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0539   33.0782   51.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7322   33.2700   53.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1904   34.9991   53.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 20 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5  6  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  6  1  1  0
 12  7  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
M  END
> <name>
MCULE-8165523004

> <smiles>
CCc1ccc(CN(C)C(=O)c2cccc(-c3cc(N(C)C)ncn3)c2)nc1

> <IC50[nM]>


> <minimizedAffinity>
-10.21191

> <delta_g>
-13.425

$$$$
MCULE-6798434663
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   19.8341   31.8679   55.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7726   31.9516   55.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0098   32.3278   55.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4377   33.2166   58.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2319   31.8031   58.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2765   30.8320   59.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9966   29.6962   58.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9097   28.4493   59.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6060   27.4851   58.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3524   27.6055   56.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4569   28.8468   56.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7759   29.9044   57.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9600   31.2538   57.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0429   32.8793   53.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4388   33.3178   53.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3864   33.5275   54.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6898   33.9023   54.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0629   34.0651   52.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1321   33.8515   51.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8209   33.4736   52.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5384   34.0201   50.5334 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7891   34.4781   49.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6042   34.4655   48.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8320   33.9880   48.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8045   33.7169   50.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8786   32.2779   55.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4481   33.2878   59.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3976   33.5755   58.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6200   33.8343   58.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5282   26.4777   58.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980   26.7398   56.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2916   29.0313   55.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7108   32.1139   53.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3747   33.7522   53.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0993   33.3953   55.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4255   34.0700   55.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0925   34.3626   52.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0871   33.2981   51.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360   34.7942   49.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3492   34.7635   47.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7208   33.8518   48.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 20  2  0
 13  5  2  0
 20 15  1  0
 12  7  1  0
 25 21  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END
> <name>
MCULE-6798434663

> <smiles>
Cc1nc2ncccn2c1C(=O)NCc1cccc(-n2cccn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.63866

> <delta_g>
-12.294

$$$$
MCULE-6411644660
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   23.6877   32.5119   57.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6458   33.3631   57.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3858   33.2836   57.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9207   31.8366   57.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3398   31.2402   56.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9328   29.9211   57.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3248   29.2055   56.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9120   27.8846   56.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1065   27.2735   57.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7134   27.9846   58.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1233   29.3058   58.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7693   30.1052   59.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9054   29.5694   60.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1651   31.3496   59.1946 N   0  0  0  0  0  2  0  0  0  0  0  0
   22.4267   33.1157   55.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5426   33.4730   54.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7908   33.8049   54.9441 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3970   34.0542   53.7277 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4785   33.8520   52.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2648   33.5094   53.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5638   33.9523   51.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4618   34.2611   50.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6093   34.3388   49.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8622   34.1056   48.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9529   33.8055   49.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7750   33.7320   50.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6382   32.5524   58.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5369   31.4754   57.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6733   32.8664   57.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5488   33.7224   58.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6086   33.8359   57.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1696   29.6843   55.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4343   27.3274   55.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7824   26.2346   57.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8689   27.5087   59.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2226   32.0420   55.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5966   33.7802   55.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4789   34.4426   51.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7519   34.5794   48.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9751   34.1684   47.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6490   33.4809   51.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  1  0
 14  4  1  0
 20 16  1  0
 11  6  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 15 36  1  0
 15 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
M  CHG  1  14  -1
M  END
> <name>
MCULE-6411644660

> <smiles>
CN(Cc1nc2ccccc2c(=O)[n-]1)Cc1nnc(-c2cccnc2)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.64813

> <delta_g>
-17.031

$$$$
MCULE-8365911576
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.7417   31.3859   59.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9219   32.2761   59.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9646   31.6092   58.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4802   29.9405   59.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3552   27.8482   54.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7712   28.9320   55.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7398   30.2306   54.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1266   31.3194   55.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5356   31.0364   56.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5796   29.7072   57.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9706   29.1571   58.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819   27.7985   58.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3318   27.4890   57.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2097   28.6413   56.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3124   32.9095   58.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6472   32.8812   57.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4631   33.1099   55.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1732   33.0227   55.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9757   33.2483   53.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0785   33.5607   53.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3358   33.6519   53.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5623   33.4350   54.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2823   33.9731   52.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4761   34.0681   51.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0753   33.8120   51.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6439   30.8376   58.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7327   29.9172   60.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4252   29.4919   59.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0171   26.9673   54.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5339   28.2149   53.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2109   27.5712   53.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4080   30.4705   53.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0847   32.3614   55.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8326   31.8440   57.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9699   27.0582   59.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5216   33.2278   57.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4099   33.6121   58.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2992   33.6697   57.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0968   31.8870   57.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3126   32.7738   55.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9740   33.1787   53.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5743   33.5144   55.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5814   35.0828   51.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8359   33.2961   50.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14 10  1  0
 22 17  1  0
 25 20  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 24 43  1  0
 24 44  1  0
M  END
> <name>
MCULE-8365911576

> <smiles>
Cc1cccn2c(CC(=O)NCCc3ccc4c(c3)OCO4)cnc12

> <IC50[nM]>


> <minimizedAffinity>
-10.66668

> <delta_g>
-10.509

$$$$
MCULE-5870867345
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.3715   33.8018   58.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3126   32.7050   57.9435 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1793   31.4689   58.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0106   30.5705   58.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2912   32.8197   56.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7134   33.2750   55.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7434   33.5057   54.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0097   33.8139   54.7809 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5769   34.0865   53.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5941   33.8763   52.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4731   33.4372   53.1329 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7843   34.1270   51.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8362   32.9463   50.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6334   33.8447   50.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9835   31.3108   59.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5543   29.8529   59.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9978   29.3310   58.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7412   30.2873   57.3950 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2673   29.8451   56.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9711   30.7588   55.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4756   30.3462   53.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2727   28.9933   53.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5681   28.0708   54.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0616   28.4727   55.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3327   27.5469   56.9176 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8102   27.9459   58.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0563   27.0159   58.9591 O   0  0  0  0  0  1  0  0  0  0  0  0
   21.2190   33.9795   59.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7740   34.7119   57.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4108   33.5422   57.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0577   33.5469   57.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6899   31.8075   56.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0220   32.4998   55.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2088   34.2369   55.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4350   34.9915   51.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5246   32.9549   49.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9994   31.8652   50.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4410   34.5109   49.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5513   33.6932   50.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2497   31.6952   60.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1436   31.8745   59.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255   29.2462   59.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7688   29.7873   60.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1311   31.8314   55.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2481   31.0863   53.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8829   28.6515   52.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4065   26.9996   54.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 10 11  2  0
  2  3  1  0
  3  4  2  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 11  7  1  0
 26 17  1  0
 14 12  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  CHG  1  27  -1
M  END
> <name>
MCULE-5870867345

> <smiles>
CN(CCc1noc(C2CC2)n1)C(=O)CCc1nc2ccccc2nc1[O-]

> <IC50[nM]>


> <minimizedAffinity>
-10.83074

> <delta_g>
-13.242

$$$$
MCULE-1936287661
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   19.9585   29.9288   57.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0088   28.9436   58.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5092   27.6691   57.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9514   27.3794   56.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8717   28.3567   55.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3792   29.6360   55.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2740   28.0487   54.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212   28.8798   53.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9667   28.6035   51.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1572   27.4959   51.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9010   26.6634   52.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4518   26.9178   54.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0666   25.5279   52.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6159   26.0824   51.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5524   27.0964   50.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303   31.9010   56.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4713   31.3071   57.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2981   31.8632   58.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8489   33.1521   56.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3682   32.9672   56.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4876   34.0191   51.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4844   33.8419   52.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4751   34.1690   53.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1913   33.8870   55.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9912   33.3634   55.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1240   33.1675   53.7223 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4410   29.1738   59.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5542   26.8902   58.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5677   26.3677   56.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3212   30.4219   55.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1647   29.7639   53.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1709   29.2504   51.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2494   26.2449   55.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6524   24.6032   52.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2568   25.2356   53.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5850   25.2685   50.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6130   26.5236   51.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1127   31.4453   55.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5562   33.6081   57.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5874   33.7942   55.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5949   31.9078   56.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7870   33.6200   57.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5070   35.0924   51.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3771   33.5319   51.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5811   33.5644   51.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 20 19  1  0
 19 16  1  0
 16 17  1  0
 17 18  2  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  5  6  2  0
 25 26  1  0
 26 22  1  0
  6  1  1  0
 12  7  1  0
 15 10  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END
> <name>
MCULE-1936287661

> <smiles>
Cc1nnc(CCNC(=O)c2cccc(-c3ccc4c(c3)CCO4)c2)s1

> <IC50[nM]>


> <minimizedAffinity>
-10.56997

> <delta_g>
-13.157

$$$$
MCULE-2714767984
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.4840   29.7622   56.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1408   28.4259   56.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5155   27.6895   55.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2024   28.2659   54.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5695   29.6079   54.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2102   30.3602   55.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5043   27.4909   53.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4532   27.8808   51.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8197   27.1670   51.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2149   26.0399   51.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2443   25.6416   52.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837   26.3475   53.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0950   30.5574   57.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8364   29.9183   58.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7047   29.6327   60.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4480   30.4349   59.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9653   31.6035   59.8478 O   0  0  0  0  0  1  0  0  0  0  0  0
   19.5294   31.8187   54.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9774   32.0768   54.7607 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4207   33.0448   55.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9485   33.1909   55.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4706   33.4585   54.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7650   33.9595   54.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2449   34.1912   52.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4375   33.9225   51.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1533   33.4115   51.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6670   33.1571   53.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2523   32.6317   53.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629   27.9457   57.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2640   26.6339   55.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3508   30.0862   53.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9531   28.8174   51.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6791   25.4152   50.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7267   24.7134   53.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9084   30.1067   58.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6007   28.8444   58.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0307   32.1214   53.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1710   32.3979   55.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9591   34.0217   55.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1171   32.6854   56.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2369   34.0272   56.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3837   32.2414   56.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4055   34.1710   55.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2612   34.5862   52.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8132   34.1135   50.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5170   33.2064   51.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5504   33.4577   53.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1281   31.8080   52.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 16 17  1  0
 16 14  1  0
 14 13  1  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  4  5  1  0
  5  6  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6  1  1  0
 28 19  1  0
 12  7  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
  5 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 14 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 28 47  1  0
 28 48  1  0
M  CHG  1  17  -1
M  END
> <name>
MCULE-2714767984

> <smiles>
O=C([O-])COc1ccc(-c2cnccn2)cc1CN1CCc2ccccc2C1

> <IC50[nM]>


> <minimizedAffinity>
-10.55527

> <delta_g>
-16.929

$$$$
MCULE-2479835031
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   20.7218   33.0292   54.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1536   33.1911   54.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4341   32.9625   55.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7273   33.1091   56.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0536   32.8206   58.0578 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7572   33.4880   55.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4941   33.7226   54.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1970   33.5800   53.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8476   33.7748   52.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5398   33.0530   51.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6338   33.8555   50.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7597   33.1520   50.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5149   35.0389   50.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5537   31.1158   53.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1623   31.6931   54.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1456   31.8137   55.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6229   31.3046   56.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0521   32.2351   57.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4746   31.8126   58.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4633   30.4564   59.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0259   29.5192   58.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0058   28.1511   58.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5662   27.2365   57.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1592   27.7243   56.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1657   29.0348   56.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5935   29.9339   57.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6979   33.1893   52.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1082   33.7675   54.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6232   32.6655   56.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7794   33.6034   55.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3131   34.0217   53.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0034   32.1692   51.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7961   32.7913   50.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5419   33.6233   49.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8260   32.1506   50.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7841   30.3858   53.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0925   31.9163   52.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3288   30.6131   52.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8743   32.8746   55.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2888   31.1904   55.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0524   33.3085   57.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8150   32.5450   59.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7992   30.1147   60.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3387   27.8022   59.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5431   26.1587   57.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8085   27.0037   55.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  2  1  0
 26 17  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END
> <name>
MCULE-2479835031

> <smiles>
CN(Cc1cc(Cl)ccc1OCC(N)=O)Cc1cccc2cccnc12

> <IC50[nM]>


> <minimizedAffinity>
-10.69697

> <delta_g>
-17.878

$$$$
MCULE-6470566296
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.1920   31.3344   57.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4051   32.2183   57.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4025   31.5669   56.4306 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7063   30.2903   59.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1430   29.4256   58.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9084   28.1308   58.9754 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3961   27.3157   58.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1033   27.7232   56.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436   29.0539   56.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8851   29.9174   57.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9970   29.4866   55.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5033   28.8047   53.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1865   29.2191   52.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3557   30.3193   52.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8385   31.0034   53.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542   30.5886   54.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7687   32.8895   55.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2506   33.1982   56.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9004   33.4618   54.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4135   33.3460   53.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4766   33.7373   52.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5713   34.0838   53.5484 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1885   33.9017   54.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4060   33.7720   51.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5649   33.7344   50.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4503   33.7691   49.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1889   33.8403   48.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0875   33.8744   49.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1664   33.8428   50.8217 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0617   30.7857   56.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4325   29.8699   60.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8020   30.3268   59.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2969   31.3073   59.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1997   26.2678   58.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6860   27.0103   56.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1579   27.9328   54.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5935   28.6760   51.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1084   30.6475   51.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1806   31.8714   53.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7371   31.1324   55.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5344   32.9554   54.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1971   33.6226   56.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3540   34.0851   56.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7358   32.3304   56.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5544   33.6782   51.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3498   33.7404   48.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0685   33.8688   47.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0894   33.9305   49.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 10  2  0
 10  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 21 22  2  0
 22 23  1  0
 10  5  1  0
 23 19  1  0
 16 11  1  0
 29 24  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-6470566296

> <smiles>
Cc1nccc(-c2ccccc2)c1C(=O)NCCc1nc(-c2ccccn2)no1

> <IC50[nM]>


> <minimizedAffinity>
-11.12612

> <delta_g>
-13.488

$$$$
MCULE-8020272791
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   21.6691   33.2150   58.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7088   32.3102   58.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6881   32.7103   59.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1026   30.9927   58.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3141   29.9506   59.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9381   28.9898   58.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8774   27.6063   58.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4763   27.1066   57.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2841   28.1756   56.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8529   28.2515   55.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7036   29.3966   54.4323 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9759   30.5475   55.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3819   30.5569   56.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5423   29.3442   57.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   32.5501   56.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7874   32.8809   56.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2349   33.5918   53.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3823   34.0958   53.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3000   33.8726   55.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1136   33.2427   55.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4249   33.0370   54.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0755   31.7412   52.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8530   32.7300   51.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5533   32.8107   49.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2377   33.6892   49.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2338   34.5048   49.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5381   34.4450   50.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8546   33.5712   51.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4735   33.5151   58.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0887   34.0766   57.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9929   30.7409   58.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9041   29.4407   60.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4150   30.3749   59.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1208   26.9841   59.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6426   27.3205   54.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8521   31.5155   54.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5816   31.5050   56.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7707   32.8948   55.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2122   31.4614   56.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3821   32.0030   56.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0221   33.7385   57.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2388   31.9489   53.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   31.8314   51.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4160   30.7211   51.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7646   32.1685   49.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9891   33.7360   47.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7811   35.1955   48.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3293   35.0944   51.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 16  1  0
 16 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 20 21  2  0
 28 23  1  0
 21 17  1  0
 14  6  1  0
 14  9  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-8020272791

> <smiles>
Cc1ccccc1-c1noc(CCCC(=O)NCc2cnc3cnccn23)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.91751

> <delta_g>
-18.049

$$$$
MCULE-2308383301
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   19.6525   30.6463   53.1773 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6922   29.2641   53.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6814   28.6393   52.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8207   31.4318   52.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832   32.6346   53.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0075   33.7246   50.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7103   33.3286   50.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7545   33.1117   51.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1358   33.3000   52.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4273   33.7083   52.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4744   33.8269   54.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2359   33.4853   54.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4403   33.1439   53.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3698   33.9168   51.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6402   34.1733   48.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0158   33.9590   49.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4465   28.6117   53.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6408   27.9945   52.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7032   27.0143   52.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2822   26.7237   51.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9780   27.5489   50.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   28.3269   51.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7202   27.6966   55.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2088   28.3667   56.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4959   27.6003   57.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9705   28.2082   58.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1564   29.5877   58.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8648   30.3604   57.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   29.7540   56.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7750   31.1314   53.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6763   31.8025   51.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6921   30.7670   52.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9191   32.3278   54.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3934   33.4384   53.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4312   33.1836   49.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7306   32.8015   50.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3455   34.1365   54.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9364   33.4857   55.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3934   34.2315   51.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6852   34.7182   48.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4175   34.7639   47.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5273   33.2037   47.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8477   29.4252   54.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3565   26.5448   53.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7829   27.1737   55.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5446   27.0405   54.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3455   26.5109   57.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1980   27.5971   59.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5329   30.0664   59.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0077   31.4506   57.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604   30.3710   55.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 14  2  0
 14  6  1  0
 13  9  1  0
 29 24  1  0
 22 18  1  0
  1 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  1
 19 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-2308383301

> <smiles>
COc1ccc2c(ccn2CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.46865

> <delta_g>
-18.47

$$$$
MCULE-7985845076
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.5654   31.1664   55.3459 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3668   31.2947   54.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7037   32.3261   54.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8695   30.0905   53.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4192   28.8456   54.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9860   27.6792   53.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   27.7518   52.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4239   28.9969   52.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8609   30.1603   53.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5290   26.5869   52.0199 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2184   25.3526   52.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8345   24.5594   51.5591 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9068   25.3122   50.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3260   26.5413   50.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1984   32.2642   56.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3372   32.6878   55.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2663   32.7939   53.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5050   33.2175   53.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9729   33.4757   52.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2930   33.9088   51.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1302   34.0824   53.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6803   33.8300   54.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3563   33.3955   54.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5852   33.0617   55.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984   33.1077   57.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4328   30.3344   57.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7054   31.8213   57.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0575   32.6439   58.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0385   30.2516   55.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1994   28.7842   55.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4294   26.7078   53.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6354   29.0584   51.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4108   31.1311   52.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2812   25.0713   53.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4970   33.0880   56.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3135   33.3401   51.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6742   34.1143   50.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1640   34.4243   52.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3389   33.9671   55.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1163   33.0095   57.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963   32.2817   57.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4975   34.0670   57.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3993   30.1518   58.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   30.0545   57.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2352   29.7306   57.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7917   31.9945   57.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3718   32.2448   59.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3737   33.6940   58.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9626   32.5825   58.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 28  1  0
 27 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  9  4  1  0
 24 16  1  0
 14 10  1  0
 23 18  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  1
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-7985845076

> <smiles>
CC(C)[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)c1nc2ccccc2n1C

> <IC50[nM]>


> <minimizedAffinity>
-10.3356

> <delta_g>
-9.849

$$$$
MCULE-8595440870
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   23.3388   33.1064   56.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2773   32.9556   56.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0169   33.0801   56.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1642   33.8787   51.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9134   33.3720   52.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6274   33.1132   53.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5915   33.3666   54.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8465   33.8573   54.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1287   34.1154   52.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3404   34.6588   48.5969 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6282   34.3223   48.7734 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7167   33.9927   50.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4610   34.1484   50.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5603   34.5740   49.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3755   35.5785   47.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8173   35.0882   47.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7134   36.1462   46.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6630   33.0214   57.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2343   32.5338   58.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8197   31.5099   57.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4020   31.7704   55.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0690   30.5725   55.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3018   29.5433   56.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1511   28.1429   56.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4812   27.3929   57.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9571   28.0185   58.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159   29.4068   58.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7798   30.1525   57.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2720   33.1023   55.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1479   33.1757   51.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6444   32.7105   54.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6154   34.0411   55.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1163   34.5076   52.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1067   35.6699   48.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2800   36.5596   46.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7016   34.8590   46.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8140   34.2114   46.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2098   36.7323   47.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4732   35.6536   46.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1025   36.8146   46.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3563   32.3345   58.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7327   34.0437   58.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1690   32.1182   59.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5655   33.3968   58.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3439   32.7618   55.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6903   30.4355   54.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7766   27.6430   55.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3637   26.2993   57.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2123   27.4115   59.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4930   29.9005   59.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  2  0
 13 14  2  0
 14 10  1  0
  9  4  1  0
 28 20  1  0
 28 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-8595440870

> <smiles>
CC(C)n1nnc(-c2ccc(C(=O)NCCn3ccc4ccccc43)cc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.87291

> <delta_g>
-16.234

$$$$
MCULE-3639780844
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.7219   31.0112   50.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7100   30.8062   51.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6693   30.0438   52.6988 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0689   31.4367   51.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0723   32.8186   51.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8268   33.2139   52.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4170   33.0377   54.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2613   33.3699   55.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5285   33.8795   54.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9511   34.0757   53.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1021   33.7654   52.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5663   34.0218   51.0966 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6048   33.4354   50.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7399   33.9689   49.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7489   34.9013   49.0753 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0471   34.9114   50.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4836   29.2928   53.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5263   30.0953   53.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1044   30.3866   55.2539 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5255   31.6278   55.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0088   31.5162   56.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770   30.1555   57.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1777   29.4169   58.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8760   30.2793   59.8030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9186   28.0497   58.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3500   27.3935   57.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0333   28.0859   56.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3036   29.4658   56.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5001   30.0060   53.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8470   30.9143   51.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2679   31.3462   50.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4163   32.6320   54.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9221   33.2277   56.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1979   34.1280   55.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9567   34.4765   53.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2373   32.6288   50.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1651   35.5445   50.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9529   28.9952   52.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8146   28.4201   53.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2895   31.0436   53.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6192   29.4930   54.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4845   32.5495   55.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4241   32.3336   57.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1621   27.4935   59.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1461   26.3145   57.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5838   27.5636   55.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 11  6  1  0
 16 12  1  0
 28 19  1  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-3639780844

> <smiles>
O=C(COc1ccccc1-n1cnnc1)NCCn1ccc2c(Cl)cccc21

> <IC50[nM]>


> <minimizedAffinity>
-10.60698

> <delta_g>
-14.539

$$$$
MCULE-3565883993
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   20.3957   33.4852   54.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6929   32.3027   53.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8224   31.8651   53.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7901   32.6175   52.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8771   32.8597   51.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9447   33.6728   50.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8746   34.1929   51.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7990   33.9436   52.8278 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6164   34.3478   53.8270 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1186   33.8364   54.9452 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9871   33.1015   54.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7897   33.1713   53.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7866   31.1882   54.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6142   31.0291   53.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2943   31.1090   53.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5242   30.9158   52.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4051   30.7092   51.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6877   30.7823   52.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4310   31.3756   55.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5575   30.1021   56.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1270   28.8785   56.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2290   27.7077   56.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7604   27.7484   58.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1908   28.9598   58.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0899   30.1324   57.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9572   30.8445   53.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1185   32.4300   50.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9875   33.8573   49.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6887   34.8104   51.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3475   30.2425   54.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9167   31.2948   54.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4252   30.9214   52.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1192   30.5243   50.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6120   30.6636   51.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1070   32.1294   56.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3786   31.6920   55.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7062   28.8408   55.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8893   26.7512   56.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8401   26.8247   58.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6106   28.9920   59.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4303   31.0864   58.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12  4  1  0
 25 20  1  0
 18 14  1  0
 12  8  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  1
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-3565883993

> <smiles>
O=C(Nc1cccn2nnnc12)[C@@H](Cc1ccccc1)n1cccc1

> <IC50[nM]>


> <minimizedAffinity>
-10.18433

> <delta_g>
-15.545

$$$$
MCULE-6263694279
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   23.4696   33.2390   55.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9572   32.8377   56.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0770   32.3558   57.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7120   32.2669   57.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2151   32.6605   56.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0989   33.1386   55.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584   34.2319   54.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3716   33.7510   54.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9187   33.6161   52.9733 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7673   33.9289   51.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9932   33.8383   50.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1626   34.7971   49.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4239   34.7175   48.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5059   33.6847   48.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3232   32.7309   49.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0610   32.8082   50.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5790   31.6520   58.5001 S   0  0  0  0  0  6  0  0  0  0  0  0
   19.4272   32.5346   58.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3253   31.4502   59.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0604   30.0444   57.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4826   29.8910   56.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0851   28.6218   56.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2593   27.5204   57.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8262   27.6826   58.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2267   28.9478   58.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0337   32.9023   56.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4555   32.0487   58.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1383   32.5942   55.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7181   33.4380   54.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9573   33.2862   52.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1592   34.9503   51.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5941   33.2041   51.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8820   35.6172   49.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5666   35.4709   47.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9257   33.6225   47.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5973   31.9169   49.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9102   32.0552   51.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3426   30.7625   56.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6339   28.4883   55.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9485   26.5204   56.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9570   26.8120   59.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6691   29.0819   59.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  4  5  1  0
  5  6  2  0
 16 11  1  0
  6  1  1  0
 25 20  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END
> <name>
MCULE-6263694279

> <smiles>
O=C(NCc1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.18689

> <delta_g>
-11.368

$$$$
MCULE-5690827730
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.2258   32.7752   53.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5140   33.5654   53.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9168   31.4518   53.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2086   33.9270   49.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9877   33.7829   51.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7555   33.3337   51.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5491   33.2074   52.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6136   33.4904   53.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9312   33.4374   55.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1122   32.9600   56.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1725   33.8838   55.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7052   34.1883   54.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7849   33.9377   53.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0227   34.1141   51.8747 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248   30.8583   53.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1891   31.6995   54.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5683   31.1468   56.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0698   31.8618   57.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2904   30.9920   58.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8140   31.3668   59.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9425   29.7107   57.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9902   28.5010   58.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5613   27.3393   58.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1008   27.3811   56.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0582   28.5913   56.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4854   29.7793   56.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5350   30.8772   52.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176   34.5200   49.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3256   32.9310   49.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3442   34.4355   49.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9530   33.0808   50.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5985   33.2435   57.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1129   33.4171   56.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0175   31.8652   56.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9469   30.7798   52.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9920   29.8655   54.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5945   32.7183   54.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0910   31.6929   54.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2595   32.9452   57.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1917   30.9214   60.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8471   31.0018   59.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8015   32.4624   59.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3545   28.4686   59.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5883   26.3785   58.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7674   26.4548   56.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6933   28.6166   54.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 26 17  1  0
 13  8  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
M  END
> <name>
MCULE-5690827730

> <smiles>
Cc1cc(C(=O)NCCc2cn(C)c3ccccc23)c2c(C)noc2n1

> <IC50[nM]>


> <minimizedAffinity>
-11.28013

> <delta_g>
-13.269

$$$$
MCULE-4762497364
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.3064   33.2875   57.1427 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3650   33.6607   55.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6538   33.3819   55.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3678   32.8472   56.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5352   32.7781   57.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8643   32.2482   58.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2522   33.6024   54.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4580   34.1445   53.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5638   34.1416   52.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4047   33.6001   52.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5610   33.2553   52.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2732   33.4886   50.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3528   32.2299   49.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2249   32.1416   48.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0256   33.2079   47.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9520   34.4150   48.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0679   34.6051   49.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1446   33.4389   58.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002   31.1411   57.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4246   32.1347   58.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7977   32.0293   59.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0912   30.2349   55.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3639   29.3629   56.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8580   28.0501   56.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0665   27.1968   57.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7833   27.6451   58.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2930   28.9462   58.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934   29.8190   57.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5560   34.0911   55.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4489   32.9171   59.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4308   31.2438   58.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9568   32.1915   58.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5141   31.3266   50.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2894   31.1469   48.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7907   35.2988   47.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9999   35.6134   50.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4349   34.1181   57.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5088   33.8323   58.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1712   31.3963   56.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7787   31.2341   55.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0051   30.3217   54.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2907   29.7856   54.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2901   27.6930   55.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6655   26.1727   57.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503   26.9744   59.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8596   29.2896   59.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 19 20  1  0
 20 21  2  0
 20 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 11  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
 28 23  1  0
  5  1  1  0
 11  7  1  0
 17 12  1  0
  2 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-4762497364

> <smiles>
Cc1ccccc1NC(=O)Cn1cc(-c2noc(-c3ccncc3)n2)nc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.47891

> <delta_g>
-10.687

$$$$
MCULE-7418466595
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   20.5342   31.7316   54.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2092   31.3920   54.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2968   32.2034   54.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9941   30.0124   54.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4610   28.9193   54.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9426   28.8925   52.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4277   27.7984   54.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8996   28.1507   56.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2344   29.4705   56.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7569   29.9556   57.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9411   31.3404   57.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4519   31.8679   58.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7860   31.0168   59.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6007   29.6408   59.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0722   29.0941   58.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8935   27.6028   58.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9084   33.1193   54.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3551   33.3781   54.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0078   33.8101   51.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7029   33.4311   50.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8198   33.2899   52.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2658   33.5356   53.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5982   33.9063   53.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4757   34.0510   52.4928 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1654   33.7694   48.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8435   33.9362   50.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2577   30.9985   54.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8442   28.8357   52.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531   29.8079   52.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3458   28.0140   52.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6785   32.0182   56.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5899   32.9540   58.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1962   31.4281   60.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8719   28.9735   60.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432   27.1833   59.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9615   27.3741   57.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7451   27.1604   57.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2436   33.7616   54.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8137   33.3457   53.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059   32.5305   55.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3794   34.3165   55.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3721   33.2460   49.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7778   32.9869   51.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9599   34.0935   54.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1131   33.5106   49.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2151   34.7065   48.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6441   32.9622   48.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 18 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  9  4  2  0
 15 10  1  0
  1 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END
> <name>
MCULE-7418466595

> <smiles>
COc1ccc(CCNC(=O)c2c(C)noc2-c2ccccc2C)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.78823

> <delta_g>
-13.33

$$$$
MCULE-2440546853
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.6753   30.4074   54.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1307   31.6102   55.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3193   31.5248   56.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0199   30.2333   56.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0659   29.6122   58.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6987   28.2650   58.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2926   27.5518   57.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2400   28.1561   55.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6144   29.5037   55.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2894   30.1166   53.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9107   30.1398   53.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8967   29.5275   53.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8043   28.2502   52.8181 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5129   27.6138   52.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5552   26.1088   52.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0758   25.3502   51.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2946   25.9795   50.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8886   25.2501   49.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2739   23.9209   49.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0563   23.3741   50.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4678   24.0574   51.5491 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3642   32.8490   54.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8221   33.1225   54.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7264   33.3736   55.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0748   33.6122   54.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5370   33.5908   53.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6535   33.3240   52.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3052   33.0848   52.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3846   30.1731   59.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7305   27.7630   59.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0084   26.4942   57.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9190   27.5977   55.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0108   29.3992   53.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2844   31.0746   52.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6652   27.7381   52.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7805   28.0678   53.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2317   27.7663   51.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5892   25.8101   53.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8956   25.8758   53.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0037   27.0341   50.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2686   25.7216   48.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9659   23.3198   48.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3610   22.3216   50.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8277   32.7413   53.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9990   33.6967   55.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3699   33.3825   56.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7734   33.8174   55.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5986   33.7844   53.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0189   33.3018   51.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6148   32.8647   52.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 12 10  1  0
 10  1  1  0
  1  2  1  0
  2 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9  1  1  0
 21 16  1  0
 28 23  1  0
  9  4  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-2440546853

> <smiles>
O=C(Cn1c(Cc2ccccc2)nc2ccccc21)NCCc1ccccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.1828

> <delta_g>
-9.326

$$$$
MCULE-3801596490
     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   20.3733   32.2687   57.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2984   31.7185   56.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8344   32.6654   55.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2509   32.9841   55.2589 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6975   32.9672   56.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5117   33.2048   57.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1064   33.3465   54.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4196   33.7751   54.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2836   34.1411   53.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8537   34.0906   52.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5579   33.6741   51.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7062   33.3094   52.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9979   33.5788   50.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7741   34.0567   49.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4454   31.1943   58.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1153   28.4800   56.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2179   27.3416   56.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6983   27.4552   58.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0849   28.7004   58.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0040   29.8484   57.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5213   29.7259   56.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8689   27.2926   54.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6091   28.4109   54.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8284   29.3310   53.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3669   25.9205   53.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2430   27.1582   53.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8858   30.7890   56.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2315   31.5601   55.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7338   32.1758   54.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2521   33.5984   55.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1503   31.9894   56.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4314   33.7741   56.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8938   33.1284   58.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1123   34.1967   57.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7811   33.8250   55.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3075   34.4703   53.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5340   34.3780   51.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6836   32.9811   52.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6520   34.5972   49.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1063   33.2065   48.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1645   34.7361   48.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7974   31.4625   59.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990   31.0973   58.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9201   26.3584   56.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7723   26.5620   58.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4570   28.7826   59.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4607   30.6159   56.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7597   26.5387   55.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248   25.5785   54.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4375   26.1621   52.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9037   25.1243   52.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0275   27.0879   52.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6059   28.0395   52.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 26 22  1  0
 22 23  1  0
 23 24  2  0
 23 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 13  1  0
 13 14  1  0
 11 12  2  0
  4  5  1  0
  5  6  1  0
 20 21  2  0
 21 16  1  0
  6  1  1  0
 12  7  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
M  END
> <name>
MCULE-3801596490

> <smiles>
CCNC(=O)c1cccc(CN2CCN(c3cccc(OC)c3)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.26073

> <delta_g>
-21.772

$$$$
MCULE-3179005278
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   20.2708   31.4308   58.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2019   28.4963   56.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3582   27.4160   56.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8009   27.6366   58.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0902   28.9321   58.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9486   30.0279   57.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5174   29.7919   56.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8693   27.2627   54.4900 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7274   28.3195   54.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0702   29.1126   53.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2861   25.8907   53.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2675   27.0492   53.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5650   32.4264   57.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8723   33.0894   57.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9060   32.7159   56.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3602   32.9140   54.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8922   32.9070   54.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2623   31.9981   55.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1750   33.2869   53.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7073   33.2173   52.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4989   33.5938   51.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7932   34.0586   51.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2895   34.1477   52.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4913   33.7702   54.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0490   33.8627   55.2890 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4066   31.7940   58.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2017   31.3321   58.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1324   26.3945   56.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9223   26.7879   58.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4335   29.0958   59.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4256   30.6353   55.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6526   26.6128   55.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0571   25.6204   54.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3598   26.1868   52.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7304   25.0257   52.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0619   26.8319   52.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7168   27.9604   52.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7060   34.1756   57.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3033   32.7481   58.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7977   33.3483   56.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1605   31.6521   56.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5137   33.9325   54.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199   32.5189   53.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1704   32.0027   55.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6943   30.9947   55.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6851   32.8549   52.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0939   33.5210   50.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4172   34.3525   50.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3117   34.5157   53.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12  8  1  0
  8  9  1  0
  9 10  2  0
  9  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 16 17  1  0
 17 18  1  0
  6  7  2  0
  7  2  1  0
 18 13  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
M  END
> <name>
MCULE-3179005278

> <smiles>
CCNC(=O)c1cccc(CN2CCN(c3ccccc3F)CC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.28349

> <delta_g>
-20.571

$$$$
MCULE-2009358123
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.8345   31.8067   53.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0811   31.4536   52.7382 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8981   31.1205   53.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8879   31.1645   54.6491 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1129   31.5337   54.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0421   34.0162   52.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6934   33.4263   53.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0002   33.7709   54.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7275   33.2467   54.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1283   32.3645   53.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8094   32.0524   52.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0798   32.5767   52.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7321   30.7314   52.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8590   31.5158   52.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7270   29.3905   52.1224 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7756   28.8224   51.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8352   27.3236   51.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3043   26.6211   52.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3298   25.2301   52.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8798   24.5830   51.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   25.2239   50.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010   26.5755   50.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6213   31.5128   56.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6789   30.1348   57.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2086   29.0100   56.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2509   27.7429   56.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7506   27.5855   58.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2002   28.6956   58.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1582   29.9644   58.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5537   34.2399   53.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6408   33.2978   52.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9210   34.9435   52.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4601   34.4626   54.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1966   33.5316   55.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3372   31.3876   51.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5995   32.3184   51.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4331   28.7725   52.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7636   29.1429   51.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0204   29.1721   50.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6521   27.1664   53.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6978   24.6596   53.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025   23.4833   51.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0220   27.1183   49.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6369   31.9353   56.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9097   32.0993   56.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8029   29.1288   55.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8893   26.8678   56.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7902   26.5857   58.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5890   28.5724   59.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5041   30.8380   58.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  1  0
  2  3  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  3  4  1  0
  4  5  2  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  1  1  0
 29 24  1  0
 22 17  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-2009358123

> <smiles>
Cc1ccc(-n2nc(C(=O)NCc3cccnc3)nc2Cc2ccccc2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.72135

> <delta_g>
-14.482

$$$$
MCULE-6843523017
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   22.1457   33.0899   57.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1414   33.3785   56.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5459   33.3067   54.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2325   33.0251   55.0244 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9672   32.8771   56.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2991   33.5142   53.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6557   33.9155   53.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4108   34.1067   52.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7854   33.8960   51.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4680   33.5101   51.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6997   33.3105   52.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0452   33.3558   50.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480   33.6875   49.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3564   34.0329   50.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1390   32.9757   58.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9208   32.0055   59.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7311   31.2041   59.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9260   31.5856   58.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5073   29.7020   59.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9435   29.1455   58.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6675   30.0004   57.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629   29.4876   55.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9286   28.1234   55.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4552   27.6289   54.6739 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1842   27.2622   56.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6894   27.7717   58.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1251   34.0801   54.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4658   34.4142   52.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6473   33.0005   52.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5371   32.8200   48.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0237   34.5726   48.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3292   33.5944   58.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1013   33.3233   58.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6641   30.8875   58.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4705   29.2106   59.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7711   29.5051   60.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8504   31.0807   57.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9521   30.1589   55.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9894   26.1846   56.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8891   27.0937   58.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 17 18  1  0
 18 15  1  0
 15  1  1  0
  1  2  2  0
  2  3  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  3  4  2  0
  4  5  1  0
 26 20  1  0
  5  1  1  0
 11  6  1  0
 14  9  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 13 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 25 39  1  0
 26 40  1  0
M  END
> <name>
MCULE-6843523017

> <smiles>
O=C(Cc1ccc(F)cc1)NCc1nc(-c2ccc3c(c2)OCO3)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.38442

> <delta_g>
-10.281

$$$$
MCULE-2959606832
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   17.6811   30.6255   53.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6589   31.5897   53.4919 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4432   31.2438   54.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9035   30.1244   55.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8381   29.6822   54.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2718   29.4361   56.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0558   28.0477   56.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4004   27.3287   57.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9521   27.9871   58.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1492   29.3650   58.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8066   30.0903   57.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   30.2143   52.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5893   30.6673   52.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9757   31.2818   51.3004 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0997   31.3841   50.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1334   32.7642   49.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2754   33.2567   48.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2634   34.5355   48.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1008   35.2805   48.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9737   34.8348   49.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0160   33.5909   49.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7309   31.9262   54.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9983   33.1919   53.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4506   33.4591   53.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8813   33.4682   52.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2178   33.7155   52.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1407   33.9500   53.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7284   33.9330   54.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3909   33.6859   54.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6104   27.5223   55.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2355   26.2418   57.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2318   27.4213   59.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5769   29.8868   59.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9584   31.1795   57.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9234   31.6799   51.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4181   30.6626   49.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0729   31.1680   50.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1805   32.6353   48.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1540   34.9436   47.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0949   36.2932   48.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   33.2095   50.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7054   32.2092   55.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5398   31.2159   54.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4486   33.0962   53.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6673   34.0381   54.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1578   33.2784   51.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5423   33.7252   50.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1939   34.1484   52.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4581   34.1146   55.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0733   33.6692   55.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  3  4  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4  5  1  0
 21 16  1  0
  5  1  2  0
 29 24  1  0
 11  6  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-2959606832

> <smiles>
O=C(NCc1cccnc1)c1nc(CCc2ccccc2)n(-c2ccccc2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.90945

> <delta_g>
-12.138

$$$$
MCULE-8529210880
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.0224   28.8620   53.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6043   29.9470   53.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9755   31.1438   53.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9160   31.0864   51.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3025   31.5165   52.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2337   32.9072   53.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1608   32.9585   54.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8157   32.4711   53.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5266   33.3539   53.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9083   33.3329   54.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1162   33.8217   54.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5430   34.1729   53.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5884   33.8936   52.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8202   34.2075   51.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7385   34.0797   50.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9063   33.1276   50.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6619   30.0568   54.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1739   29.3972   56.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0274   28.0155   56.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4914   27.4086   57.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1019   28.1764   58.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2413   29.5506   58.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9910   30.5007   59.5203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7798   30.1633   57.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9639   30.0571   51.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5763   31.7640   51.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6806   30.7858   53.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9771   31.5649   51.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9328   33.6145   52.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4726   32.3155   55.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0515   33.9988   54.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0906   32.4210   54.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4512   33.1701   52.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2908   32.9600   55.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4785   35.0229   51.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7394   33.7230   50.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2819   34.7568   49.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7603   32.0755   50.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6565   32.8209   49.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4977   31.1236   55.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7382   29.5284   54.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5430   27.4050   55.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3752   26.3236   57.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4716   27.6992   59.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8913   31.2499   57.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6  7  1  0
  7  8  1  0
 24 18  1  0
  8  3  1  0
 13  9  1  0
 16 14  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
M  END
> <name>
MCULE-8529210880

> <smiles>
O=C(Cc1cccc(Cl)c1)N1CCC(n2cnnc2C2CC2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.16502

> <delta_g>
-13.565

$$$$
MCULE-1208428051
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   24.0067   33.9373   51.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1061   34.1177   52.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9456   33.9294   53.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6937   33.5690   54.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6465   33.4041   53.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7844   33.5870   51.9568 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706   33.0538   53.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3369   32.2970   55.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1462   33.0217   56.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8956   33.0224   57.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7794   33.3363   58.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5126   33.3436   55.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2145   34.1351   50.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7992   34.7658   48.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1323   33.6734   49.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4893   32.6206   57.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4139   31.2569   58.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7857   30.9099   59.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5678   29.5685   59.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0798   29.0192   58.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7286   27.6960   58.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2436   27.4240   57.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1134   28.4367   56.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4689   29.7544   56.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9647   30.0556   57.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0822   34.4028   51.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7999   34.0634   54.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6941   33.9794   53.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7854   32.4102   53.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3179   32.1737   55.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8012   31.3164   54.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8194   34.2593   56.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1278   32.4692   55.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   35.6833   48.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6775   34.9647   47.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9593   34.4408   47.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2559   33.4648   49.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4127   32.7471   48.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1351   33.3534   58.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8643   32.5997   56.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1878   31.5945   60.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7443   29.0452   60.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8308   26.8991   59.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9605   26.3946   56.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7275   28.1989   55.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3623   30.5494   55.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 13  1  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9 12  1  0
  6  1  1  0
 25 17  1  0
 12  4  1  0
 25 20  1  0
  2 26  1  0
  3 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END
> <name>
MCULE-1208428051

> <smiles>
CCOc1ccc2c(n1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2

> <IC50[nM]>


> <minimizedAffinity>
-10.44517

> <delta_g>
-16.288

$$$$
MCULE-4373068394
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.9209   30.8601   54.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4170   31.8319   54.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8212   30.9963   53.3502 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7303   30.0733   52.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2793   31.2837   51.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5369   32.1856   52.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   29.4382   54.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7092   30.6887   59.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1530   29.6437   58.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0803   28.3068   58.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5415   27.3415   57.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0556   27.7060   56.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0912   29.0441   56.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6498   30.0049   56.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7221   31.4365   51.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1642   32.5152   51.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8843   32.5127   49.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3364   33.5546   48.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0794   34.5897   49.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3749   34.5802   50.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250   33.5406   51.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2631   33.5641   53.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4044   34.0943   53.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3083   33.9159   55.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1123   33.3078   55.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7752   33.0089   56.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4281   33.0816   54.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4548   29.5942   53.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3747   29.1645   52.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1308   31.3731   50.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1758   32.6372   53.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0132   33.1005   52.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9947   28.7517   54.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4720   29.3797   54.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5458   30.3818   60.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7876   30.8033   58.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2020   31.6473   58.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4501   28.0152   59.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4997   26.2900   58.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418   26.9379   55.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6932   31.0566   56.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3067   31.6871   49.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1070   33.5593   47.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4346   35.4161   48.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9695   35.3998   51.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4300   33.5895   57.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7260   33.2790   56.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9177   31.9349   56.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  7  1  0
  7  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
  5  6  1  0
 13 14  2  0
 14  9  1  0
  6  3  1  0
 21 16  1  0
 27 22  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-4373068394

> <smiles>
Cc1cccc(CC(=O)N2CC(Oc3ccccc3-c3noc(C)n3)C2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.49697

> <delta_g>
-13.655

$$$$
MCULE-6469643704
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   22.9047   33.3305   53.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5667   33.2184   53.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6338   33.0010   54.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1112   32.8995   55.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4832   33.0068   56.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2419   32.9414   57.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5134   33.1202   56.8506 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6112   33.2928   55.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3996   33.2237   54.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5258   33.7771   50.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5916   33.9972   51.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0886   33.8495   52.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7409   33.5487   52.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3736   33.4997   51.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6143   34.8793   48.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5702   33.8262   49.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2908   32.4571   48.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7033   32.7178   58.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1271   31.3942   58.5736 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9041   31.1478   59.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1961   32.0410   59.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5153   29.6817   59.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9178   29.1293   57.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6370   27.7592   57.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0919   27.2549   56.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8256   28.1173   55.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3026   27.6307   54.4700 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0925   29.4770   55.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6375   29.9850   56.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1719   33.2948   52.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5540   32.9211   54.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4276   32.7337   56.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1288   35.4141   49.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1783   35.5943   47.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8482   34.3870   47.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5943   34.1190   48.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1395   31.7157   49.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3860   32.5151   47.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1460   32.1559   47.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5153   32.7997   59.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9365   33.4721   58.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6518   30.6070   58.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4162   29.0983   59.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7400   29.6028   60.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8474   27.0805   58.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8743   26.1808   56.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8756   30.1485   54.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8487   31.0611   56.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 13 14  2  0
 14 10  1  0
  9  1  1  0
  9  5  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-6469643704

> <smiles>
CC(C)c1noc(-c2cccn3c(CNC(=O)Cc4ccc(F)cc4)nnc23)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.59517

> <delta_g>
-16.582

$$$$
MCULE-2439463566
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   22.2495   33.1038   55.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0306   32.8347   55.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0272   32.9412   53.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2420   33.2658   53.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8153   33.5016   52.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1272   33.8229   52.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9558   33.9258   53.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4134   33.7047   54.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0630   33.3787   54.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6419   34.0475   50.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9863   34.5251   49.6647 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9244   34.5386   48.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6301   35.0036   47.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1295   34.0967   49.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9561   33.7713   50.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7175   33.1003   57.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0666   32.0445   58.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3988   33.0734   58.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1922   31.9411   57.7097 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7134   30.7813   59.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1569   29.0291   56.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1028   27.7108   56.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5647   27.3884   57.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0822   28.3802   58.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1437   29.7083   58.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6765   30.0203   57.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7216   28.5339   53.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7399   29.4796   55.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1889   33.4226   51.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0217   34.1844   53.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0280   33.7804   55.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0424   35.9322   47.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5731   35.1931   46.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0552   34.2325   46.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3660   34.0118   57.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8169   33.0702   57.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6631   31.0307   57.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9691   31.0307   60.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6399   30.3890   59.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960   26.9236   56.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5199   26.3471   58.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4436   28.1179   59.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7193   31.0611   56.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7019   27.5159   54.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8264   28.6944   53.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6223   28.6597   53.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
 27 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-2439463566

> <smiles>
COc1cccc(CC(=O)NCc2nnc3cc(-c4nc(C)no4)ccn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.99848

> <delta_g>
-10.285

$$$$
MCULE-4979631940
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   23.8758   33.7311   52.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4511   33.6261   52.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0840   33.4805   54.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0652   33.4329   55.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9998   33.2936   56.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2227   33.3155   56.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1112   33.4618   55.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4189   33.5319   54.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8078   33.6831   53.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1449   34.4002   47.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5224   34.1688   49.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7895   34.0099   49.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6814   33.8227   50.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3386   33.8854   51.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6039   34.1002   50.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7467   33.1492   57.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2153   31.8215   57.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2818   31.2599   57.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7810   31.8793   58.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8893   29.8449   57.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3873   29.5083   56.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0054   28.1949   56.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3911   27.7921   54.5139 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.1167   27.2045   57.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6150   27.5314   58.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9973   28.8439   58.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4702   29.1139   59.8066 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6844   33.6669   52.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0205   33.3999   54.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8747   33.7618   53.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2076   34.9747   47.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9420   34.9650   47.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0033   33.4336   47.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9577   33.2944   58.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0145   33.9024   56.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5485   31.2778   56.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2948   30.2813   55.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8132   26.1712   56.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7063   26.7561   59.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 24 38  1  0
 25 39  1  0
M  END
> <name>
MCULE-4979631940

> <smiles>
Cc1noc(-c2ccn3c(CNC(=O)c4cc(Cl)ccc4F)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.62695

> <delta_g>
-14.338

$$$$
MCULE-4726871510
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   23.9086   33.7409   52.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4890   33.6219   52.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1361   33.4749   54.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1286   33.4385   55.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0811   33.2998   56.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3097   33.3354   56.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   33.4899   55.8449 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4779   33.5512   54.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8523   33.7045   53.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9571   34.3680   47.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4088   34.1658   48.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6979   34.0606   49.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6626   33.8836   50.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3353   33.8969   51.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5423   34.0711   49.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8388   33.1418   57.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3573   31.7871   57.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2375   31.3275   57.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5314   32.0588   58.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8960   29.8854   57.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3248   29.4558   56.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9903   28.1159   56.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4453   27.7142   55.0276 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2116   27.1854   57.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7790   27.6029   58.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1172   28.9457   58.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6601   29.3056   59.7429 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7134   33.6535   51.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0763   33.3845   54.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9155   33.7941   53.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9531   34.8174   47.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6575   35.0385   47.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9236   33.3990   47.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0501   33.3409   58.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0765   33.8520   56.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8721   31.1441   56.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1416   30.1764   55.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9412   26.1296   57.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9596   26.8775   59.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 26 20  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 24 38  1  0
 25 39  1  0
M  END
> <name>
MCULE-4726871510

> <smiles>
Cc1noc(-c2ccn3c(CNC(=O)c4cc(F)ccc4F)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.62112

> <delta_g>
-12.022

$$$$
MCULE-8102676144
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   24.1702   33.8739   51.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0165   33.9529   53.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4893   33.7232   54.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1379   33.4082   54.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3308   33.1292   55.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1067   32.8717   55.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0893   32.9907   53.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3018   33.3130   53.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8582   33.5605   52.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9274   34.6451   48.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1201   34.1437   48.9180 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9607   33.7901   50.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6668   34.1118   50.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0101   34.6446   49.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3906   36.6624   47.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6154   35.1588   47.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7811   33.1104   56.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1812   31.9733   57.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0646   32.0860   58.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4734   33.1543   58.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6463   30.8314   59.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1184   29.7117   58.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   28.4028   58.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5579   27.3733   58.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1006   27.6457   56.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1454   28.9438   56.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6568   29.9741   57.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6626   29.0707   54.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5655   30.3880   54.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0839   34.2007   53.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1187   33.7835   55.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2181   33.4970   51.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3357   37.0298   48.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2250   37.1555   46.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4485   36.8899   46.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7042   34.6628   46.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4769   34.9434   46.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8771   33.0257   57.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4783   34.0401   57.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6065   31.0441   57.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5223   30.4542   59.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8149   31.1295   59.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4232   28.1876   59.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186   26.3465   58.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7004   26.8294   56.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6990   30.9987   56.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5122   31.1108   55.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4503   30.6021   53.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6589   30.4701   53.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 28  1  0
 28 29  1  0
 26 27  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-8102676144

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)Cc4cccc(OC)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.83932

> <delta_g>
-7.299

$$$$
MCULE-9861084666
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   23.6132   33.4802   53.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4227   33.5007   54.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8403   33.3267   55.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4670   33.1159   55.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5931   32.9815   56.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3742   32.7748   56.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4239   32.8074   54.7776 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6689   33.0395   54.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2828   33.2370   53.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4672   34.1224   49.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7164   34.0018   50.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5391   33.7533   51.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1774   33.7382   51.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4966   33.9703   50.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6758   34.6832   48.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1511   34.3825   48.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9534   33.1813   58.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9591   31.8705   58.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8212   31.3754   59.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9005   32.0919   59.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7557   29.8589   59.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0588   29.3238   58.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7341   30.1850   57.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   29.6872   55.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9228   28.3174   55.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2922   27.7823   54.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2337   27.4575   56.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8016   27.9542   57.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5094   33.6592   54.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4415   33.3507   56.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6736   33.1920   52.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1776   34.7847   49.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5707   35.6212   47.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2119   33.8611   47.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4211   33.4949   47.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7259   35.2645   47.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9496   33.6412   58.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2354   33.8493   58.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8197   31.3046   58.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7769   29.4524   59.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1910   29.5548   60.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9300   31.2631   57.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9026   30.3777   55.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4783   27.0917   54.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8868   28.6162   53.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0490   27.2466   53.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0293   26.3808   56.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0484   27.2647   58.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-9861084666

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)Cc4ccc(C)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.92597

> <delta_g>
-15.029

$$$$
MCULE-2565089933
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   23.8931   33.7801   52.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4783   33.6206   52.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1394   33.4513   54.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1427   33.4291   55.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0995   33.2757   56.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3288   33.3317   56.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1968   33.5179   55.8288 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4863   33.5760   54.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8448   33.7542   53.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4673   34.3271   48.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7320   34.0705   49.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6512   33.8305   50.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3256   33.9641   51.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5755   34.2722   49.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6622   35.2513   47.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0573   34.6504   47.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8422   33.0904   57.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3871   31.7271   57.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2508   31.2988   57.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5703   32.0703   58.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8811   29.8668   57.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1297   28.9789   58.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6734   29.3920   59.7425 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8021   27.6243   58.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2175   27.1334   57.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9632   28.0043   56.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2948   29.3560   56.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0354   30.1486   55.3273 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6970   33.6401   52.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0847   33.3321   54.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9034   33.8721   53.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2869   35.4129   48.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7004   36.2128   46.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9898   34.5630   46.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0721   33.7272   46.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7634   35.3954   47.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0237   33.3150   58.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0729   33.7694   56.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9192   31.0667   56.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0064   26.9443   59.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9591   26.0676   57.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5012   27.6277   55.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-2565089933

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)c4c(F)cccc4F)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.71909

> <delta_g>
-11.4

$$$$
MCULE-3773895135
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.9426   33.6960   52.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8130   33.7837   53.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3108   33.5750   55.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9586   33.2776   55.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1714   33.0162   56.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9278   32.8067   55.8555 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8829   32.9140   54.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0959   33.1928   54.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6284   33.4094   52.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6334   34.3964   49.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8516   33.9519   49.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7336   33.6268   50.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4350   33.9062   51.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7371   34.3856   50.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8009   35.2133   47.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2768   34.8692   47.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6540   32.9892   57.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2202   31.7545   58.2624 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0513   31.6608   58.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3244   32.6304   59.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6756   30.2610   59.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0899   29.3861   58.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9515   28.0025   58.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3987   27.1975   57.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9815   27.7668   56.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1220   29.1355   56.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7215   29.6827   54.9956 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6702   29.9476   57.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8801   34.0213   53.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9602   33.6385   55.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9684   33.3437   51.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3651   35.3149   48.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6887   36.1617   47.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2809   34.4123   47.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5158   34.0770   47.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8539   35.7838   47.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7525   33.0446   57.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2469   33.8474   58.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8079   30.9150   58.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5814   29.7706   59.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8935   30.3801   60.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2808   27.5481   59.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2930   26.1146   57.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444   27.1375   55.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7743   31.0292   56.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-3773895135

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)Cc4cccc(F)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.11255

> <delta_g>
-9.843

$$$$
MCULE-5579847777
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   23.9650   33.7841   52.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5423   33.6318   52.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1767   33.4666   53.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1614   33.4421   54.9819 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0924   33.2919   56.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3135   33.3371   56.8523 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2014   33.5180   55.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5112   33.5805   54.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8985   33.7553   53.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5014   34.3389   48.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7687   34.0557   49.2245 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7169   33.8072   50.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4035   33.9630   51.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6337   34.2939   49.9759 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6336   35.1857   47.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0640   34.6720   47.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8203   33.1110   57.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4016   31.7322   57.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2705   31.3021   57.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5715   32.0635   58.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9014   29.8658   57.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3182   29.4319   56.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9589   28.0965   56.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4026   27.6907   55.0440 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1671   27.1743   57.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7460   27.5962   58.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1088   28.9347   58.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6627   29.2972   59.7321 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7760   33.6535   51.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1161   33.3526   54.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9628   33.8678   53.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2629   35.3188   48.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6051   36.1503   46.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9979   34.4597   46.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1330   33.7675   46.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7198   35.4698   47.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9682   33.3922   58.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0454   33.7490   56.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9601   31.0606   56.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1452   30.1459   55.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8775   26.1218   57.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9165   26.8774   59.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-5579847777

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)c4cc(F)ccc4F)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.76805

> <delta_g>
-13.341

$$$$
MCULE-4909791298
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   18.7422   28.8335   55.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0166   30.2386   55.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4987   30.5584   56.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7322   29.5455   57.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2060   29.5583   58.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2227   28.3236   59.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7704   27.4792   58.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4810   28.2089   57.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9752   27.8695   55.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1388   27.5425   52.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9858   28.3433   51.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7086   28.9394   52.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2307   28.4423   53.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2530   27.5739   53.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   25.2554   52.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1533   26.6831   51.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6064   30.7754   59.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8568   31.2624   59.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9607   32.5280   58.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9911   33.2597   58.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3748   32.9117   58.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6952   32.5956   56.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7441   33.2498   55.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3638   33.4724   54.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6117   33.2640   53.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1673   33.5004   51.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4849   33.9392   51.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2464   34.1416   52.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6891   33.9104   54.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8259   31.0309   54.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7059   31.6073   56.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7718   26.8169   55.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1644   25.2673   53.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2705   24.7259   51.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0667   24.7400   51.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3923   26.6694   50.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523   27.1012   51.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8308   31.5479   59.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7272   30.5363   60.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6848   30.6498   59.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5028   33.9921   58.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0612   32.3212   58.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7166   32.9447   56.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5810   31.5080   56.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8655   32.5992   55.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4806   34.2402   56.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5730   32.9105   53.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5652   33.3404   50.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9241   34.1258   50.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2883   34.4841   52.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2945   34.0732   55.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-4909791298

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)CCCc4ccccc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.90132

> <delta_g>
-14.862

$$$$
MCULE-3181093167
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.5988   28.4829   54.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106   29.8843   55.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5402   30.2850   56.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6962   29.3581   57.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1923   29.4636   58.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1515   28.2793   59.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6094   27.3800   58.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3356   28.0253   57.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7697   27.6020   55.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8439   27.0168   52.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6710   27.7532   51.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4491   28.4099   52.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0214   28.0089   53.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0247   27.1420   53.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2148   24.6634   51.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8130   26.1284   51.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7071   30.7110   59.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7264   31.2621   58.2681 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6683   32.5757   57.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8254   33.3618   58.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7458   32.9326   56.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1645   33.2260   55.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0151   33.4504   54.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4367   33.2814   53.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1898   33.4780   52.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5240   33.8442   52.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2526   34.0348   51.0906 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.1147   34.0162   53.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3595   33.8191   54.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8840   30.6071   54.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8461   31.3318   56.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4688   26.5521   55.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3010   24.3492   52.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4509   24.0529   51.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1832   24.5280   51.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6590   26.4109   50.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8904   26.2492   52.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8864   31.4345   59.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1314   30.4959   60.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5083   30.6652   57.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3033   33.8126   57.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4206   32.0716   56.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3788   32.9909   53.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309   33.3442   51.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1732   34.3065   53.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8235   33.9542   55.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 28 45  1  0
 29 46  1  0
M  END
> <name>
MCULE-3181093167

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)COc4ccc(F)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.01788

> <delta_g>
-12.226

$$$$
MCULE-1152858783
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   24.2825   33.9163   51.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1782   34.0589   53.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7140   33.8569   54.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3776   33.5153   54.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6414   33.1920   55.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3895   32.9647   55.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2931   33.1001   53.8775 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4861   33.4040   53.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9787   33.6097   52.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8888   34.5001   48.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1228   34.0954   48.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0384   33.8169   50.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7420   34.0831   50.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0144   34.5122   49.5195 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0570   36.3589   47.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4922   34.9038   47.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2028   33.0185   56.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0956   32.7280   57.8491 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9354   31.4754   58.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8385   30.6444   58.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5188   31.1629   58.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0348   29.8856   58.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2282   28.6684   58.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8745   27.4541   58.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3271   27.4349   56.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   28.6313   56.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4842   29.8491   56.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2343   31.2858   55.9746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.2326   34.3322   52.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3825   33.9604   55.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2963   33.5192   51.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9389   36.7537   48.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8191   36.9453   46.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0981   36.4306   46.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6563   34.2687   46.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3681   34.7831   46.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9208   32.1852   56.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7315   33.9279   57.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4178   33.4702   58.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5012   31.0420   59.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8577   31.9905   58.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6641   28.6734   59.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0286   26.5117   58.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0492   26.4784   56.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6993   28.6172   55.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-1152858783

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)Cc4ccccc4Cl)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.91372

> <delta_g>
-13.662

$$$$
MCULE-4643604489
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   24.4096   34.0109   51.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2067   34.1433   52.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6542   33.8771   53.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3221   33.4788   54.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4984   33.1435   55.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2975   32.8470   54.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3184   32.9711   53.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5276   33.3473   52.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1132   33.6246   51.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0231   34.2701   48.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1714   35.2830   48.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4528   35.2952   49.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9376   34.2747   50.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9142   33.6270   49.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1078   34.9130   47.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0132   33.8727   47.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9033   33.1322   56.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8179   32.5885   57.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0241   32.0778   58.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1388   31.9586   59.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7400   31.6825   59.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7050   30.1893   59.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1310   29.4007   58.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9455   28.0161   58.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3937   27.2906   57.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0192   27.9419   56.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1953   29.3193   56.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7469   30.0468   57.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2581   34.4612   52.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2481   33.9730   54.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5087   33.5247   50.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4591   35.2469   48.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9469   34.4714   46.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7094   35.7734   46.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4927   33.7398   46.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4872   32.9371   47.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000   32.5076   56.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1311   34.1555   56.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8663   32.5834   56.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6568   32.2458   60.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9001   31.9124   58.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7294   29.8406   59.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0641   30.0342   60.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2366   27.4978   59.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2542   26.2035   57.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5849   27.3692   55.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8993   29.8337   55.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8809   31.1343   57.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
  9 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END
> <name>
MCULE-4643604489

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)CCc4ccccc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.65377

> <delta_g>
-13.492

$$$$
MCULE-5557214529
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   18.3944   28.1903   54.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8046   29.6004   54.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3774   30.0534   55.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5745   29.1736   57.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1257   29.3349   58.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0634   28.1898   58.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4850   27.2528   58.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1957   27.8402   56.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5939   27.3592   55.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6181   26.5463   52.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3044   27.3693   51.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0740   28.1047   52.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7841   27.6582   53.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8793   26.6907   53.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3080   24.2126   51.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6511   25.5507   51.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6846   30.6024   58.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4739   31.2271   57.7858 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4264   32.5917   57.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6384   33.3174   58.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4397   33.0879   56.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0039   33.0557   55.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9160   33.3489   54.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1590   33.7708   54.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1830   34.1083   53.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9685   34.0280   52.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7305   33.6051   51.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4819   33.5660   50.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7018   33.2805   52.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6413   30.2867   54.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6862   31.1058   56.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2883   26.3049   55.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5563   23.7069   52.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6153   23.5856   50.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2277   24.3772   50.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2043   25.9406   50.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8877   25.3862   52.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8652   31.2735   59.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3141   30.3984   59.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0810   30.6447   57.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6956   34.1287   56.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2908   32.3933   56.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3320   33.8375   55.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1587   34.4375   54.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7753   34.2980   51.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4112   33.3976   50.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7866   34.5231   50.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0657   32.7486   50.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7191   32.9698   52.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-5557214529

> <smiles>
CCc1noc(-c2ccn3c(CNC(=O)COc4cccc(C)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.71141

> <delta_g>
-13.93

$$$$
MCULE-9357191123
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   18.4214   28.1813   54.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8524   29.5853   54.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   30.0349   56.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5904   29.1567   57.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1226   29.3178   58.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0726   28.1660   58.9931 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4948   27.2324   58.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2074   27.8248   57.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6068   27.3490   55.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6362   26.5558   52.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3336   27.3712   51.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1085   28.0983   52.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8099   27.6551   53.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8969   26.6953   53.5405 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6514   25.5772   51.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7320   23.5688   50.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2833   24.2094   51.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6731   30.5866   58.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5946   31.1376   57.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4864   32.4412   57.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6686   33.2294   57.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3932   32.8550   56.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7715   33.0137   56.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5823   33.4046   55.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0277   33.6439   54.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6452   33.5049   54.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8327   33.1153   55.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9023   34.0826   53.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2698   33.7660   51.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7114   30.2696   54.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7381   31.0836   56.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2907   26.2979   55.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2367   25.9599   50.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8646   25.4504   52.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0367   22.7609   50.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1995   24.3269   49.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5610   23.1552   49.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0716   23.5514   52.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3668   24.3489   51.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8543   31.2990   59.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1963   30.3976   59.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3469   30.5429   57.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2171   32.8307   57.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6650   33.5253   55.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1963   33.7038   53.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7474   33.0126   54.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0641   35.1683   53.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8541   33.5353   53.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2963   33.2787   51.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1258   34.6983   51.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9298   33.0920   51.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 28  1  0
 28 29  1  0
 25 26  1  0
 26 27  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-9357191123

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)c4ccc(CC)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.82238

> <delta_g>
-14.469

$$$$
MCULE-3444965949
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.8968   33.7611   52.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4806   33.6030   52.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1367   33.4418   54.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1361   33.4269   55.0299 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0875   33.2825   56.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3160   33.3300   56.8836 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1878   33.5120   55.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4811   33.5696   54.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8448   33.7409   53.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4807   34.2713   48.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7500   34.0574   49.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6658   33.8362   50.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3344   33.9384   51.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5840   34.2112   49.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0709   34.5546   47.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6479   35.2582   47.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0822   35.7156   47.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8279   33.0953   57.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4276   31.7097   57.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2632   31.2904   57.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5572   32.0699   58.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8941   29.8589   57.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3201   29.3492   56.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0760   30.1418   55.3432 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9720   28.0014   56.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1946   27.1340   57.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7658   27.6240   58.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1102   28.9745   58.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6724   29.3798   59.7727 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7023   33.6169   51.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0810   33.3234   54.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9044   33.8580   53.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6000   33.6512   47.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9779   34.8423   46.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1544   35.1008   48.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1037   36.0274   46.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6494   34.3160   46.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3868   36.3479   46.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1034   36.2647   48.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9860   33.3919   58.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0385   33.7177   56.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0206   31.0263   56.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221   27.6252   55.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9219   26.0715   57.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9462   26.9464   59.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-3444965949

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)c4c(F)cccc4F)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.72285

> <delta_g>
-15.901

$$$$
MCULE-7243942567
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.6431   28.6898   54.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0377   30.0888   55.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5605   30.4555   56.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7255   29.4975   57.2982 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2204   29.5685   58.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1850   28.3672   59.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6530   27.4903   58.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3777   28.1664   57.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8204   27.7790   55.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9726   27.2389   52.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7068   28.1110   51.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4329   28.7687   52.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0741   28.2300   53.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1689   27.2759   53.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0212   26.2989   51.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0425   23.8056   50.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999   24.8783   52.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7219   30.8029   59.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9551   31.1942   58.5892 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1822   32.4817   58.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3879   33.3987   58.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4901   32.6791   57.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2939   32.9874   55.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0139   32.9222   55.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   33.2090   54.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9135   33.5609   53.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1811   33.6210   53.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2287   33.9577   53.0342 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3821   33.3380   55.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9043   30.8366   54.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8543   31.5004   56.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5306   26.7309   55.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2417   26.2608   50.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0070   26.6733   51.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9894   22.8134   51.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1515   23.9622   50.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9452   23.8662   50.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2561   24.7271   52.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0700   24.7801   52.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9777   31.6060   59.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8982   30.6192   60.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6880   30.4852   58.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0353   33.5142   57.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0516   31.7355   57.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1515   32.6426   56.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8173   33.1569   53.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7707   33.7893   52.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3938   33.3896   55.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-7243942567

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)Cc4cccc(F)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-11.10622

> <delta_g>
-14.266

$$$$
MCULE-2101754271
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   18.1611   28.1041   54.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4145   29.5447   54.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0022   30.2477   55.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3638   29.5981   56.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9642   30.0411   57.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0781   29.0323   58.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5635   27.9072   57.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1384   28.2460   56.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5215   27.5009   55.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4612   25.8255   52.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9511   26.6046   51.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6605   27.5721   51.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5413   27.2913   53.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8012   26.2070   53.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6182   24.6363   51.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3919   23.6744   49.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2090   23.7079   50.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3810   31.4408   57.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0120   31.9512   56.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0263   32.8756   56.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3720   33.4587   57.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6871   33.1621   55.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0746   33.3475   55.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7642   33.6523   54.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0741   33.7792   52.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8174   34.0808   51.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6893   33.5549   52.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9790   33.2298   54.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5013   32.9691   53.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1219   30.0476   53.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1949   31.3236   55.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3351   26.4253   55.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6324   24.9802   51.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5521   24.0603   52.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211   23.6305   49.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5954   24.5816   49.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6689   22.7869   49.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2556   22.6890   51.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   24.0946   50.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5003   32.0522   57.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832   31.4785   58.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6919   31.6120   55.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6217   33.2525   56.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8548   33.7934   54.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8112   34.4841   51.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9305   33.1574   51.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2552   34.8219   51.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1490   33.6351   51.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0757   32.8940   55.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0175   33.7958   53.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3296   32.0268   53.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-2101754271

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)c4ccc(C)cc4C)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.61033

> <delta_g>
-14.816

$$$$
MCULE-6487358468
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   23.8208   33.7472   52.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4120   33.6092   52.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0912   33.4566   54.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1068   33.4290   55.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0930   33.2912   56.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3336   33.3190   56.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1815   33.4842   55.8423 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4479   33.5498   54.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7879   33.7138   53.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2328   34.1571   48.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5313   34.1535   49.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5309   33.9955   50.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2129   33.9151   51.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3923   34.0145   50.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357   34.2990   47.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0599   36.1354   47.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2545   34.6742   47.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8707   33.1319   57.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4586   31.7464   57.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2937   31.3090   57.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5705   32.0503   58.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9099   29.8847   57.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3597   29.5156   56.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9899   28.1934   56.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4654   27.8496   54.9772 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1557   27.2215   57.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7014   27.5789   58.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0740   28.9036   58.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5963   29.2049   59.8037 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6181   33.6312   52.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0394   33.3549   54.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8435   33.8142   53.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8755   33.3433   47.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3049   35.1067   47.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9795   36.7391   48.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9200   36.4808   46.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1394   36.2436   46.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8112   34.4954   48.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7645   34.0554   46.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0847   33.4229   58.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0681   33.7730   56.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0596   31.0636   56.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2207   30.2695   55.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8588   26.1803   56.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8380   26.8203   59.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-6487358468

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)c4cc(F)ccc4F)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.65213

> <delta_g>
-12.927

$$$$
MCULE-7592822804
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   18.4511   28.2570   54.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9094   29.6467   54.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4554   30.0470   56.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5836   29.1311   57.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0880   29.2394   58.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0009   28.0680   58.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243   27.1744   58.1241 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1750   27.8101   57.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5935   27.3869   55.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6953   26.7543   52.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4241   27.5841   51.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1914   28.2655   52.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8572   27.7835   53.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9294   26.8423   53.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7051   25.8129   51.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8185   23.5811   50.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1746   24.3610   51.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6515   30.4774   58.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5862   31.0545   58.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370   32.3460   57.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5721   33.1054   58.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3609   32.7858   56.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7355   32.9560   56.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5657   33.3744   55.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0326   33.6241   54.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9033   34.1016   53.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6562   33.4765   54.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1195   33.7381   53.0132 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8206   33.0623   55.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8042   30.3610   54.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7964   31.0851   56.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   26.3459   55.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5452   26.0697   50.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7733   25.9045   52.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3769   22.6139   50.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0935   24.1556   49.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7275   23.4095   49.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6938   23.8828   52.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2692   24.3586   51.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8412   31.1929   59.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1658   30.2433   59.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   30.4886   57.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1626   32.7601   57.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6432   33.5078   55.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7973   34.5919   53.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2077   33.2442   52.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3440   34.8192   52.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7400   32.9528   55.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 15  1  0
 15 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 22  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-7592822804

> <smiles>
CCCc1noc(-c2ccn3c(CNC(=O)c4ccc(C)c(F)c4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.81393

> <delta_g>
-13.169

$$$$
MCULE-3524969508
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   20.0972   29.2500   58.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0661   28.0798   58.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4966   27.1610   58.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1947   27.7803   56.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5973   27.3333   55.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3985   28.1952   54.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8087   29.6028   54.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3716   30.0254   56.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5595   29.1141   57.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7915   27.6978   53.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8710   26.7472   53.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178   26.6332   52.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3289   27.4602   51.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1024   28.1632   52.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246   25.6590   51.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2285   24.2631   51.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0176   26.1399   50.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6327   30.5256   58.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3441   32.3293   57.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   33.0335   57.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5660   31.0855   57.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0224   33.6496   54.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5224   33.3655   55.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6675   32.9355   56.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2986   32.7820   56.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7927   33.0862   55.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6490   33.5150   54.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3881   33.8294   51.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9442   34.1304   53.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2946   26.2809   55.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6534   30.3110   54.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6788   31.0751   56.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8137   25.5925   52.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4168   23.8280   52.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5272   23.6221   50.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   24.3353   50.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711   26.8106   50.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7803   26.6815   49.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6648   25.2735   49.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1464   30.3371   59.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8059   31.2323   59.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4033   30.5504   57.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5973   33.4818   55.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0711   32.7176   57.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7151   32.9871   54.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2420   33.7484   53.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4245   33.3078   51.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2413   34.7712   51.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0963   33.1915   51.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9172   33.6290   53.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0479   35.2212   53.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 19  1  0
 19 20  2  0
 19 21  1  0
 21 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-3524969508

> <smiles>
CCc1ccc(C(=O)NCc2nnc3cc(-c4nc(C(C)C)no4)ccn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.7454

> <delta_g>
-13.352

$$$$
MCULE-7689539136
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   24.0576   33.7227   52.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9145   33.7856   53.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3871   33.5939   54.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0242   33.3387   54.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2147   33.1048   56.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9709   32.9320   55.6582 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9477   33.0370   54.2884 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1742   33.2780   53.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7328   33.4763   52.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7965   34.2821   49.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0449   34.0321   49.4311 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8985   33.7891   50.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5556   33.9134   51.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8560   34.2193   50.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6710   34.9680   46.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4384   34.6050   47.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3885   35.7143   47.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6770   33.0684   57.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2504   31.8216   58.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1143   31.7231   58.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4151   32.6953   59.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7451   30.3131   59.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1045   29.4863   58.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9198   28.1047   58.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3208   27.3485   57.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9101   27.9703   56.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3353   27.2423   55.1918 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0879   29.3357   55.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6862   30.0950   56.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9900   33.9902   53.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0252   33.6382   55.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0839   33.4293   51.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5060   35.2139   47.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9505   34.1140   46.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4430   35.8371   46.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9990   33.6927   47.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0994   36.0198   48.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8078   36.5778   46.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5032   35.3431   46.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7744   33.1376   57.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2506   33.9152   58.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8180   30.9767   57.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6611   29.8009   59.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0011   30.4099   60.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2485   27.6162   59.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1746   26.2664   57.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7591   29.8149   55.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8310   31.1760   56.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 14  2  0
 14 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END
> <name>
MCULE-7689539136

> <smiles>
CC(C)c1noc(-c2ccn3c(CNC(=O)Cc4ccc(F)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.94229

> <delta_g>
-15.732

$$$$
MCULE-7107516598
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   20.1152   29.2525   58.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0645   28.0872   58.9878 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4794   27.1740   58.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   27.7919   57.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5821   27.3476   55.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3973   28.2032   54.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8354   29.6020   54.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4052   30.0227   56.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5774   29.1205   57.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7775   27.6873   53.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8379   26.7562   53.5101 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6024   26.6380   52.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3409   27.4440   51.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1160   28.1369   52.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6018   25.6869   51.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2108   24.2995   51.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0121   26.2145   50.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6747   30.5062   58.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4778   32.3723   57.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6497   33.1510   57.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5991   31.0694   57.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8749   34.0437   53.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0167   33.6339   54.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5731   33.3873   55.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7606   32.9806   56.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3836   32.8016   56.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8240   33.0505   55.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6420   33.4536   54.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0900   33.6711   52.9306 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2599   26.3001   55.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6961   30.3052   54.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7314   31.0677   56.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7859   25.5968   52.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4137   23.8373   52.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5060   23.6707   50.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1508   24.3927   50.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2093   26.9328   50.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003   26.7145   49.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026   25.3758   49.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2037   30.2887   59.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8638   31.2209   59.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3619   30.4847   57.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8082   34.4893   53.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1103   33.1608   52.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3362   34.7818   52.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6548   33.5139   55.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2036   32.8008   57.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7422   32.9282   55.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 19  1  0
 19 20  2  0
 19 21  1  0
 21 18  1  0
 18  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 23  1  0
  9  1  1  0
  9  4  1  0
 14 10  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-7107516598

> <smiles>
Cc1ccc(C(=O)NCc2nnc3cc(-c4nc(C(C)C)no4)ccn23)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.70367

> <delta_g>
-17.635

$$$$
MCULE-7569747567
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.6086   32.5038   58.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5242   31.1004   58.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8684   30.6049   60.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6060   29.2527   60.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1049   28.9562   58.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6461   27.7524   58.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757   27.7602   57.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1718   29.0653   56.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5657   30.1993   56.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0301   30.0940   58.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6537   29.0401   54.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3529   27.8396   54.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8759   27.8612   52.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7063   29.0759   52.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0206   30.2724   52.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4982   30.2558   54.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1227   32.8568   56.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2336   32.6615   55.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9272   32.7469   57.8796 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5379   33.2340   56.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9715   33.8945   51.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0350   34.1502   52.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8897   33.9387   54.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6799   33.4695   54.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6159   33.2141   53.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7649   33.4264   52.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9792   34.0574   50.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1340   32.2548   48.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9142   33.2761   49.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4281   33.1816   59.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8507   32.6838   57.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6736   26.8173   58.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8046   26.8392   56.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4922   26.8797   54.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6336   26.9179   52.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3242   29.0898   51.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8923   31.2296   52.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7533   31.2005   54.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7301   32.8388   58.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2156   32.4189   56.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7889   34.1743   56.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9908   34.5192   52.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7348   34.1431   54.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6587   32.8449   54.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9214   33.2223   51.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6105   31.5695   49.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3994   32.7727   48.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268   31.6822   48.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6005   32.7619   50.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069   33.9196   49.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 27  1  0
 27 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 10  2  1  0
 10  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-7569747567

> <smiles>
CCOc1ccc(CC(=O)NCc2nnc3ccc(-c4ccccc4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.68831

> <delta_g>
-11.576

$$$$
MCULE-9670905663
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.4119   31.1361   58.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8431   30.6338   60.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6717   29.2676   59.9817 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1487   28.9680   58.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7556   27.7500   58.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2488   27.7567   56.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1358   29.0763   56.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4650   30.2217   56.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9686   30.1175   58.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5828   29.0504   54.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3120   27.8486   54.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8005   27.8703   52.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5665   29.0868   52.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8507   30.2853   52.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3624   30.2687   54.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3952   32.5520   58.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5623   32.6950   56.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6672   32.5958   56.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3870   32.6093   57.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3897   32.8605   54.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8811   33.6655   52.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9988   34.0522   52.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9479   34.0607   54.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7819   33.6835   54.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6523   33.2910   54.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7146   33.2873   52.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0223   33.6322   49.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7969   33.6118   50.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8632   26.8049   58.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9263   26.8246   56.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5021   26.8875   54.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5819   26.9257   52.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1573   29.1006   51.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6717   31.2442   52.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5934   31.2154   54.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2902   33.0638   58.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4961   33.0478   58.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4896   32.5856   56.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6139   33.6193   54.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1114   31.8762   54.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9223   34.3511   52.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8326   34.3667   54.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7500   33.6945   55.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8312   32.9818   52.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8639   33.6462   50.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0905   32.7351   49.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0606   34.5311   49.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  8  9  1  0
 25 26  2  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-9670905663

> <smiles>
COc1cccc(CC(=O)NCc2nnc3ccc(-c4ccccc4)nn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.96473

> <delta_g>
-12.069

$$$$
MCULE-7201746575
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4044   31.1256   58.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8143   30.6399   59.9799 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276   29.2753   59.9590 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1167   28.9601   58.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7179   27.7361   58.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2276   27.7262   56.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1385   29.0342   56.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4733   30.1853   56.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9593   30.0979   58.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6033   28.9893   54.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2213   27.7864   54.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7314   27.7889   52.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6295   28.9863   52.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0245   30.1840   52.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5154   30.1864   54.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4119   32.5338   58.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6814   32.7372   56.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5734   32.7207   56.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4059   32.5626   56.9189 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3820   32.8551   54.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6390   33.2907   54.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7974   33.6166   54.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9634   34.0065   54.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9818   34.0752   52.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8354   33.7531   51.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8542   33.8185   50.6123 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6692   33.3624   52.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8078   26.7999   58.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9012   26.7891   56.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   26.8396   54.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4254   26.8442   52.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2371   28.9857   51.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9494   31.1271   52.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8343   31.1314   54.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   33.0375   58.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5221   33.0531   58.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5146   32.4633   56.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0690   31.8807   54.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6197   33.6299   54.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7876   33.5647   55.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8664   34.2591   54.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8969   34.3821   52.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7716   33.1100   52.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 18 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  8  9  1  0
 27 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-7201746575

> <smiles>
O=C(Cc1cccc(F)c1)NCc1nnc2ccc(-c3ccccc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.96715

> <delta_g>
-11.815

$$$$
MCULE-6156606659
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   20.4177   31.2983   58.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8283   30.7823   60.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6923   29.4134   60.0317 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2019   29.1269   58.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8718   27.9113   58.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3751   27.9341   56.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1901   29.2699   56.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5098   30.4090   56.8625 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0076   30.2877   58.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6224   29.2642   54.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2098   30.4806   54.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6689   30.5152   53.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283   29.3353   52.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9204   28.1188   52.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4630   28.0793   54.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3698   32.7217   58.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0068   33.1608   57.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1499   33.0644   56.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8258   32.8561   57.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5370   33.1745   55.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8619   33.5217   55.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2640   33.6351   53.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5308   33.9673   53.5621 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3733   33.4096   52.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0551   33.0637   53.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6453   32.9482   54.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3678   32.6122   54.6475 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0199   26.9550   58.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118   27.0034   56.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3124   31.4117   54.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3537   31.4735   52.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1077   29.3638   51.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8022   27.1882   52.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7650   27.1175   54.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0204   33.3112   59.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3357   33.0885   58.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1430   32.7942   56.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5819   33.7040   55.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7063   33.5034   51.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3400   32.8823   52.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  8  9  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  9  1  1  0
 26 20  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 21 38  1  0
 24 39  1  0
 25 40  1  0
M  END
> <name>
MCULE-6156606659

> <smiles>
O=C(NCc1nnc2ccc(-c3ccccc3)nn12)c1cc(F)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.78429

> <delta_g>
-13.823

$$$$
MCULE-8608052946
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4284   31.0915   58.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8539   30.5714   60.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6688   29.2078   59.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1433   28.9275   58.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7389   27.7208   58.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2325   27.7481   56.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1318   29.0774   56.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4716   30.2132   56.8273 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9743   30.0877   58.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5786   29.0739   54.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3409   27.8835   54.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8281   27.9260   52.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5598   29.1523   52.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8107   30.3403   52.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3238   30.3029   54.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4281   32.5130   58.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5976   32.6023   56.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4593   32.6789   56.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3313   32.5868   57.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1808   32.8765   54.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4283   33.1986   54.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5769   33.6825   54.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7290   33.9671   53.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7335   33.7691   52.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8408   34.0433   51.8448 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6070   33.2905   51.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4536   33.0046   52.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375   26.7678   58.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9015   26.8253   56.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5580   26.9149   54.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6355   26.9900   52.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1498   29.1822   51.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6043   31.3072   52.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5288   31.2416   54.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3605   32.9931   58.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5722   33.0316   58.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4042   32.5701   56.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7391   31.9527   54.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4944   33.7304   54.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5690   33.8380   55.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6286   34.3461   54.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6243   33.1380   50.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5591   32.6251   52.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 18 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  8  9  1  0
 27 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-8608052946

> <smiles>
O=C(Cc1ccc(F)cc1)NCc1nnc2ccc(-c3ccccc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.98441

> <delta_g>
-14.688

$$$$
MCULE-7420427066
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.3775   31.3597   59.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7441   30.8723   60.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6513   29.4991   60.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2215   29.1825   58.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8963   27.9540   58.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4152   27.9505   57.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2703   29.2697   56.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5817   30.4161   56.9637 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0414   30.3268   58.2399 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   29.2537   55.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4625   28.0642   54.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9207   28.1062   53.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6213   29.3313   52.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8700   30.5191   53.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4116   30.4822   54.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2563   32.7880   58.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0700   32.9950   58.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4707   32.9576   57.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0947   33.0081   57.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1943   32.8317   56.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4000   33.1589   55.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1017   33.3717   54.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5736   33.2022   52.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3739   33.4503   51.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6867   33.8752   51.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4559   34.0959   50.7000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2139   34.0684   53.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4141   33.8242   54.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0355   27.0090   58.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1362   27.0109   56.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7033   27.0963   54.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299   27.1702   52.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1886   29.3600   51.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6396   31.4854   52.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6141   31.4213   54.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5934   33.4243   59.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2097   33.0411   58.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   33.2046   56.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0646   33.5042   56.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4674   31.7716   56.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5315   32.8746   52.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9676   33.3102   50.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519   34.4106   53.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8178   33.9884   55.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 18 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
 28 44  1  0
M  END
> <name>
MCULE-7420427066

> <smiles>
O=C(COc1ccc(F)cc1)NCc1nnc2ccc(-c3ccccc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.82346

> <delta_g>
-13.396

$$$$
MCULE-2723593254
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   20.4550   32.6348   58.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4249   31.2195   59.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7639   30.7147   60.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722   29.3516   60.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1193   29.0575   58.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7626   27.8426   58.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3182   27.8572   57.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2181   29.1838   56.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5649   30.3208   56.9081 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0054   30.2080   58.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7066   29.1697   54.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5805   30.3437   54.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1033   30.2843   52.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7598   29.0566   52.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8997   27.8836   53.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3768   27.9379   54.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7089   32.7765   57.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2506   32.7038   58.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3459   32.7704   57.4606 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4600   32.8878   56.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5294   33.2483   55.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3936   33.2789   51.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6841   33.8071   51.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2779   34.1486   52.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5866   33.9637   53.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2936   33.4302   53.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7057   33.0954   52.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9951   31.6732   50.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6973   32.9078   50.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8142   33.2635   59.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4425   32.9546   58.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8477   26.8934   58.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0361   26.9264   56.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8572   31.3126   54.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9983   31.2079   52.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3781   29.0140   51.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6342   26.9152   52.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4942   27.0103   54.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9494   32.8643   56.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9417   31.9232   56.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2084   33.6877   56.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0066   34.1856   55.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8126   32.4251   55.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2354   33.9551   50.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2958   34.5654   52.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0599   34.2384   54.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6866   32.6816   52.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8362   31.3939   51.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0222   31.7793   49.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5836   30.8912   49.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 21  1  0
 21 20  1  0
 20 17  1  0
 17 18  2  0
 17 19  1  0
 19  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
 26 27  2  0
 27 22  1  0
 10  2  1  0
 10  5  1  0
 16 11  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END
> <name>
MCULE-2723593254

> <smiles>
COc1cccc(CCC(=O)NCc2nnc3ccc(-c4ccccc4)nn23)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.7241

> <delta_g>
-12.343

$$$$
MCULE-6262110632
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4502   31.1146   58.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8913   30.6094   59.9939 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7066   29.2449   59.9536 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1658   28.9494   58.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7543   27.7349   58.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2317   27.7461   56.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1209   29.0664   56.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4668   30.2091   56.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9863   30.1001   58.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5495   29.0452   54.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3209   27.8466   54.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7904   27.8726   52.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4954   29.0907   52.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7371   30.2868   52.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2678   30.2659   54.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4433   32.5307   58.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   32.6468   56.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5981   32.6951   56.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4291   32.5850   56.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4037   32.8664   54.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6643   33.3042   54.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8126   33.6432   54.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9803   34.0344   54.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0122   34.0916   52.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8748   33.7565   52.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9144   33.8257   50.2939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7052   33.3640   52.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8606   26.7889   58.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8950   26.8168   56.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5591   26.8846   54.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6050   26.9302   52.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0716   29.1075   51.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5097   31.2472   52.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4655   31.2111   54.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3442   33.0353   58.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5513   33.0356   58.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5304   32.5405   56.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0785   31.9053   54.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6495   33.6532   54.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7934   33.6007   55.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8764   34.2979   54.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9316   34.4000   52.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8127   33.1007   52.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 18 19  1  0
 19 16  1  0
 16  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  8  9  1  0
 27 21  1  0
  9  1  1  0
  9  4  1  0
 15 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 27 43  1  0
M  END
> <name>
MCULE-6262110632

> <smiles>
O=C(Cc1cccc(Cl)c1)NCc1nnc2ccc(-c3ccccc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-11.07022

> <delta_g>
-15.394

$$$$
MCULE-1356640824
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4392   31.1316   58.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8306   30.6381   60.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6273   29.2761   59.9935 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1227   28.9702   58.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7351   27.7497   58.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2442   27.7502   56.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1284   29.0679   56.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5006   30.2097   56.7850 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852   30.1120   58.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5674   29.0410   54.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3118   27.8385   54.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7757   27.8593   52.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4871   29.0770   52.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8285   29.0961   50.7312 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.7226   30.2770   52.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2575   30.2594   54.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4693   32.5404   58.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7339   32.7938   56.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6281   32.7478   56.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4625   32.5760   56.9600 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4359   32.8802   54.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6966   33.3072   54.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8381   33.6650   54.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0084   34.0659   54.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0497   34.1119   52.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9211   33.7573   52.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9612   33.8002   50.6711 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7492   33.3575   52.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8341   26.8075   58.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9365   26.8147   56.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5328   26.8779   54.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5819   26.9154   52.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884   31.2349   52.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4362   31.2057   54.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3809   33.0279   58.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5875   33.0718   58.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5720   32.4712   56.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1174   31.9070   54.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6767   33.6575   54.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8107   33.6293   55.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8961   34.3449   54.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9680   34.4263   52.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8660   33.0816   52.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-1356640824

> <smiles>
O=C(Cc1cccc(F)c1)NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-11.09054

> <delta_g>
-13.57

$$$$
MCULE-1049708903
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4316   31.1197   58.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8147   30.6381   60.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268   29.2737   60.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1398   28.9547   58.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7730   27.7262   58.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2974   27.7131   57.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1752   29.0249   56.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5284   30.1740   56.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9986   30.0900   58.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6314   28.9827   54.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2835   27.7769   54.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7674   27.7842   53.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5908   28.9929   52.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9561   28.9954   50.7560 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.9186   30.1977   52.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4337   30.1936   54.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4527   32.5259   58.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6166   32.8683   56.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4866   32.7758   56.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3689   32.5524   57.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2084   32.8947   54.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4499   33.2137   53.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4385   33.0945   52.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5859   33.3773   51.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7435   33.7781   52.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8451   34.0491   51.7638 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7757   33.9013   53.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6294   33.6195   54.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8757   26.7888   58.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0064   26.7710   56.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4163   26.8241   54.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5010   26.8369   52.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7725   31.1489   52.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6852   31.1446   54.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3883   33.0054   58.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5992   33.0698   58.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4592   32.4018   56.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943   31.9408   54.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4985   33.7230   54.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5197   32.7764   52.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5742   33.2836   50.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6995   34.2191   54.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6504   33.7158   55.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-1049708903

> <smiles>
O=C(Cc1ccc(F)cc1)NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-11.14088

> <delta_g>
-13.014

$$$$
MCULE-3218969370
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.3982   31.2115   59.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7679   30.7289   60.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6071   29.3615   60.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1422   29.0427   58.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8046   27.8124   58.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3402   27.8014   57.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1980   29.1171   56.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5257   30.2681   56.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9892   30.1812   58.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6648   29.0778   55.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3462   27.8324   54.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8516   27.7518   53.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6849   28.9143   52.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768   28.8177   50.7920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.0148   30.1562   52.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5094   30.2401   54.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3908   32.6226   58.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1679   32.6429   58.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6755   32.7568   57.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3124   32.7732   57.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4821   32.8970   56.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6301   33.0470   55.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2226   33.3361   54.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6412   33.1991   52.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3676   33.5341   51.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747   34.0063   51.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2590   34.1448   53.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5333   33.8103   54.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9207   26.8721   58.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0723   26.8582   56.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4862   26.9147   55.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5949   26.7740   52.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8862   31.0695   52.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7764   31.2189   54.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7019   33.2729   59.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3773   32.9057   58.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9435   32.8947   56.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1326   33.7807   56.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0805   31.9842   56.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6101   32.8271   52.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9053   33.4244   50.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2429   34.2688   50.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2902   34.5170   53.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9980   33.9211   55.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 28 23  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
 27 43  1  0
 28 44  1  0
M  END
> <name>
MCULE-3218969370

> <smiles>
O=C(COc1ccccc1)NCc1nnc2ccc(-c3ccc(Cl)cc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.62517

> <delta_g>
-15.726

$$$$
MCULE-6378078371
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4026   31.0229   58.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6957   30.5953   59.9356 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4580   29.2393   59.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224   28.8728   58.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6138   27.6325   58.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2076   27.5664   56.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2186   28.8318   56.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   29.9977   56.6516 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9672   29.9676   57.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7732   28.7270   54.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9817   27.6607   54.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5955   27.5977   52.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0071   28.5898   52.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6346   28.5237   50.8068 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8049   29.6437   52.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1941   29.7111   53.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4856   32.4028   58.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1649   32.7907   55.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0470   32.8658   56.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8224   32.6386   57.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4838   33.2158   56.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6882   33.4517   54.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6714   33.1569   53.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8729   33.3667   52.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0902   33.8713   51.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3363   34.1286   50.1178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.1092   34.1681   52.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9090   33.9584   54.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6279   26.7290   58.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8771   26.6152   56.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6652   26.8748   55.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9686   26.7668   52.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1275   30.4191   51.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8325   30.5380   54.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2607   33.1190   58.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7577   32.5327   57.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6169   32.6362   58.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7624   34.1298   56.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1135   32.3626   56.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7101   32.7583   53.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0721   33.1340   51.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0684   34.5663   52.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7141   34.1921   54.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-6378078371

> <smiles>
O=C(Cc1ccc(Cl)cc1)NCc1nnc2ccc(-c3ccc(F)cc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.89313

> <delta_g>
-12.697

$$$$
MCULE-9142840152
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.3368   31.0344   58.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7043   30.5845   59.9060 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5286   29.2185   59.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0666   28.8665   58.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6994   27.6237   58.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2584   27.5744   56.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881   28.8607   56.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4943   30.0286   56.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9309   29.9812   57.9371 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7084   28.7750   54.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0175   27.6218   54.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5457   27.5072   53.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7562   28.5475   52.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3029   28.4391   50.8804 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   29.7038   52.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8991   29.8234   53.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3509   32.4295   58.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5712   33.1388   56.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5268   32.8343   56.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4001   32.4208   56.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3738   32.8852   54.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6467   33.2949   53.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7938   33.6125   54.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9756   33.9968   54.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0229   34.0659   52.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8890   33.7505   51.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9349   33.8153   50.5434 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.7058   33.3677   52.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7737   26.7047   58.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9580   26.6217   56.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8471   26.8057   55.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0114   26.6002   52.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5782   30.5209   51.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4218   30.7387   54.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2351   32.9508   58.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4424   32.9504   58.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5802   32.1006   56.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0808   31.8873   54.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6084   33.6403   54.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7617   33.5582   55.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8675   34.2445   54.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9502   34.3676   52.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8186   33.1227   51.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-9142840152

> <smiles>
O=C(Cc1cccc(F)c1)NCc1nnc2ccc(-c3ccc(F)cc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.94879

> <delta_g>
-15.021

$$$$
MCULE-7218656819
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.4353   31.3437   59.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8330   30.8571   60.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6860   29.4883   60.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2078   29.1718   58.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772   27.9413   58.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4008   27.9322   57.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2388   29.2498   56.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5584   30.4014   56.9122 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0322   30.3132   58.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6946   29.2117   55.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4134   28.0024   54.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8954   28.0142   53.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525   29.2277   52.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1556   29.2326   51.1777 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9107   30.4339   53.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4279   30.4277   54.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4123   32.7570   58.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1935   33.0098   56.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0643   33.0722   57.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8635   32.8313   57.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2961   33.4541   52.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9911   33.0822   53.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6166   32.9324   54.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5448   33.1607   55.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8549   33.5169   55.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2152   33.6640   53.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4782   34.0167   53.5090 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9172   32.4757   50.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7771   33.6328   51.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0085   26.9993   58.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1373   26.9890   56.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6004   27.0456   54.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6807   27.0676   52.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7091   31.3866   52.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6269   31.3789   54.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0795   33.3528   59.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3892   33.1536   58.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1797   32.7494   56.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2539   32.9060   52.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5879   32.6338   54.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5981   33.6803   55.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0247   31.5880   51.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0260   32.3638   50.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8093   32.5797   50.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  2  0
 18 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 30  1  0
  6 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
 28 42  1  0
 28 43  1  0
 28 44  1  0
M  END
> <name>
MCULE-7218656819

> <smiles>
COc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(F)cc4)nn23)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.85136

> <delta_g>
-16.653

$$$$
MCULE-7782509615
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4183   31.0887   58.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8173   30.5718   60.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6358   29.2079   60.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1278   28.9252   58.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7294   27.7176   58.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2323   27.7429   56.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1347   29.0717   56.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4710   30.2080   56.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9685   30.0841   58.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5892   29.0693   54.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3410   27.8771   54.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8387   27.9223   52.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5962   29.1516   52.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1156   29.1884   51.0463 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8525   30.3410   52.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3550   30.3017   54.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4085   32.5111   58.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5108   33.2090   56.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4292   32.8950   56.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3236   32.5893   57.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2009   32.8169   54.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4414   33.1514   54.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6219   33.5438   54.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7605   33.8622   53.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7195   33.7886   52.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8137   34.0949   51.8277 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5605   33.4030   51.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4204   33.0844   52.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8252   26.7652   58.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9067   26.8192   56.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5415   26.9077   54.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6359   26.9893   52.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6609   31.3065   52.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5679   31.2394   54.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3335   32.9986   58.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5434   33.0199   58.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4221   32.4134   56.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8839   31.7950   54.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4293   33.5568   54.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6500   33.6007   55.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6851   34.1697   54.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5417   33.3492   50.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5000   32.7790   52.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-7782509615

> <smiles>
O=C(Cc1ccc(F)cc1)NCc1nnc2ccc(-c3ccc(F)cc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.9775

> <delta_g>
-11.679

$$$$
MCULE-3424613018
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.4836   31.0718   58.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8697   30.5363   60.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6436   29.1794   59.9376 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1224   28.9195   58.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6825   27.7286   58.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1820   27.7766   56.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1253   29.1114   56.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5008   30.2333   56.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9984   30.0866   58.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5749   29.1342   54.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2513   30.3349   54.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7288   30.3086   52.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5241   29.0891   52.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0227   29.0704   51.0189 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8248   27.8908   52.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464   27.9113   54.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5183   32.4958   58.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6625   33.2102   56.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5962   32.8936   56.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   32.5825   57.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4089   32.8261   54.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6430   33.2476   54.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8344   33.5453   54.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9692   33.9483   53.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9253   34.0571   52.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7451   33.7624   51.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6903   33.8984   50.2137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.6077   33.3600   52.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7490   26.7708   58.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8246   26.8667   56.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   31.2963   54.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4804   31.2486   52.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6532   26.9330   52.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5789   26.9662   54.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4461   32.9592   58.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6548   33.0234   58.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5824   32.4088   56.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1610   31.7910   54.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6006   33.5232   54.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8753   33.4607   55.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8991   34.1803   54.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8188   34.3743   52.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6806   33.1302   52.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 19 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 28 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 29  1  0
  6 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-3424613018

> <smiles>
O=C(Cc1cccc(Cl)c1)NCc1nnc2ccc(-c3ccc(F)cc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-11.03557

> <delta_g>
-11.097

$$$$
MCULE-2786946285
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.2284   29.2261   56.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4246   27.8997   57.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8998   27.8963   58.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1987   29.1227   58.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6619   29.4280   60.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7749   30.7995   60.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3801   31.2981   59.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9994   30.2736   58.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5202   30.3750   56.9188 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1027   29.2558   50.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6279   29.2357   52.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9106   28.0201   53.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4267   27.9992   54.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6842   29.1994   54.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3996   30.4163   54.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8848   30.4335   53.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3173   32.7171   58.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8190   32.8469   57.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1455   33.1185   57.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9419   33.3040   57.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5796   33.1782   55.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9211   33.3085   55.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8885   33.3835   56.1536 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3073   33.3726   53.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3457   33.3081   52.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0029   33.1785   53.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6278   33.1151   54.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3216   32.9713   54.8384 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1863   26.9600   56.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0546   26.9473   58.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0037   29.2979   50.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4941   30.1396   50.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4254   28.3447   50.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7251   27.0733   52.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6306   27.0381   54.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5822   31.3632   54.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6800   31.3948   52.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2744   33.0646   58.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9323   33.3256   59.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1718   32.7340   56.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3708   33.4740   53.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6437   33.3590   51.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2359   33.1259   52.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-2786946285

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)c4c(F)cccc4F)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.7885

> <delta_g>
-14.315

$$$$
MCULE-3276710727
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.1261   29.0090   56.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2801   27.7021   57.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7952   27.7248   58.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1597   28.9604   58.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6745   29.2900   60.0052 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8091   30.6605   60.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3755   31.1341   58.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9494   30.0942   58.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4301   30.1696   56.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9381   28.9122   50.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5280   28.9243   52.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8334   30.1368   52.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567   30.1504   54.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5613   28.9505   54.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2595   27.7354   54.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365   27.7256   53.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3110   32.5442   58.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2706   32.5849   56.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4222   32.7267   56.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5249   32.9090   56.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2197   32.6353   54.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4278   33.0965   53.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4615   32.9724   52.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5751   33.4009   51.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6668   33.9564   52.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6352   34.0790   53.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6856   34.6119   54.5320 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5311   33.6571   54.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9800   26.7554   56.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9317   26.7901   58.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8406   28.8897   51.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2522   29.8170   50.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2891   28.0211   50.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603   31.0854   52.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6091   31.1081   54.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4339   26.7870   54.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4867   26.7679   52.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4052   33.0172   58.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1970   33.0870   58.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653   32.5064   56.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0094   31.5884   54.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3811   33.2963   54.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6024   32.5333   52.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5897   33.2997   50.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5466   34.2952   51.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5248   33.7636   55.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-3276710727

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)Cc4cccc(F)c4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.90286

> <delta_g>
-11.248

$$$$
MCULE-7743420093
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.4993   31.4094   58.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8337   30.9722   60.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6500   29.6075   60.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1978   29.2463   59.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8475   27.9968   58.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3874   27.9400   57.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600   29.2279   56.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5977   30.3949   56.9144 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0690   30.3545   58.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7311   29.1361   55.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4230   27.9075   54.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9236   27.8676   53.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7091   29.0512   52.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2032   29.0038   51.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0178   30.2774   53.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5157   30.3213   54.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5284   32.8058   58.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3741   32.9602   56.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2380   32.9594   57.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0303   32.8050   57.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3673   33.5573   52.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0747   33.1954   53.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7705   33.0059   54.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7553   33.1670   55.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0461   33.5416   55.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3370   33.7290   53.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5854   34.0905   53.3596 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0406   32.6257   50.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7881   33.7720   51.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9504   27.0788   59.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1125   26.9803   56.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5738   26.9726   55.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6973   26.8981   52.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1080   28.9012   51.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4816   29.9320   50.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6492   28.1435   50.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8674   31.2126   52.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7393   31.2910   54.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1890   33.4113   59.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5157   33.2345   58.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3725   32.6867   56.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2941   33.0588   52.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7477   32.7276   54.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8263   33.6875   55.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2316   31.7588   51.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1657   32.4224   49.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9199   32.8088   49.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 18 19  2  0
 18 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 21  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 30  1  0
  6 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 28 45  1  0
 28 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-7743420093

> <smiles>
COc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-11.12942

> <delta_g>
-17.85

$$$$
MCULE-6734908754
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.2391   29.2175   56.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3731   27.9359   57.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8478   28.0028   58.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2062   29.2563   58.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6726   29.6262   60.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8590   30.9904   60.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5119   31.4190   58.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0700   30.3581   58.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5831   30.3881   56.8887 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0691   28.9449   51.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6571   29.0037   52.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8765   30.2377   53.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3922   30.2936   54.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6949   29.1140   55.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4486   27.8774   54.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9312   27.8254   53.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5390   32.8103   58.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0164   32.7964   57.0369 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3451   32.9744   56.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2285   32.9772   57.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7034   33.1774   55.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0226   33.5423   54.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3976   33.7427   53.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6592   34.0910   53.3883 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4850   33.5876   52.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1723   33.2244   52.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7897   33.0213   54.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5162   32.6709   54.4886 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0913   26.9728   56.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9563   27.0897   59.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9769   28.8357   51.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3103   29.8716   50.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4891   28.0843   50.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6413   31.1695   52.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5610   31.2683   54.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6621   26.9457   54.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7378   26.8504   52.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5254   33.2363   58.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2066   33.4240   59.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3421   32.6492   56.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7597   33.6699   55.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7966   33.7501   51.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4401   33.0982   52.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-6734908754

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)c4cc(F)ccc4F)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.15708

> <delta_g>
-16.515

$$$$
MCULE-1356117522
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.2665   29.2479   56.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4096   27.9318   57.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8580   27.9431   58.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1788   29.1745   59.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6233   29.4938   60.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7733   30.8627   60.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4207   31.3456   59.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0290   30.3136   58.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5799   30.4002   56.9904 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2121   29.2065   51.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7704   29.2047   52.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9667   27.9988   53.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4550   27.9954   54.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7510   29.2037   55.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5252   30.4121   54.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0381   30.4115   53.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4032   32.7567   58.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3034   32.9181   57.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6641   32.8265   57.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2139   32.6949   58.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4577   32.9301   56.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5903   33.1261   55.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1752   33.3550   54.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5745   33.1745   52.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2936   33.4503   51.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6046   33.9039   51.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2880   34.1664   50.5951 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2137   34.0885   52.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4960   33.8135   54.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549   26.9878   56.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9741   27.0024   58.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1130   29.2100   51.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5599   30.1035   50.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5541   28.3072   50.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347   27.0457   52.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6066   27.0421   54.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7322   31.3661   54.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8638   31.3658   52.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3836   33.0321   58.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7237   33.4069   59.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9118   33.1078   56.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1522   33.7804   56.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0109   31.9910   56.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367   32.8157   52.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8231   33.3087   50.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2517   34.4479   53.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9721   33.9582   55.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-1356117522

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)COc4ccc(F)cc4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.00481

> <delta_g>
-15.47

$$$$
MCULE-8444774745
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.1874   29.1758   56.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3230   27.8569   57.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7929   27.8602   58.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1424   29.0860   58.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6150   29.3978   60.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7863   30.7640   60.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4149   31.2526   58.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9946   30.2278   58.1639 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5266   30.3225   56.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0909   28.9120   50.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6577   28.9909   52.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9319   30.2331   52.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4337   30.3106   54.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6480   29.1421   54.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3776   27.8986   54.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8756   27.8249   53.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4163   32.6650   58.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3335   32.8102   57.4232 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6966   32.7266   57.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1958   32.5517   58.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4946   32.8768   56.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6370   33.0784   55.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2276   33.3586   53.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6444   33.2120   52.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3691   33.5386   51.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6762   34.0117   51.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2624   34.1598   52.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5385   33.8337   54.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0458   26.9173   56.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9043   26.9173   58.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0028   28.7605   51.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034   29.8484   50.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5510   28.0692   50.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7510   31.1561   52.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6602   31.2912   54.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5612   26.9754   54.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6501   26.8441   52.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4036   32.9531   58.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7315   33.3138   59.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9610   32.9791   56.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1701   33.7400   56.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0657   31.9513   56.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6133   32.8391   52.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9054   33.4215   50.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2431   34.2673   50.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2936   34.5329   53.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0047   33.9519   55.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 23  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
M  END
> <name>
MCULE-8444774745

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)COc4ccccc4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.66933

> <delta_g>
-13.98

$$$$
MCULE-8367332259
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.3931   31.3120   58.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7933   30.8455   60.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558   29.4751   60.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1810   29.1379   58.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   27.8963   58.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3851   27.8651   57.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2150   29.1709   56.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5265   30.3324   56.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9984   30.2666   58.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6737   29.1055   54.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4295   30.3042   54.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188   30.2852   53.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6260   29.0696   52.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1053   29.0494   50.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686   27.8724   53.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3803   27.8878   54.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3605   32.7181   58.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2797   33.0452   57.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0563   33.1694   57.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9387   32.7956   57.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9961   33.6591   51.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5686   33.4749   52.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2175   33.2907   53.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8151   33.1519   54.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7590   33.1974   55.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1075   33.4112   55.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5071   33.5501   53.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9964   26.9637   58.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1288   26.9126   56.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6407   31.2654   54.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7457   31.2317   52.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0062   29.0068   50.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4292   29.9608   50.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4988   28.1658   50.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6548   26.9113   52.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524   26.9415   54.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9400   33.3464   59.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3203   33.0748   58.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3383   32.6622   56.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0060   34.0942   51.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0033   32.6842   50.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2924   34.3339   50.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4680   33.2550   52.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7510   33.0061   54.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8537   33.4700   56.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5679   33.7199   53.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 18  1  0
 18 19  2  0
 18 20  1  0
 20 17  1  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
  9  1  1  0
  9  4  1  0
 16 10  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-8367332259

> <smiles>
Cc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.87788

> <delta_g>
-17.143

$$$$
MCULE-2957257644
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   19.2322   29.2235   56.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4005   27.9087   57.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8758   27.9235   58.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1997   29.1572   58.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6754   29.4798   60.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8151   30.8495   60.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4162   31.3301   58.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0190   30.2954   58.1810 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5462   30.3782   56.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1167   29.1709   50.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6389   29.1732   52.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9292   30.3807   53.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4413   30.3834   54.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6896   29.1761   54.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3988   27.9661   54.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8855   27.9673   53.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3861   32.7422   58.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8506   32.8152   57.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1785   33.0195   56.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0404   33.1137   57.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5429   33.1580   55.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6238   32.9092   54.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164   33.0465   53.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3221   33.4229   52.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6919   33.5522   51.5116 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2368   33.6561   53.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4947   34.0130   53.5196 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.8591   33.5225   55.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1422   26.9627   56.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0113   26.9837   58.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0168   29.1661   51.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4713   30.0706   50.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4792   28.2743   50.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7530   31.3340   52.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6503   31.3384   54.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5742   27.0131   54.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6736   27.0125   52.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3573   33.1266   58.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0366   33.3491   59.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1764   32.7126   56.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5944   32.6061   54.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2968   32.8579   52.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5896   33.7020   55.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 21  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
 23 42  1  0
 28 43  1  0
M  END
> <name>
MCULE-2957257644

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(F)c(F)c4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.98382

> <delta_g>
-17.559

$$$$
MCULE-9206659334
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.1437   28.9942   56.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2835   27.6996   57.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7680   27.7440   58.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1272   28.9883   58.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6202   29.3370   60.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7952   30.7033   59.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3981   31.1563   58.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9695   30.1052   58.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4900   30.1572   56.7715 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9946   28.8150   50.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5251   28.8517   52.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7199   27.6644   53.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2405   27.6936   54.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5908   28.9143   54.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3944   30.1032   54.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8748   30.0703   52.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4011   32.5518   58.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306   32.5460   56.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6009   32.7834   56.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6891   32.8990   56.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4429   32.8624   54.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059   33.3027   53.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8448   33.6537   54.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0098   34.0518   54.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0494   34.0997   52.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9267   33.7396   51.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9570   33.8210   50.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7551   33.3545   52.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9977   26.7445   56.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8837   26.8200   58.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8975   28.7391   50.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2867   29.7355   50.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4107   27.9435   50.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4612   26.7003   52.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3748   26.7560   54.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6503   31.0676   54.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7397   31.0083   52.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4931   33.0665   58.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   33.0777   58.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5644   32.3618   56.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1616   31.8678   54.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6681   33.6137   54.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8204   33.6152   55.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9000   34.3288   54.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9690   34.4226   52.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3256   34.8112   50.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6255   33.0424   50.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9421   33.6691   50.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8618   33.0892   52.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
M  END
> <name>
MCULE-9206659334

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)Cc4cccc(C)c4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.40752

> <delta_g>
-14.784

$$$$
MCULE-2700767921
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.1127   29.0532   56.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498   27.7470   56.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386   27.7707   58.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1055   29.0050   58.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5959   29.3357   59.9892 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7761   30.7013   59.9978 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3963   31.1702   58.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9559   30.1332   58.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4679   30.2072   56.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4676   28.9913   52.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6888   30.1982   52.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2238   30.2018   54.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5516   28.9991   54.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3143   27.7884   54.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7801   27.7911   52.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8599   27.9479   50.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537   28.8452   51.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3957   32.5741   58.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4133   32.5921   56.9077 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5595   32.9112   56.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5904   33.2860   56.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4467   32.7613   54.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6826   33.2346   53.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8525   33.5357   54.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0025   33.9710   54.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9940   34.1113   52.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366   33.8151   51.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8276   33.9518   50.6152 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6853   33.3794   52.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9587   26.8001   56.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8519   26.8377   58.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4425   31.1492   52.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3881   31.1574   54.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473   26.8357   54.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6035   26.8359   52.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4942   27.6479   51.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0502   28.4454   50.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1895   27.0566   50.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4907   33.0829   58.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2842   33.0939   58.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5553   32.3627   56.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2843   31.6995   54.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6048   33.3851   54.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8638   33.4278   55.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9136   34.2026   54.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8960   34.4537   52.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7792   33.1492   52.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-2700767921

> <smiles>
COc1ccc(-c2ccc3nnc(CNC(=O)Cc4cccc(F)c4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.90569

> <delta_g>
-12.954

$$$$
MCULE-4850769827
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.2472   28.7551   56.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2620   27.5500   57.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6715   27.7120   58.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0581   28.9927   58.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5092   29.4434   59.9493 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7153   30.7994   59.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3848   31.1515   58.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9611   30.0314   57.9024 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5561   29.9589   56.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9518   28.1759   52.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9062   29.1523   52.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3474   29.3449   53.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8427   28.5520   54.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787   27.5798   54.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4410   27.3943   53.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0201   27.7799   50.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4342   27.8950   50.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4144   32.5305   58.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1086   32.5926   56.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4334   32.9546   56.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1544   33.0837   57.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   33.2362   55.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2806   33.5425   55.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7876   33.7700   53.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9427   33.7167   52.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4929   33.9240   51.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5863   33.4143   52.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0592   33.1704   54.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5963   32.8516   54.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9474   26.5645   56.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7054   26.8535   59.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3145   29.7742   51.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0937   30.1228   53.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4644   26.9598   55.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6862   26.6246   52.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5850   27.7445   51.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179   28.6483   50.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7636   26.8579   50.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3801   32.8752   57.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9553   33.1719   58.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002   32.3609   55.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9501   33.6035   55.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8565   33.9921   53.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5202   34.3111   51.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4975   32.9660   50.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8642   34.6469   50.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9204   33.3668   52.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3332   32.7943   55.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0015   33.6412   53.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3840   31.8861   53.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-4850769827

> <smiles>
COc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(C)cc4C)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.38957

> <delta_g>
-16.0

$$$$
MCULE-6729209263
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.2202   29.2630   56.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3681   27.9465   57.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8759   27.9528   58.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2381   29.1804   58.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7511   29.4932   60.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8872   30.8634   60.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4506   31.3543   58.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0303   30.3250   58.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5209   30.4164   56.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6050   29.0676   52.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7691   30.3076   53.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2938   30.3866   54.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6655   29.2227   55.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4837   27.9794   54.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9621   27.9074   53.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1686   27.7982   51.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1086   28.8540   51.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3928   32.7688   58.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8412   32.8769   57.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1662   33.0612   56.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0337   33.1322   57.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5409   33.1758   55.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8629   33.5251   55.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2536   33.6425   53.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5177   33.9761   53.5259 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3541   33.4194   52.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386   33.0723   53.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6402   32.9529   54.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3643   32.6178   54.6517 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0697   27.0065   56.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0082   27.0107   58.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4853   31.2272   52.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4141   31.3674   54.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7516   27.0573   54.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8312   26.9263   52.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8521   27.4427   52.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2924   28.1648   50.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341   26.9703   50.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3576   33.1328   58.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0448   33.3747   59.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1522   32.8143   56.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5896   33.7059   55.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6782   33.5161   51.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3166   32.8930   52.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 30  1  0
  3 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-6729209263

> <smiles>
COc1ccc(-c2ccc3nnc(CNC(=O)c4cc(F)ccc4F)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.8155

> <delta_g>
-13.763

$$$$
MCULE-7958547619
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   19.1118   29.1342   56.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1951   27.7848   56.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6935   27.7165   58.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1065   28.9008   58.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6190   29.1428   59.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8156   30.5023   60.0325 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4210   31.0572   58.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9593   30.0824   58.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4619   30.2500   56.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5114   29.1690   52.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7849   27.9654   52.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3045   27.9706   54.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5645   29.1793   54.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2748   30.3856   54.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7562   30.3741   52.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4938   30.5861   50.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0053   29.3065   50.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4261   32.4910   58.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3340   32.6123   57.0945 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4487   32.8732   56.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5518   33.1084   56.8211 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2023   32.8501   54.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4438   33.1734   54.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4209   33.0994   52.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5619   33.4075   51.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7239   33.7901   52.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8190   34.0865   51.8451 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7668   33.8708   53.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6272   33.5627   54.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8581   26.8802   56.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7790   26.7473   58.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5920   27.0102   52.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5103   27.0173   54.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4544   31.3418   54.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5380   31.3263   52.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2665   31.1548   51.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2437   31.1299   50.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5757   30.4631   50.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5668   32.9937   59.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3563   32.9604   58.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4198   32.5015   56.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8524   31.8467   54.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4503   33.6202   54.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4981   32.7968   52.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5416   33.3479   50.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6937   34.1758   54.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6567   33.6253   55.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-7958547619

> <smiles>
COc1ccc(-c2ccc3nnc(CNC(=O)Cc4ccc(F)cc4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.81318

> <delta_g>
-10.649

$$$$
MCULE-9944604133
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.1299   28.6233   56.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3781   27.4031   56.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480   27.5804   58.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0928   28.8883   58.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5359   29.3639   59.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5900   30.7356   59.6264 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1824   31.0633   58.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8492   29.9262   57.7192 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3712   29.8433   56.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5623   27.8881   52.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3652   29.0069   52.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8831   29.2590   53.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5926   28.3951   54.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8028   27.2644   54.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2877   27.0197   53.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6692   27.0219   50.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9964   27.5309   50.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0613   32.4165   57.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1198   32.6026   56.8540 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8362   32.6995   55.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7030   32.5925   55.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9834   32.9777   54.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059   32.7751   53.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0089   33.0577   52.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1780   33.5468   52.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2310   33.8158   52.1967 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.2522   33.7609   54.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3794   34.2373   54.8976 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1623   33.4843   55.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1810   26.3954   56.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0401   26.7152   58.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5926   29.6940   51.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5206   30.1394   53.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5870   26.5671   55.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6591   26.1336   53.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3549   26.9014   52.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9914   27.7239   50.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6346   26.0467   50.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0842   32.5184   57.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1439   33.1753   58.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0974   32.6630   57.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9767   32.3938   52.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9524   32.8942   51.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2252   33.6622   56.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  1  2  0
  8  4  1  0
 29 22  1  0
  2 30  1  0
  3 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 23 42  1  0
 24 43  1  0
 29 44  1  0
M  END
> <name>
MCULE-9944604133

> <smiles>
COc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(F)c(F)c4)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.81017

> <delta_g>
-15.4

$$$$
MCULE-1201251022
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   19.2038   29.1173   56.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3544   27.8634   57.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8545   27.9740   58.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2227   29.2455   58.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7172   29.6566   60.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000   31.0186   60.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5217   31.4044   58.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0652   30.3180   58.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5535   30.3034   56.8486 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5438   28.7814   52.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8229   27.6286   53.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3620   27.7147   54.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6357   28.9675   55.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3417   30.1242   54.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8026   30.0314   53.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0889   27.4813   51.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0214   28.5493   51.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5428   32.7763   58.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1482   32.7183   56.9413 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4964   32.9391   56.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3162   32.9700   57.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9073   33.2005   55.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2615   33.4758   55.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6969   33.7086   53.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7867   33.6641   52.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4396   33.3870   53.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9937   33.1520   54.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3075   32.8653   54.5526 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.0642   26.8851   56.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9760   27.0826   59.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6157   26.6404   52.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5701   26.7992   55.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5360   31.1133   54.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5827   30.9459   52.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7930   27.1424   52.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1998   27.8286   50.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5529   26.6471   50.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5156   33.1616   58.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1199   33.4460   58.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5611   32.5086   56.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9788   33.5079   55.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7570   33.9270   53.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1296   33.8474   51.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7257   33.3535   52.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-1201251022

> <smiles>
COc1ccc(-c2ccc3nnc(CNC(=O)c4ccccc4Cl)n3n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.63184

> <delta_g>
-17.302

$$$$
MCULE-6114001778
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.1927   28.9754   56.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3470   27.6919   57.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8142   27.7593   58.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1435   29.0162   58.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6059   29.3887   60.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7550   30.7579   60.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3850   31.1870   58.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9816   30.1201   58.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5137   30.1495   56.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0937   28.4635   50.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   28.5821   52.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3201   29.7435   52.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8352   29.8873   53.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6562   28.8694   54.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9840   27.6982   54.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4634   27.5430   53.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7438   26.2702   52.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3601   32.5782   58.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3961   32.5568   56.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5471   32.8700   56.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5628   33.2839   56.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4542   32.6794   54.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6787   33.1768   53.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8488   33.5036   54.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9759   33.9769   53.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9442   34.1267   52.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7864   33.8033   51.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7564   33.9484   50.5637 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6577   33.3325   52.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0853   26.7264   56.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9389   26.8443   58.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0205   28.2248   50.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2404   29.4162   50.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6304   27.6628   50.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4597   30.5520   51.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3813   30.8014   54.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   26.8877   55.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4479   25.7468   53.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8469   26.5087   52.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4106   25.6247   52.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4397   33.0765   58.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2314   33.1282   58.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   32.3033   56.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3307   31.6070   54.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5950   33.2666   54.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8790   33.3862   55.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8879   34.2311   54.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8290   34.4982   52.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7495   33.0826   51.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-6114001778

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)Cc4cccc(F)c4)n3n2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-11.43272

> <delta_g>
-14.184

$$$$
MCULE-3792249145
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   19.1471   28.9675   56.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2852   27.6578   57.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587   27.6776   58.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1093   28.9112   58.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5823   29.2385   60.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516   30.6054   60.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3829   31.0786   58.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9605   30.0430   58.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4875   30.1211   56.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0232   28.6611   50.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5638   28.7258   52.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2095   29.8941   52.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7294   29.9892   54.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6032   28.9143   54.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9791   27.7370   54.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4539   27.6306   53.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7866   26.3491   52.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3765   32.4856   58.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3020   32.5109   56.9665 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3969   32.8504   56.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4535   33.2450   56.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1890   32.7041   54.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4216   33.0631   53.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5714   33.5477   54.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7025   33.8872   53.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6848   33.7427   52.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7720   34.0693   51.7242 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5564   33.2654   51.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4239   32.9254   52.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0070   26.7117   56.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8722   26.7420   58.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9315   28.5304   50.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2648   29.5946   50.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4782   27.8110   50.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075   30.7468   52.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2377   30.9098   54.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8989   26.8829   55.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4902   25.7799   53.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8943   26.5801   52.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4875   25.7505   52.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5054   33.0072   58.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2961   32.9888   58.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159   32.2711   56.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9208   31.6598   54.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3883   33.3983   54.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5811   33.6604   55.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6030   34.2670   54.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5558   33.1563   50.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277   32.5473   52.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 29 23  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
 29 49  1  0
M  END
> <name>
MCULE-3792249145

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)Cc4ccc(F)cc4)n3n2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-11.38214

> <delta_g>
-14.372

$$$$
MCULE-8139941645
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.2224   28.9341   56.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3336   27.6834   57.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7935   27.7958   58.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1549   29.0669   58.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276   29.4789   60.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8179   30.8403   59.9682 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4503   31.2269   58.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0253   30.1370   58.0401 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5718   30.1194   56.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2132   28.4791   50.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7201   28.5592   52.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4284   29.6989   52.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9089   29.8105   54.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6968   28.7774   54.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9742   27.6441   54.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4855   27.5218   53.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7089   26.2916   52.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4797   32.5914   58.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5327   32.4986   56.7436 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6570   32.8834   56.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7010   33.2182   56.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5107   32.8382   54.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7663   33.2790   53.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9800   33.6528   54.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9788   34.0110   53.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4692   33.9086   52.0096 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9100   33.3846   52.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0471   26.7056   56.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8876   26.9065   59.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1267   28.3074   50.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310   29.4228   50.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7114   27.6485   50.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6071   30.5143   52.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4557   30.7138   54.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7866   26.8402   55.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3778   25.7671   53.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8312   26.5838   52.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3502   25.6249   52.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5730   33.1367   58.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3651   33.1293   58.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171   32.1394   56.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2785   31.8071   54.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7017   33.5263   54.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0998   33.6533   55.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9861   34.3260   53.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1063   33.1557   51.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 27 23  2  0
  2 28  1  0
  3 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  END
> <name>
MCULE-8139941645

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)Cc4ccsc4)n3n2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.60822

> <delta_g>
-12.069

$$$$
MCULE-5402178740
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   19.2741   28.9603   56.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3336   27.6845   57.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587   27.7503   58.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1199   29.0002   58.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   29.3676   60.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7432   30.7338   60.1385 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3909   31.1682   58.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9948   30.1042   58.1686 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5752   30.1344   56.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4052   28.4717   50.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8850   28.5810   52.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6453   29.6963   52.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1034   29.8356   54.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8117   28.8524   54.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0358   27.7464   54.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5693   27.5975   53.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7434   26.3908   52.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4096   32.5553   58.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3285   32.6440   57.3152 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6794   32.7923   57.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2079   32.7594   58.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4913   32.9719   56.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6361   33.1703   55.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2368   33.4098   53.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6478   33.2617   52.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3831   33.5419   51.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7064   33.9695   51.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2984   34.1177   52.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5644   33.8378   53.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0380   26.7258   56.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8247   26.8394   59.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3327   28.2274   50.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5666   29.4296   50.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9656   27.6782   50.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8839   30.4718   51.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6933   30.7188   54.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7880   26.9830   55.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4039   25.8948   53.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8701   26.7050   52.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3524   25.6905   52.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4004   32.8353   58.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7325   33.2389   59.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9594   32.5945   56.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1491   33.8467   56.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0855   32.0617   56.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6040   32.9242   52.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9150   33.4243   50.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2815   34.1893   50.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3425   34.4547   52.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0354   33.9552   54.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
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 22 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END
> <name>
MCULE-5402178740

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)COc4ccccc4)n3n2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.98291

> <delta_g>
-15.104

$$$$
MCULE-6355212835
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.2660   29.0900   56.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4545   27.7983   57.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9055   27.8577   58.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1863   29.1146   58.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6312   29.4794   60.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7351   30.8528   60.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3457   31.2932   58.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9908   30.2280   58.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5406   30.2655   56.8916 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2976   28.8636   50.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7951   28.8837   52.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4702   30.0192   52.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9408   30.0757   54.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7520   28.9913   55.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0620   27.8611   54.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5836   27.7940   53.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8423   26.5652   52.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2876   32.6920   58.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8705   32.7607   57.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2041   33.0444   56.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9734   33.2131   57.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6887   33.1756   55.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435   33.1181   54.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1494   33.2397   53.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4958   33.4268   52.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8857   33.5453   51.6630 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4441   33.5006   53.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0427   33.3790   55.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2300   26.8335   56.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0546   26.9363   58.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985   28.8192   50.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6291   29.7759   50.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7016   27.9810   50.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6305   30.8752   52.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4615   30.9761   54.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8922   27.0159   55.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001   25.9980   53.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9735   26.8637   52.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5116   25.9358   52.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2399   33.0247   58.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8469   33.3442   59.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2781   32.5948   56.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6787   32.9767   54.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4094   33.1878   52.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5053   33.6540   53.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7874   33.4427   56.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 27 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-6355212835

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(F)cc4)n3n2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.82581

> <delta_g>
-16.125

$$$$
MCULE-4136965242
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.2985   29.1273   56.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4224   27.8431   57.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8737   27.9057   58.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2012   29.1600   58.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6620   29.5266   60.1575 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7864   30.8984   60.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3909   31.3363   58.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0172   30.2704   58.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5677   30.3044   56.8971 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3265   28.6492   50.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8345   28.7554   52.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5222   29.9125   52.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0033   30.0501   54.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8082   29.0236   55.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1045   27.8742   54.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6154   27.7268   53.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8694   26.4731   52.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3465   32.7325   58.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8621   32.7763   57.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1956   33.0092   56.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0181   33.1418   57.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6136   33.1293   55.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6615   32.8617   54.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   32.9649   53.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2924   33.3445   52.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2275   33.6229   53.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4633   34.0013   53.3976 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.9044   33.5232   55.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1517   26.8809   56.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9870   26.9889   59.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2499   28.4241   50.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4954   29.6021   50.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8630   27.8438   50.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6847   30.7227   52.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5353   30.9660   54.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9323   27.0750   55.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5576   25.9491   53.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9808   26.7361   52.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245   25.8176   52.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3076   33.0938   58.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9584   33.3735   59.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2225   32.6313   56.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6403   32.5686   54.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2530   32.7473   52.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5706   33.4236   51.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6559   33.7517   55.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 28 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-4136965242

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)c4cccc(F)c4)n3n2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-11.10064

> <delta_g>
-15.321

$$$$
MCULE-7024904746
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   19.2995   29.1535   56.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4340   27.8569   57.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8840   27.9012   58.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2008   29.1483   58.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6544   29.4974   60.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7680   30.8704   60.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3774   31.3264   59.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0104   30.2711   58.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5585   30.3241   56.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4773   28.9616   50.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9298   28.9761   52.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587   30.0759   52.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0993   30.1216   54.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8092   29.0700   55.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0996   27.9584   54.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6510   27.9023   53.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949   26.6898   52.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3178   32.7285   58.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8360   32.8135   57.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1678   33.0447   56.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9821   33.1744   57.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6141   33.1365   55.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6462   33.0183   54.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0105   33.0973   53.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3447   33.2948   52.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3134   33.4130   53.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9454   33.3336   55.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9142   33.4521   56.0946 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1719   26.9008   56.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0045   26.9750   59.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3785   28.9264   50.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8326   29.8716   50.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8901   28.0762   50.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8856   30.9123   52.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6762   30.9875   54.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8906   27.1192   55.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5384   26.1181   53.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0347   27.0078   52.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5590   26.0573   52.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736   33.0743   58.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9246   33.3614   59.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1931   32.6983   56.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5917   32.8621   54.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2436   33.0035   52.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6322   33.3572   51.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3674   33.5688   53.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  7  8  1  0
  8  9  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 11  1  0
  9  1  2  0
  8  4  1  0
 27 22  1  0
  2 29  1  0
  3 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-7024904746

> <smiles>
Cc1ccc(-c2ccc3nnc(CNC(=O)c4ccccc4F)n3n2)cc1C

> <IC50[nM]>


> <minimizedAffinity>
-10.77649

> <delta_g>
-16.708

$$$$
MCULE-9591948056
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   22.0780   33.1454   56.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8935   32.5169   55.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5058   33.0112   54.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3810   32.3683   53.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7346   32.9911   53.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1134   33.1755   51.9777 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3337   33.6769   51.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2006   34.0076   52.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7971   33.8075   53.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5635   33.2998   54.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3403   33.1882   55.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3514   33.2055   56.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7308   33.8813   50.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8731   33.3202   49.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9249   34.8019   49.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0764   33.2243   57.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8247   32.8023   58.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9576   32.3670   58.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3180   31.0533   58.6773 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3139   30.0704   59.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8282   29.3548   57.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4512   30.0717   56.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0010   29.3928   55.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6435   30.0883   54.4204 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9168   28.0046   55.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2897   27.2822   56.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7407   27.9592   57.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940   27.2435   58.8303 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0802   31.4349   55.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0576   32.7763   56.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4543   32.7541   54.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6395   34.1023   54.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5090   31.3063   53.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8762   32.5092   52.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5064   34.0692   54.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7899   33.8021   50.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3468   32.8819   48.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0691   32.5718   49.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4365   35.4491   48.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1745   35.5874   49.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9278   34.2713   58.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0410   32.8465   58.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3060   30.7726   58.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7464   29.3365   59.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4601   30.5875   59.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113   31.1700   56.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5593   27.4819   54.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2286   26.1839   56.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 18 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 13  1  0
 13 14  1  0
 14 15  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 11  1  1  0
 27 21  1  0
 10  5  1  0
 15 13  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-9591948056

> <smiles>
O=C(CN1CCCc2nc(C3CC3)ncc2C1=O)NCc1cc(F)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.25387

> <delta_g>
-7.751

$$$$
MCULE-8102734951
     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   18.4628   32.1189   54.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4883   31.5988   55.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7504   32.1002   54.9022 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4458   30.3390   55.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9866   29.1868   55.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9217   27.9776   55.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3114   27.9161   57.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7669   29.0591   57.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1539   28.9719   59.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119   30.0929   59.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6897   31.3183   59.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   31.4227   57.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8380   30.3030   57.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9729   33.2148   54.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4478   33.4785   53.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9836   33.5813   52.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3499   33.7809   52.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1294   33.8590   53.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5224   33.7379   54.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2134   33.5413   54.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0020   33.8896   51.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7296   32.8444   50.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1674   34.2249   49.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5545   31.6728   55.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6785   29.2414   54.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5643   27.0727   55.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2615   26.9553   57.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0946   28.0036   59.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9107   30.0068   61.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0504   32.2056   59.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3777   32.3987   57.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5235   32.9849   53.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5104   34.1119   54.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3451   33.5069   51.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1608   33.8066   55.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9043   34.3093   51.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5427   32.5044   49.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3057   31.8294   50.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5684   34.8965   49.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1612   34.6395   49.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 20 15  1  0
 13  4  1  0
 23 21  1  0
 13  8  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 16 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 22 38  1  0
 23 39  1  0
 23 40  1  0
M  END
> <name>
MCULE-8102734951

> <smiles>
O=C(NCc1cc(C2CC2)ncn1)c1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-11.03707

> <delta_g>
-12.27

$$$$
MCULE-9632294494
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   21.3181   33.3185   57.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1798   32.4462   57.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1096   31.2545   58.5376 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3841   32.5620   56.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9867   33.2873   55.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1834   33.5677   54.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2811   33.8727   55.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0195   33.4540   53.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9894   34.0416   52.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8920   33.9413   51.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8240   33.2564   50.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8521   32.6738   51.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9446   32.7735   52.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8900   30.8230   59.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2210   29.7540   58.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1562   28.4356   58.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5872   27.4894   57.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   27.7619   56.7378 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1614   29.0429   56.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7095   30.0542   57.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6513   29.2743   54.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3808   30.5502   54.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9140   30.7057   53.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7246   29.5733   52.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9637   28.3244   52.7779 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4094   28.2094   54.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9459   30.6557   58.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1759   33.1294   57.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7538   31.5559   56.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2695   32.6622   55.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5425   34.2534   55.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8327   34.5853   52.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6582   34.4028   50.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7475   33.1753   49.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0093   32.1336   50.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1721   32.3168   53.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1261   30.4193   60.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2100   31.6822   59.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5477   28.1546   59.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5285   26.4520   58.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7405   31.0880   56.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384   31.4377   55.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7018   31.7055   52.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3591   29.6995   51.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5949   27.1940   54.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
 13  8  1  0
 20 15  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-9632294494

> <smiles>
O=C(CCC(=O)c1ccccc1)NCc1ccnc(-c2cccnc2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.19693

> <delta_g>
-7.681

$$$$
MCULE-9563492317
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   22.9796   33.3075   53.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6448   33.2056   53.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6853   33.0286   54.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1338   32.9566   55.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5018   33.0549   55.8883 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2336   33.0133   57.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5139   33.1651   56.7750 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6441   33.2982   55.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4433   33.2316   54.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8102   33.5037   48.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6900   33.5878   50.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7017   33.9693   51.2305 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1580   33.9050   52.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8436   33.4840   52.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5359   33.2820   51.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6613   32.8320   58.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1322   31.4918   58.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9041   31.2266   59.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   32.1069   59.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5564   29.7530   59.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9316   29.2426   57.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6399   30.1120   56.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0794   29.6136   55.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8193   28.2513   55.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2831   27.7807   54.3957 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1113   27.3729   56.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6686   27.8764   57.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9675   27.0287   58.7260 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2737   33.2589   52.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   32.9549   54.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4297   32.8216   56.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6856   32.8912   48.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9025   33.0427   48.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9322   34.5145   48.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4466   32.9799   59.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8592   33.5655   58.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6963   30.7065   58.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4763   29.1827   59.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8247   29.6245   59.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8526   31.1870   56.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8443   30.2950   54.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9052   26.2974   56.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 14 15  2  0
 15 11  1  0
  9  1  1  0
  9  5  1  0
 27 21  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 23 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-9563492317

> <smiles>
Cc1noc(-c2cccn3c(CNC(=O)Cc4ccc(F)cc4F)nnc23)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.81219

> <delta_g>
-14.388

$$$$
MCULE-1029424134
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   20.7613   31.8480   55.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5510   31.3864   55.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4689   31.8817   55.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6154   30.1912   56.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2141   28.9505   56.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2879   27.8016   56.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7679   27.8837   58.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1741   29.1143   58.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0997   30.2888   57.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5318   31.6065   58.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6625   32.6254   58.3477 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7593   32.0129   58.1702 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6245   31.5438   59.9517 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8315   32.9056   54.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0083   33.7388   52.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8680   33.8703   53.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4993   33.7091   54.7917 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2046   33.3979   55.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2569   33.2323   54.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6768   33.4155   52.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2233   34.9377   47.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5528   34.4783   48.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7430   34.4875   50.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4812   33.9424   51.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7271   33.6393   50.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7735   33.9703   49.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6327   31.4327   55.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8404   28.8851   55.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9675   26.8322   56.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8273   26.9781   58.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5581   29.1670   59.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3411   33.8043   54.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3241   32.5680   53.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9188   34.1224   53.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8811   33.2679   56.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9553   33.3044   51.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5835   35.8298   47.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1474   35.1903   47.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6878   34.1433   47.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7080   34.8561   50.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5673   33.1802   50.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 19 20  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 20 15  1  0
  9  4  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 16 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 23 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-1029424134

> <smiles>
Cn1cc(-c2cncc(CNC(=O)c3ccccc3C(F)(F)F)c2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.65579

> <delta_g>
-11.885

$$$$
MCULE-8075064317
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   21.8982   32.2662   56.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9969   32.7642   57.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9546   33.9598   57.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6435   33.1221   54.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1485   33.7749   52.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2662   34.0144   52.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2704   33.9806   54.2715 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0960   33.6973   54.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9129   33.4467   54.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9543   33.4896   52.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7854   33.7611   47.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9452   33.8074   48.5976 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3461   33.7381   49.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2004   33.8200   50.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1636   33.9307   49.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6152   33.9260   48.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1664   31.6809   58.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9177   31.5355   59.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5570   30.0791   59.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6983   29.5287   60.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0133   29.2977   58.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782   27.9040   58.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3637   27.2197   57.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9829   27.9199   56.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1144   29.3062   56.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6275   29.9933   57.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0091   31.2535   55.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1829   34.0573   55.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9701   32.5925   54.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2137   34.2477   52.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0745   33.6628   55.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0385   33.2970   52.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8400   33.7030   47.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5290   32.8757   46.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6278   34.6693   46.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3782   33.6370   50.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0986   34.0120   49.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3634   30.7249   57.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0071   31.9585   59.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1024   32.0056   60.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0804   32.0257   58.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1775   27.3468   59.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2590   26.1252   57.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5787   27.3779   55.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8142   29.8592   55.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7298   31.0879   57.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  9 10  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10  5  1  0
 26 21  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-8075064317

> <smiles>
Cn1cc(-c2cncc(CNC(=O)CCC(=O)c3ccccc3)c2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.49829

> <delta_g>
-12.383

$$$$
MCULE-8770301176
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.6292   31.8839   52.7348 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0562   32.9063   53.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3004   33.4901   54.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5006   33.2972   53.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1397   33.5874   54.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4862   33.9522   54.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2118   34.0399   53.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5929   33.7628   52.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2442   33.3688   52.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6342   33.0536   51.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5848   32.7915   50.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6293   33.8894   50.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3906   33.8901   51.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   31.3387   52.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4443   29.5590   56.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9530   28.3224   55.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5748   28.0285   54.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6965   29.0180   53.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844   30.2874   53.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5636   30.5481   55.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7444   27.4024   58.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9479   28.8281   58.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3254   29.3205   59.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4863   30.6234   59.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2116   30.9708   58.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8409   29.7915   57.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2890   31.4906   52.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5688   33.5257   55.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9720   34.1696   55.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2732   34.3277   53.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0776   31.8270   50.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0613   32.7579   49.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3028   33.7200   49.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1247   34.8610   49.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0412   30.8900   51.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5991   32.1551   53.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8658   27.5294   56.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3902   28.8055   52.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9579   31.5388   55.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6801   26.9519   59.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100   27.2121   57.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5883   26.9583   57.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7986   31.3444   60.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2772   31.9707   57.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 19 20  2  0
 26 22  1  0
 20 15  1  0
  9  4  1  0
 13  8  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-8770301176

> <smiles>
Cn1nccc1-c1cncc(CNC(=O)c2cccc3c2OCCO3)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.14029

> <delta_g>
-16.568

$$$$
MCULE-5492766917
     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   22.6314   32.2856   58.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9563   32.5740   57.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5157   32.9747   56.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4418   32.4321   57.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8830   31.4520   56.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4721   31.9575   55.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275   31.1159   54.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7859   29.7575   54.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1894   29.2188   56.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0387   27.8443   56.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4335   27.2856   57.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9864   28.0954   58.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1434   29.4643   58.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7494   30.0626   57.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9455   33.0586   56.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2208   33.3781   55.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4915   33.0703   53.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897   33.6275   52.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2991   34.2418   53.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3225   34.0978   54.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8511   33.5990   51.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3836   34.5202   50.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9029   34.2861   49.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8163   32.9661   49.2830 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.9835   32.6989   50.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8946   33.2238   55.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1357   32.0970   58.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0399   33.4190   57.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5830   33.0305   55.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6091   31.5226   53.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3512   29.0969   54.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6022   27.1990   55.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3076   26.2076   57.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3008   27.6596   59.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5848   30.0932   59.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3580   33.8497   57.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4148   32.0998   56.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5519   32.5008   53.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0940   35.3221   50.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1850   34.8789   48.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4605   31.9032   51.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 18 19  1  0
 19 20  2  0
 14  5  1  0
 20 16  1  0
 14  9  1  0
 25 21  2  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 22 39  1  0
 23 40  1  0
 25 41  1  0
M  END
> <name>
MCULE-5492766917

> <smiles>
O=C(Cc1cccc2ccccc12)NCc1cn(-c2ccsc2)nn1

> <IC50[nM]>


> <minimizedAffinity>
-10.62399

> <delta_g>
-13.023

$$$$
MCULE-2597777005
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   18.8195   32.1719   55.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9179   32.0114   55.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0853   32.5459   55.3690 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0505   31.2732   57.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4818   32.0308   58.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6998   31.4155   59.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4849   30.0446   59.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0276   29.2710   58.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8015   27.8940   58.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3238   27.1110   57.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0527   27.6975   56.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2713   29.0644   56.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7846   29.8819   57.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0887   33.3483   54.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   33.4741   53.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5585   33.7616   54.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8155   33.9070   53.9248 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9891   33.7615   52.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9774   33.4766   51.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6948   33.3486   52.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2426   33.3285   50.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4026   32.0357   49.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3022   32.3224   48.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8631   33.7242   48.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4949   34.3611   49.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4796   35.5706   49.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9716   32.3708   55.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6476   33.1127   58.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0404   32.0074   60.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6768   29.5594   60.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0048   27.4260   59.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1625   26.0325   57.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6664   27.0868   55.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0387   29.5193   55.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4289   32.8784   53.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7349   34.3564   54.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3897   33.8776   55.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0102   33.8775   52.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8467   33.1456   51.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3826   31.6017   49.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6497   31.3089   49.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9009   31.6052   47.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2757   32.2346   47.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9543   33.7020   47.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4684   34.2710   47.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 20 15  1  0
 13  4  1  0
 25 21  1  0
 13  8  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
M  END
> <name>
MCULE-2597777005

> <smiles>
O=C(NCc1cncc(N2CCCC2=O)c1)c1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.64656

> <delta_g>
-15.472

$$$$
MCULE-9103775678
     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   22.9274   31.5898   58.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7060   30.7044   58.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6029   31.6224   58.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3184   32.7675   57.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2287   33.1073   56.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4712   33.8399   50.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8894   33.6289   52.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5481   33.2660   52.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0118   33.1001   53.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8030   33.3076   54.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1422   33.6790   54.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6681   33.8413   53.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9518   34.2073   53.2964 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9975   30.5376   59.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2629   29.6086   58.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0793   28.2688   58.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4210   27.4555   57.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9509   27.8803   56.5588 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1429   29.1776   56.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7919   30.0602   57.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6541   29.5807   54.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3573   28.5988   53.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366   29.3679   52.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0883   30.7795   53.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5361   30.8783   54.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7798   31.9398   55.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0298   32.4410   58.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2438   32.5203   56.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4651   33.6409   57.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7232   34.0321   56.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5187   32.2680   56.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5015   34.2135   51.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4760   32.8862   50.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8635   34.5749   50.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9115   33.1102   51.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9587   32.8039   53.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7800   33.8429   55.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7834   29.9757   59.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2805   30.9571   59.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4488   27.8697   59.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2704   26.3998   58.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9350   31.1103   56.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2815   28.2126   53.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8285   27.7205   54.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6776   28.9590   51.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4552   29.3155   53.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9360   30.9196   52.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3530   31.5495   52.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 19 20  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
 20 15  1  0
 25 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
M  END
> <name>
MCULE-9103775678

> <smiles>
Cc1ccc(CCC(=O)NCc2ccnc(N3CCCC3=O)c2)cc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.54601

> <delta_g>
-13.275

$$$$
MCULE-3161039055
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.2522   30.8706   52.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6102   29.8434   52.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8001   32.1078   52.7173 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1512   30.8796   54.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4338   31.9168   55.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7189   27.8430   58.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9192   29.3106   57.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6322   29.8982   56.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7874   31.2804   56.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2295   32.0752   57.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5043   31.5000   58.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3409   30.1303   58.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757   29.5981   60.1054 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.0507   32.2274   51.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1034   32.8814   52.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9241   32.7178   54.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8281   33.3215   55.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8632   34.0808   54.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0421   34.2694   53.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1581   33.6510   52.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4188   33.8861   50.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   34.2996   50.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7301   34.5135   48.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0308   34.2965   48.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0202   33.8812   49.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6867   33.6736   50.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211   32.9557   53.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0848   29.8837   54.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2032   31.1384   53.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5377   32.5403   55.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2963   32.5171   54.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6906   27.6357   59.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7696   27.5292   57.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   27.2863   57.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2816   29.2698   55.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3600   33.1582   57.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8485   32.1261   59.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3952   31.2257   51.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8849   32.8476   51.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7362   33.2040   56.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5682   34.5495   55.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3958   34.4563   50.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9573   34.8465   47.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2713   34.4723   47.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4745   33.3109   51.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
 20 15  1  0
 26 21  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-3161039055

> <smiles>
Cc1cc(CCC(=O)NCc2nccnc2-c2cccnc2)ccc1F

> <IC50[nM]>


> <minimizedAffinity>
-10.28312

> <delta_g>
-9.816

$$$$
MCULE-6433230516
     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   19.8432   32.3534   59.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7601   31.6030   59.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9428   32.0782   58.5835 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2288   33.4101   58.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6083   32.8561   57.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0113   31.4455   57.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0700   33.2171   56.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3901   32.9186   55.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1882   33.4216   54.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3161   34.0030   54.6031 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2395   33.8638   55.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8237   33.3232   52.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9049   32.3996   52.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5971   32.3383   51.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1631   33.1520   50.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   34.0580   50.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4366   34.1670   51.8652 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6443   30.0948   59.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0201   29.4351   58.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7852   28.0525   57.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2158   27.4431   56.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8847   28.2112   55.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826   27.4586   54.3775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.1214   29.5834   55.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6908   30.1932   56.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6011   33.7280   57.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1096   34.3138   58.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5225   33.1552   58.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6982   30.9743   56.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5905   30.5995   58.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8523   31.5970   50.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   33.0827   49.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5661   34.7306   49.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6523   29.6784   59.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869   29.8929   60.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0511   27.4439   58.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0293   26.3590   56.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8607   30.1851   54.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8827   31.2763   56.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  9 10  2  0
 10 11  1  0
  5  6  1  0
 25 19  1  0
  6  3  1  0
 11  7  1  0
 17 12  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 24 38  1  0
 25 39  1  0
M  END
> <name>
MCULE-6433230516

> <smiles>
O=C(Cc1ccc(Cl)cc1)N1CC(c2nc(-c3ncccn3)no2)C1

> <IC50[nM]>


> <minimizedAffinity>
-10.19539

> <delta_g>
-13.577

$$$$
MCULE-7332205445
     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   18.3301   32.2395   54.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1280   31.3311   54.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4506   31.5429   54.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418   29.8680   54.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1494   29.2584   56.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0046   27.8813   56.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3767   27.3086   57.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8990   28.1056   58.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0568   29.4860   58.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6695   30.0545   57.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5995   30.3593   59.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2083   29.9414   60.5977 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.9602   30.4096   59.3951 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.1846   31.6541   59.2578 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9768   32.8806   54.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0192   32.9421   52.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3315   33.4027   53.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6950   33.5814   54.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9877   34.0315   54.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4160   34.1422   53.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4035   33.7694   52.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4560   33.7569   51.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5987   32.5594   50.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6813   32.4925   48.9803 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6149   33.6809   48.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4778   34.8781   49.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3986   34.9487   50.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0802   30.7334   54.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6498   29.7840   54.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2722   29.3204   53.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938   27.2464   55.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2580   26.2263   57.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1891   27.6487   59.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7759   31.1386   56.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1410   33.5452   53.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4770   33.1930   54.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1282   31.9317   52.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6475   33.6794   52.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0786   33.4012   55.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5958   34.2704   55.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6469   31.6225   50.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6716   33.6998   47.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4312   35.8120   48.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 10  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 10  5  1  0
 21 17  1  0
 27 22  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
M  END
> <name>
MCULE-7332205445

> <smiles>
O=C(Cc1cccc(C(F)(F)F)c1)NCCn1ccnc1-c1cnccn1

> <IC50[nM]>


> <minimizedAffinity>
-10.73632

> <delta_g>
-8.283

$$$$
MCULE-4994714829
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.4630   32.4950   58.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3699   31.1328   58.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6409   30.7449   59.9827 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4224   29.3876   60.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0299   28.9791   58.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6778   27.7147   58.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3136   27.6079   57.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2957   28.8514   56.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6249   30.0297   56.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9812   30.0459   58.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8867   28.7172   54.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0300   27.8031   54.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8913   28.0012   52.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6424   29.0621   52.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5031   29.8127   53.6601 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1529   32.5938   58.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8685   32.6652   57.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5849   32.5525   57.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9022   32.8180   56.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2694   33.3012   55.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3270   33.6701   54.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3994   34.1781   54.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0360   33.4440   52.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9816   32.6313   52.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7474   32.4575   51.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5592   33.0947   50.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6066   33.9094   50.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8437   34.0853   51.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6088   33.2255   58.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5351   32.7321   57.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7012   26.8271   59.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0341   26.6333   56.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5111   27.0079   54.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2585   27.3788   52.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6837   29.3885   51.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4188   32.5084   56.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6597   33.5480   56.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3585   31.8340   56.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6370   32.4997   54.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6708   34.1980   55.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3365   32.1288   53.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9200   31.8159   50.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3728   32.9542   49.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2463   34.4137   49.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6697   34.7313   52.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 28 23  1  0
 10  2  1  0
 10  5  1  0
 15 11  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-4994714829

> <smiles>
O=C(CCC(=O)c1ccccc1)NCc1nnc2ccc(-c3cccs3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.69947

> <delta_g>
-13.471

$$$$
MCULE-2744473238
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.4688   32.5357   58.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3998   31.1614   58.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6775   30.7535   60.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4626   29.3945   60.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0548   29.0052   58.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6851   27.7486   58.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2988   27.6571   57.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2885   28.9151   56.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6159   30.0935   56.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9958   30.0887   58.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8668   28.7933   54.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0858   27.7537   54.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8760   27.9607   52.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6105   29.3976   52.3561 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2108   29.7417   53.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1629   33.0045   58.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8309   32.7748   57.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   32.6073   57.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8111   32.7160   56.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2408   33.3752   55.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3386   33.7261   54.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4294   34.1618   54.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0951   33.4987   52.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8918   34.0817   51.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6178   33.8420   50.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5488   33.0245   50.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7484   32.4453   51.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191   32.6824   52.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6789   33.2442   59.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5082   32.7937   57.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7131   26.8530   58.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0017   26.6942   56.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6959   26.8819   54.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3023   27.2789   52.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8142   30.6325   54.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2931   32.5320   56.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7354   33.2377   56.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0124   31.6588   56.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5345   32.6815   54.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7335   34.3046   55.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7348   34.7295   52.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2476   34.2998   49.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3373   32.8368   49.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9038   31.8017   50.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3838   32.2256   53.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 18  1  0
 18  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  8  9  2  0
  9 10  1  0
 28 23  1  0
 10  2  1  0
 10  5  1  0
 15 11  2  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END
> <name>
MCULE-2744473238

> <smiles>
O=C(CCC(=O)c1ccccc1)NCc1nnc2ccc(-c3ccsc3)nn12

> <IC50[nM]>


> <minimizedAffinity>
-10.66838

> <delta_g>
-12.404

$$$$
MCULE-7260573260
     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   23.7109   32.8914   56.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0463   33.2307   55.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3539   33.0362   54.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1895   33.5606   53.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3411   34.0586   53.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2483   33.8387   55.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8287   33.5747   52.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0456   33.9122   51.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8976   33.4592   49.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4443   33.3271   49.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8466   34.5421   49.4020 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.3562   32.9843   47.9752 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6872   32.3143   50.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1622   32.2666   51.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3593   32.8990   57.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4809   33.9777   58.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3955   32.2842   57.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0676   32.1144   57.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1733   30.9274   56.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8636   28.2158   55.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163   28.4542   56.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2104   27.4848   57.6929 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6999   28.0200   58.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1018   29.2995   58.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6471   30.0105   59.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8841   29.6351   57.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7168   33.8075   57.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4557   32.1825   57.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0859   34.3758   51.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1900   35.0026   51.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9056   33.3682   51.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3845   34.1985   49.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3690   32.4701   49.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6195   32.5788   50.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8723   31.3215   49.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2939   32.0737   52.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9136   31.4671   51.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2365   31.3764   56.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2604   32.7781   57.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8555   31.7289   58.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1931   30.8916   56.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4278   31.0648   55.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8904   27.7033   55.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7636   29.1782   54.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6006   27.5889   54.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2814   29.5337   60.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7460   29.9675   59.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3206   31.0607   59.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 19  1  0
 19 18  1  0
 18 15  1  0
 15 16  2  0
 15 17  1  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
  4  5  2  0
  5  6  1  0
 26 21  1  0
  6  2  1  0
 14  7  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
M  END
> <name>
MCULE-7260573260

> <smiles>
Cc1noc(C)c1CCC(=O)NCc1nc(C2CCC(F)(F)CC2)no1

> <IC50[nM]>


> <minimizedAffinity>
-10.14734

> <delta_g>
-12.195

$$$$
MCULE-7393684684
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.5282   31.7351   54.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2831   31.2591   54.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3024   31.9971   54.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7825   33.1351   54.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0344   33.7490   52.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8941   33.7618   53.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5063   33.5873   54.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1875   33.3948   54.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2325   33.3703   53.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6773   33.5498   52.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2843   34.9899   47.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5963   34.4970   48.8950 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7828   34.5079   49.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5047   33.9358   51.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7497   33.6231   50.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8054   33.9623   49.1317 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1447   29.7565   55.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4234   29.2787   56.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3209   27.9685   56.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6849   27.8975   58.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152   29.2110   58.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4482   29.7526   59.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6929   31.1264   59.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5114   31.9578   58.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0814   31.4445   57.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8385   30.0643   57.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3088   31.0678   54.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5028   33.7179   55.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1854   33.4493   53.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9646   33.9251   53.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8486   33.2485   56.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9520   33.5338   51.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6977   35.9166   47.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2175   35.1948   47.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6998   34.2341   47.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7549   34.8960   50.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5829   33.1507   50.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1138   29.4737   54.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8936   29.2940   54.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0041   27.1250   56.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7149   26.9866   58.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5928   29.1004   60.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0318   31.5534   60.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7093   33.0355   58.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9378   32.1017   56.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  9 10  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10  5  1  0
 26 18  1  0
 26 21  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-7393684684

> <smiles>
Cn1cc(-c2cncc(CNC(=O)Cn3ccc4ccccc43)c2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.91756

> <delta_g>
-13.866

$$$$
MCULE-2825640013
     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   21.2948   32.4786   55.4007 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1208   31.9776   55.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0388   32.0542   55.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2086   31.3578   57.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3432   32.1975   58.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4297   31.6525   59.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3727   30.2677   59.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2202   29.4204   58.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1354   29.9716   57.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1364   28.0573   58.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4673   27.4082   57.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9115   28.3486   56.9132 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3300   26.6850   56.9635 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4815   26.6075   58.1652 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3105   33.2145   54.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3307   33.8966   51.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2882   34.0085   52.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0354   33.8717   54.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7575   33.6108   54.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7158   33.4781   53.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0216   33.6269   52.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1032   35.1358   47.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5344   34.6222   48.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8495   34.6707   49.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6540   34.0637   50.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8077   33.6913   49.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7328   34.0238   48.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1782   32.3260   55.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3809   33.2883   58.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5433   32.3149   60.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4483   29.8440   60.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0102   29.3099   56.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7938   34.1749   54.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8022   32.6118   53.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3237   34.2232   52.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5270   33.4963   55.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2241   33.5306   51.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4032   35.9696   47.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9767   35.4922   46.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6010   34.3372   46.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8536   35.1072   49.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6739   33.1820   50.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  1  0
 15  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8  9  2  0
 20 21  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
 21 16  1  0
  9  4  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  1  0
 24 41  1  0
 26 42  1  0
M  END
> <name>
MCULE-2825640013

> <smiles>
Cn1cc(-c2cncc(CNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.79065

> <delta_g>
-12.974

$$$$
MCULE-8204416689
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   23.3466   33.1939   56.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2036   33.7688   52.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9325   33.3291   52.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6366   33.1437   54.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6094   33.4076   55.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8527   33.8335   54.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1666   34.0200   53.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0330   35.1196   47.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4656   34.5908   48.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7646   34.5869   50.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5714   33.9796   50.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7434   33.6577   50.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6838   34.0285   48.9865 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0062   32.7024   56.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7372   31.8948   57.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6135   31.4695   58.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2632   31.5873   58.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9371   30.1505   57.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1335   29.1733   58.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6412   29.5179   59.8706 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8255   27.8333   58.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3040   27.4405   57.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0951   28.3946   56.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4067   29.7401   56.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187   30.8597   55.1784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.0664   32.4604   56.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4563   34.1560   57.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1733   33.1309   51.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6398   32.7907   54.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6314   34.0317   55.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3447   35.9610   47.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9073   35.4693   47.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5170   34.3319   47.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7534   34.9888   50.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6135   33.1545   50.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2527   32.9545   56.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9974   31.7892   59.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6876   32.2249   57.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9940   27.0886   59.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0580   26.3844   57.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6835   28.0889   55.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  1 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  5  6  1  0
  6  7  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7  2  1  0
 24 18  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  END
> <name>
MCULE-8204416689

> <smiles>
Cn1cc(-c2ccc(CNC(=O)Cc3c(F)cccc3Cl)cn2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.35666

> <delta_g>
-12.458

$$$$
MCULE-4177357152
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   22.0259   32.6432   56.8174 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8489   31.8299   57.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7901   31.3808   58.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3006   33.2816   56.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1124   33.7143   52.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8317   33.3326   52.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5596   33.1599   54.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5685   33.3692   55.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8168   33.7490   54.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1099   33.9152   53.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0691   35.0626   47.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4528   34.5521   48.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6950   34.5368   50.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4748   33.9504   51.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6876   33.6566   50.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6777   34.0257   49.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4074   31.4751   58.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9830   30.0726   57.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1689   29.0368   58.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8442   27.7241   58.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3331   27.4254   57.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1290   28.4331   56.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6182   28.1068   54.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4097   29.0897   54.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   30.4138   54.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2014   30.7550   55.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4415   29.7799   56.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2450   32.7966   56.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0973   32.6938   57.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2773   34.2977   56.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0464   33.1696   52.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5532   32.8597   54.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6175   33.9258   55.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4128   35.9357   47.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9689   35.3603   47.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5330   34.2810   47.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6686   34.9158   50.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5481   33.1751   50.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2778   31.5722   59.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7756   32.1666   57.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5756   29.2680   59.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9909   26.9229   59.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0856   26.3835   56.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3793   27.0589   54.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0179   28.8173   53.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5325   31.1952   53.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4161   31.8107   55.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8  9  1  0
  9 10  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10  5  1  0
 27 18  1  0
 27 22  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-4177357152

> <smiles>
Cn1cc(-c2ccc(CNC(=O)Cc3cccc4ccccc34)cn2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-11.0206

> <delta_g>
-14.705

$$$$
MCULE-8175528148
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   20.3445   31.6026   54.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0998   31.1689   54.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460   31.9232   54.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6258   33.0149   54.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8967   33.6847   52.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5428   33.4414   52.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0832   33.2504   53.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0017   33.3310   55.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3291   33.5769   54.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7932   33.7517   53.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2620   34.9310   47.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5562   34.4486   48.9837 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7160   34.4338   50.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4257   33.8848   51.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6920   33.6053   50.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7760   33.9480   49.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9983   29.6737   54.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3355   29.3338   56.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2412   28.0643   56.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6250   28.0862   58.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9558   29.3555   58.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950   29.7695   59.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6874   31.1315   59.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5426   32.0121   58.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0958   31.5603   57.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7939   30.1958   57.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0744   30.9170   54.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3567   33.4964   55.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0360   33.4421   53.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8424   33.3997   51.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6777   33.2020   56.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0482   33.6332   55.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6904   35.8683   47.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2024   35.1140   47.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6688   34.1787   47.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6754   34.7895   50.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5214   33.1530   51.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9715   29.3443   54.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7051   29.1659   54.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5059   29.0664   60.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0374   31.5167   60.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7832   33.0768   58.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9847   32.2562   56.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
  5  6  2  0
  6  7  1  0
  7  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 10  5  1  0
 26 18  1  0
 26 21  1  0
  1 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END
> <name>
MCULE-8175528148

> <smiles>
Cn1cc(-c2cc(CNC(=O)Cc3noc4ccccc34)ccn2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.65366

> <delta_g>
-11.435

$$$$
MCULE-6838254622
     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   21.3085   32.7402   54.1596 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   31.8542   54.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1189   31.0167   53.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1587   32.9165   53.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8414   33.9614   51.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5700   33.8093   52.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5906   34.1430   53.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2030   33.9284   54.8721 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9527   33.4688   54.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4874   33.3829   53.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2751   31.9269   55.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7970   31.4191   56.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3595   32.3559   57.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8177   31.9638   58.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7165   30.6315   59.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1633   29.6699   58.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0611   28.3329   58.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5066   27.3614   57.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0563   27.7136   56.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1603   29.0370   56.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7029   30.0498   57.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4930   33.2844   55.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7168   33.6638   52.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2611   31.9640   52.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7932   34.4948   51.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9058   32.9679   50.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0276   34.5349   50.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3513   33.1882   55.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9830   32.9794   55.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4412   31.2614   55.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4377   33.4107   57.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2595   32.7052   59.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0756   30.3286   60.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4245   28.0486   59.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4261   26.3200   58.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6175   26.9508   55.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8109   29.2981   55.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10  6  2  0
 21 12  1  0
 21 16  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
M  END
> <name>
MCULE-6838254622

> <smiles>
Cc1oncc1CNC(=O)Cc1cccc2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.83151

> <delta_g>
-10.185

$$$$
MCULE-3955757682
     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   16.8366   31.5658   53.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375   30.5502   53.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8829   29.6340   52.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4936   28.6432   51.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0959   28.4726   51.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7131   29.8188   51.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3774   27.3405   51.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4276   26.0720   51.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0714   25.0393   51.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1213   23.8309   51.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5891   23.6271   49.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0012   24.6959   49.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965   25.9158   49.9522 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8608   30.2456   54.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2268   30.9328   55.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4069   31.9047   55.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2190   32.2449   56.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2766   33.1464   56.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5352   33.7259   54.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7346   33.4087   53.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6781   32.5080   54.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4364   29.8861   56.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1372   28.5388   56.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3402   27.5620   57.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8462   27.9169   58.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1528   29.2483   58.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9532   30.2264   57.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2630   29.0379   51.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0678   27.7907   52.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9518   28.2930   50.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7630   30.6886   51.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7103   30.0093   52.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239   27.4626   52.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5209   25.1763   52.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6234   22.9879   51.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626   24.5600   48.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9683   29.1577   54.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5386   30.6313   53.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3699   31.5665   55.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0205   31.7968   57.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9069   33.3991   57.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3702   34.4327   54.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9344   33.8678   52.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0481   32.2664   53.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7381   28.2496   55.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1002   26.5106   56.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0035   27.1473   59.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5529   29.5298   59.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2035   31.2746   57.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5  6  1  0
 21 16  1  0
 27 22  1  0
  6  3  1  0
 13  8  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END
> <name>
MCULE-3955757682

> <smiles>
O=C(CC(c1ccccc1)c1ccccc1)N1CC(Nc2ccncn2)C1

> <IC50[nM]>


> <minimizedAffinity>
-10.59254

> <delta_g>
-11.82

$$$$
MCULE-1854066953
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   24.0667   33.8618   51.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0724   34.0749   52.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8359   33.8803   54.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5554   33.4589   54.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0653   33.1956   55.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7697   32.8132   55.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4090   32.8119   54.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404   33.2248   53.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7863   33.4204   52.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3507   34.2922   49.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4096   34.0922   50.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5837   34.1260   50.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5699   34.6820   48.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8132   35.2551   46.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2103   35.4557   47.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0635   34.5667   47.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2906   35.1972   47.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0543   36.4699   47.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7903   36.6269   46.7690 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9653   32.4476   56.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329   31.6410   56.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7419   30.2653   57.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2224   30.0759   58.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2104   28.8061   58.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7149   27.7171   58.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2302   27.8962   56.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2412   29.1648   56.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0692   34.4025   52.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6125   34.0500   55.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0033   33.2348   51.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3881   34.1617   50.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9008   33.8117   47.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3466   35.4590   48.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2462   35.1737   47.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   36.1083   46.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6916   34.3303   46.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8223   33.5507   48.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8275   37.2456   47.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5835   31.8445   57.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6348   33.3704   57.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8311   32.1762   56.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7408   31.5259   55.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   30.9330   58.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5925   28.6648   59.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7064   26.7167   58.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8385   27.0367   56.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8545   29.3017   55.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 13 10  1  0
 10 11  1  0
 11 12  2  0
 11  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
  9  1  1  0
  8  4  1  0
 27 22  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
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 23 43  1  0
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 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-1854066953

> <smiles>
Cn1cc(CNC(=O)c2ccc3oc(CCc4ccccc4)nc3c2)cn1

> <IC50[nM]>


> <minimizedAffinity>
-10.65333

> <delta_g>
-11.86

$$$$
MCULE-9731084525
     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   22.1982   32.4388   57.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2779   33.2195   58.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4648   32.4025   58.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9494   31.1823   58.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0483   31.1260   57.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3567   32.7882   56.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9057   33.3539   55.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6759   33.2958   50.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4706   34.2878   50.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0508   33.7371   52.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9812   33.3142   53.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1107   33.5682   54.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1573   33.9968   54.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7941   32.7420   52.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0503   32.2913   50.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0722   32.9806   48.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7887   33.9394   49.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5672   34.9962   48.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4626   29.9048   59.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9474   28.9597   58.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8336   27.5864   58.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3323   27.0894   57.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1092   28.1113   56.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6034   28.0731   54.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4786   29.2863   54.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8445   30.4878   54.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3480   30.5080   56.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   29.2980   56.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9575   31.8837   56.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9505   33.5559   57.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3951   34.3147   55.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2162   32.6439   54.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3037   34.6222   50.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7924   35.1121   51.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6946   32.8740   51.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6317   34.5334   52.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4648   31.8697   52.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0279   33.5306   52.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7090   31.4108   50.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0589   32.0903   50.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5128   32.2320   48.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3755   33.5486   47.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8144   32.4734   47.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9868   34.4050   49.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0715   35.6808   48.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3173   34.5002   47.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8711   35.5655   47.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2933   29.4206   59.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6272   30.1420   59.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1008   26.9942   59.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1486   26.0933   56.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144   27.1221   54.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0854   29.2919   53.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7369   31.4303   54.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6344   31.4612   56.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  1  0
 17  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  7  1  0
  7  6  1  0
  6  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  4  5  1  0
 11 14  1  0
 14 15  1  0
 15  8  1  0
  5  1  1  0
 28 20  1  0
 28 23  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END
> <name>
MCULE-9731084525

> <smiles>
CC(C)N1CCN(C(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.30191

> <delta_g>
-16.493

$$$$
MCULE-7721027651
     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   18.8015   29.9993   55.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9443   29.3828   54.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8048   30.2845   53.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5097   31.4405   53.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1525   31.2407   54.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6512   30.3894   59.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1071   29.5227   58.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0189   28.1473   58.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5096   27.3706   57.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1023   27.9842   56.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2184   29.3689   56.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7168   30.1376   57.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259   30.0070   52.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7211   30.7702   51.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6365   30.1694   52.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6243   31.9026   51.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1182   32.2049   55.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8910   33.0218   54.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3135   32.8888   54.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0575   33.1889   53.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6193   32.9100   51.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4182   33.2402   50.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6640   33.8301   51.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1211   34.0762   52.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3300   33.7451   53.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8319   34.0168   54.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3812   29.9593   60.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7464   30.4448   59.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2251   31.3999   59.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3460   27.6820   59.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4291   26.2795   57.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6962   27.3876   55.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6369   30.2875   51.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795   28.9350   52.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7205   30.6403   52.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7362   29.2463   52.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5596   32.8990   55.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8544   31.6169   55.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6078   32.6738   53.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6340   34.0816   54.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6426   32.4292   51.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0636   33.0344   49.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2876   34.1020   50.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1099   34.5336   52.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1108   33.6264   55.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8038   33.5216   54.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9487   35.1013   54.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  1  0
  1  2  1  0
  2  3  2  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  3  4  1  0
  4  5  2  0
  5 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 11 12  2  0
 12  7  1  0
  5  1  1  0
 25 20  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
M  END
> <name>
MCULE-7721027651

> <smiles>
Cc1cccc(-n2nc(CC(N)=O)nc2CCOc2ccccc2C)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.68892

> <delta_g>
-11.444

$$$$
MCULE-1734472056
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   20.2876   30.0754   59.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1828   29.1553   60.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8497   29.9935   57.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9482   31.3985   59.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1285   32.9134   56.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7753   33.2154   56.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0790   32.7398   57.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7188   31.9573   58.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0744   31.6617   58.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7753   32.1424   57.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4344   32.8223   52.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6064   33.3916   53.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6199   33.9710   53.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5413   34.2656   53.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1226   33.8821   55.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8785   33.3623   54.9896 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6020   28.6971   57.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1191   28.9415   55.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1638   30.1297   55.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4213   29.9403   53.6724 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0766   28.2846   54.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5067   27.8927   55.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3385   27.4301   53.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2135   27.6935   51.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215   26.8920   50.8652 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9740   25.7892   51.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0902   25.5101   52.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   26.3224   53.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6998   30.8513   57.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6400   31.2429   60.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1600   32.1173   59.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2534   33.8310   55.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0133   32.9849   57.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5943   31.0462   58.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8461   31.9144   56.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7044   32.4677   53.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9705   33.5954   52.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7553   31.9797   52.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5298   28.1064   57.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8562   28.1348   57.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6117   31.0630   55.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6982   28.5940   51.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4178   25.0907   50.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6255   24.5939   53.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  4  1  1  0
  1  2  2  0
  1  3  1  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21 22  2  0
  8  9  1  0
  9 10  2  0
 16 12  1  0
 10  5  1  0
 22 18  1  0
 28 23  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 24 42  1  0
 26 43  1  0
 27 44  1  0
M  END
> <name>
MCULE-1734472056

> <smiles>
Cc1nnnn1-c1ccc(CC(=O)NCc2csc(-c3cnccn3)n2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.65004

> <delta_g>
-10.874

$$$$
MCULE-6999149638
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   24.2411   33.8946   51.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0906   34.0548   53.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5854   33.8434   54.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2514   33.4695   54.3843 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4650   33.1916   55.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2519   32.8616   55.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2200   32.9317   53.7046 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4132   33.2965   53.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9467   33.5246   51.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6080   35.1555   47.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9436   34.6431   48.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1423   34.1375   48.7554 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0177   33.7864   50.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7352   34.1144   50.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0536   34.6479   49.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9238   33.2463   56.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9836   32.5161   57.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3211   31.3505   58.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4555   30.8789   58.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1742   30.6482   59.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3862   29.7125   58.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1642   28.3833   58.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4310   27.5190   57.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9227   27.9808   56.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2188   27.1504   55.7666 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1348   29.2911   56.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8679   30.1587   56.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1443   34.3491   52.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2182   33.9644   55.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3037   33.3997   51.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0077   36.0721   47.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5343   35.3805   46.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0316   34.3963   46.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9209   32.7893   56.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9825   34.2920   57.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0265   32.8822   57.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5881   30.0654   59.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4783   31.4319   59.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5705   28.0218   59.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2565   26.4789   58.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7272   29.6426   55.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0402   31.1961   56.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 14 15  2  0
 15 11  1  0
  9  1  2  0
  8  4  1  0
 27 21  1  0
  2 28  1  0
  3 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 22 39  1  0
 23 40  1  0
 26 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-6999149638

> <smiles>
Cc1noc(-c2ccn3c(CNC(=O)Cc4ccc(F)cc4)nnc3c2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.5753

> <delta_g>
-11.297

$$$$
MCULE-1410318412
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.8437   31.4008   53.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0992   32.7263   53.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2336   33.5150   54.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5081   33.1973   53.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9646   33.4368   52.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2711   33.8852   52.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1300   34.0914   53.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6878   33.8423   54.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3854   33.3920   54.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9806   33.0675   56.3307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   24.7135   34.1253   50.7168 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8269   33.6246   50.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8969   34.0678   48.8522 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8181   34.8840   48.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1236   34.9127   49.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4944   30.8634   53.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7553   31.2398   54.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6843   27.2766   57.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5950   28.6427   57.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1137   29.0200   56.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1769   30.3972   55.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7240   30.8660   57.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0267   32.1472   57.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5721   32.2725   58.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8176   31.1450   59.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5263   29.8641   59.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9793   29.7492   57.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6282   30.7737   53.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2827   33.2686   51.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1554   34.4502   52.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3737   34.0027   55.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5581   32.9469   50.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1973   35.4879   49.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5481   29.7669   53.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9377   31.2922   52.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6752   31.1071   54.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9996   32.2861   55.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6852   27.2627   58.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8216   26.7052   57.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6140   26.8224   57.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7406   28.3424   55.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8349   33.0427   57.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8089   33.2707   59.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2472   31.2632   60.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7198   28.9726   59.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 19  1  0
  9  4  1  0
 27 22  1  0
 15 11  1  0
  1 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END
> <name>
MCULE-1410318412

> <smiles>
Cn1cc(CCNC(=O)c2cc(-n3cnnc3)ccc2Cl)c2ccccc21

> <IC50[nM]>


> <minimizedAffinity>
-11.23635

> <delta_g>
-12.993

$$$$
MCULE-5386583123
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   24.0141   32.4402   57.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3707   32.9987   56.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0468   33.3623   56.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9315   33.3118   55.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3472   33.1678   53.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3046   33.6108   53.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3971   33.9988   53.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1699   33.8190   55.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3907   33.7470   51.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2421   33.8533   50.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3539   33.9827   49.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6193   34.0030   48.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7531   33.9042   49.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6133   33.7790   50.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3324   33.0073   57.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7614   31.6188   57.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8283   30.7283   58.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2640   29.4760   58.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449   29.0643   57.6436 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5771   29.9209   56.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   31.2020   56.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8855   29.4072   55.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2784   30.2314   54.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6323   29.6820   53.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6068   28.3063   53.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1763   27.4653   54.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7988   28.0344   55.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5623   33.8956   56.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3444   32.7843   53.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2479   33.8348   51.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4575   34.0666   48.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7046   34.1052   47.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5293   33.6969   51.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0240   33.0483   58.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5055   33.7187   58.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3172   31.0143   59.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3228   28.7735   59.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0555   31.8865   55.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3121   31.3240   54.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1547   30.3289   52.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0944   27.8764   52.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2745   27.3577   55.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 20 21  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  7  1  0
  7  8  1  0
 21 16  1  0
  8  4  2  0
 27 22  1  0
 14  9  1  0
  3 28  1  0
  5 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 27 42  1  0
M  END
> <name>
MCULE-5386583123

> <smiles>
O=C(NCc1ccnc(-c2cccnc2)c1)c1cc(-c2cccnc2)on1

> <IC50[nM]>


> <minimizedAffinity>
-10.67721

> <delta_g>
-10.303

$$$$
MCULE-3116047500
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   23.1524   31.9753   58.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7570   31.7888   58.9293 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6985   32.5878   59.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2023   33.7942   58.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   33.8020   58.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8307   32.5277   58.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6249   30.3447   59.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2852   27.8697   54.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9119   28.5021   55.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1554   27.7466   56.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7091   28.3426   57.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0104   29.7122   57.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7665   30.4649   56.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2125   29.8677   55.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8109   32.8110   56.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9012   33.1242   55.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6629   33.4185   54.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2752   33.3670   53.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4115   33.7565   52.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4505   34.0460   53.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9555   33.8201   54.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4552   33.8424   51.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6636   33.6677   50.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6649   33.7566   49.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5616   34.0040   48.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4046   34.1704   49.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3004   34.0999   50.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8162   31.9596   58.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9887   30.9617   57.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6179   34.7172   59.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9883   30.1207   59.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6357   29.9271   59.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5445   27.1223   54.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7878   28.6438   53.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0637   27.3794   53.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9090   26.6746   56.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9106   27.7317   58.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0140   31.5366   56.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0111   30.4764   54.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1382   33.7641   57.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6431   32.2080   56.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2515   32.2560   55.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3180   34.0220   56.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5937   33.4640   51.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6200   33.6176   48.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4917   34.3738   48.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3305   34.2433   50.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  7  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 19 20  2  0
 20 21  1  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  6  2  1  0
 21 17  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-3116047500

> <smiles>
Cc1ccc(Cn2ncnc2CCCc2nc(-c3ccncc3)no2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.6628

> <delta_g>
-15.144

$$$$
MCULE-8093238000
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   20.6726   31.3324   52.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3494   30.4372   52.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1110   32.5794   52.9917 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4313   33.0705   52.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1512   33.3583   54.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4543   33.8510   54.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0538   34.0676   52.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3484   33.7927   51.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0359   33.2867   51.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8972   33.9927   50.3458 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2352   33.8497   50.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4620   34.1279   48.8739 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3031   34.4293   48.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3348   34.3351   49.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9060   34.5347   48.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1862   31.1373   52.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8251   31.1462   54.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7365   30.4040   59.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1692   29.6229   58.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9652   28.2284   58.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4038   27.4797   57.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0526   28.1540   56.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4845   27.5794   55.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288   28.6766   54.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8445   28.5831   53.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8055   29.8362   54.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2455   29.5139   56.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7886   30.2810   57.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3851   33.2267   53.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6924   33.1972   55.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0162   34.0715   54.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0819   34.4549   52.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4736   33.0564   50.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3331   34.6147   49.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7844   35.4585   48.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5359   33.6795   48.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8860   30.1718   52.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6573   31.9713   52.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8260   31.5933   54.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6077   31.7238   54.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4080   29.9517   60.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8351   30.3883   59.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3817   31.4439   59.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2533   27.7243   59.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2490   26.3949   57.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9187   31.3672   57.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8  9  2  0
 26 27  1  0
 27 28  2  0
 28 19  1  0
 27 22  1  0
  9  4  1  0
 14 10  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 28 46  1  0
M  END
> <name>
MCULE-8093238000

> <smiles>
Cc1ccc2oc(=O)n(CCC(=O)Nc3cccc(-n4nnnc4C)c3)c2c1

> <IC50[nM]>


> <minimizedAffinity>
-11.39448

> <delta_g>
-14.731

$$$$
MCULE-9716192885
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   22.5619   33.0361   55.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1782   32.8497   57.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3851   32.8745   57.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3587   33.1127   53.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8843   33.3721   52.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2036   33.8364   52.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9909   34.0390   53.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4651   33.7794   54.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1561   33.3176   54.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7185   34.0930   50.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1359   34.7335   49.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9733   34.7479   48.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0991   34.1053   49.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9580   33.7038   50.3911 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5965   31.6043   52.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0832   32.6576   53.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1673   32.5626   58.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1610   31.1036   58.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7799   30.5656   59.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1161   29.7357   57.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7101   30.3312   56.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1121   29.5630   55.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9189   28.2024   55.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464   27.4653   55.0211 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3114   27.5946   57.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9103   28.3604   58.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5347   32.9599   55.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2626   33.2121   51.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0239   34.4026   53.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0890   33.9407   55.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1250   35.1672   49.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2191   30.7876   53.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7818   31.9824   52.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4125   31.2290   52.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4038   33.2000   59.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1708   32.7732   57.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5465   30.4819   57.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7862   31.0604   59.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   29.9419   59.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1342   31.4386   59.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8643   31.4090   56.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7958   30.0312   54.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1510   26.5166   57.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2226   27.8838   59.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  9  4  1  0
 26 20  1  0
 14 10  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-9716192885

> <smiles>
COc1cc(-n2cnnn2)ccc1NC(=O)CCCc1ccc(F)cc1

> <IC50[nM]>


> <minimizedAffinity>
-11.03502

> <delta_g>
-14.991

$$$$
MCULE-2590467335
     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   20.3020   32.0289   53.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3440   31.8263   52.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2858   32.6392   54.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5406   33.1380   54.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8945   33.3214   52.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1589   33.8219   52.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0631   34.1375   53.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7208   33.9611   54.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4630   33.4621   55.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5519   34.0211   50.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7106   33.8047   50.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5497   34.1572   49.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3049   34.5636   48.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   35.0540   47.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6057   34.5074   50.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0227   33.2515   56.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8979   32.5684   57.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0618   31.6639   54.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7997   29.7923   57.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0798   31.1559   57.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5887   31.7355   59.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8336   31.9490   56.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3935   31.1082   55.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3659   29.7966   56.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9486   28.6858   55.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5085   27.3197   57.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9547   28.6220   58.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0750   32.7451   55.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1726   33.0702   51.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0577   34.5301   53.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4433   34.2158   55.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7154   35.6471   48.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2576   35.6828   47.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2458   34.1986   47.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6132   32.7906   58.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8263   31.4849   57.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9315   32.9010   57.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4842   30.9203   53.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4759   32.5810   54.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1298   31.2128   59.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6816   31.6190   59.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3318   32.8042   59.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6261   27.8275   55.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146   29.0196   54.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7961   28.3879   54.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2580   26.5885   58.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6228   27.5055   57.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221   26.9233   57.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485   28.7947   59.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0227   28.5265   58.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 27 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 18  1  0
 18  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 16  1  0
 16 17  1  0
 23 24  1  0
 24 25  1  0
 24 19  2  0
  9  4  1  0
 15 10  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
M  END
> <name>
MCULE-2590467335

> <smiles>
CCc1c(C)nn(CC(=O)Nc2cc(-c3nnc(C)o3)ccc2OC)c1C

> <IC50[nM]>


> <minimizedAffinity>
-10.63876

> <delta_g>
-15.122

$$$$
MCULE-6656346887
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   20.5857   31.0615   52.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3533   30.1466   52.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9388   32.3707   52.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2404   32.9081   52.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8823   33.1970   54.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1723   33.7313   54.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8395   33.9866   52.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2164   33.7090   51.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9128   33.1671   51.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8381   33.9429   50.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1856   33.8052   50.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4841   34.0951   48.9641 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3649   34.4111   48.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3479   34.3145   49.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9436   34.5569   48.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0756   30.8732   52.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4136   31.1742   53.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8401   28.2765   53.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4203   28.6997   54.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6037   27.7454   55.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1891   28.0840   56.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4709   27.3194   57.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0743   28.1719   58.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1943   29.4325   58.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6149   29.3898   56.9566 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4142   30.4321   56.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9371   31.7764   56.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7702   30.1688   54.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1620   33.0270   52.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3713   33.0036   54.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6697   33.9541   54.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8561   34.4065   52.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4121   32.9425   50.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3282   34.6631   49.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8808   35.4792   48.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5753   33.7090   48.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564   29.8291   52.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6632   31.5910   51.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3221   31.1688   53.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7819   32.1552   54.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9619   27.6359   53.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5395   29.1689   52.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5980   27.7177   52.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4418   27.8411   59.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9573   31.8282   57.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9552   31.9162   56.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2811   32.5674   56.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 17  1  0
 17 16  1  0
 16  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  8  9  2  0
 28 19  1  0
  9  4  1  0
 25 21  1  0
 14 10  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 23 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-6656346887

> <smiles>
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc(-n2nnnc2C)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.59646

> <delta_g>
-13.229

$$$$
MCULE-2763567934
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.1476   32.1575   52.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6521   31.0871   51.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2324   30.5105   50.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3609   33.6380   53.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1100   33.0194   53.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4011   32.7893   52.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9541   33.1904   51.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2091   33.8146   51.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9062   34.0360   52.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7813   34.2239   49.9844 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2506   35.0020   48.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1313   35.1333   48.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2310   34.4240   48.4216 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0323   33.8683   49.6083 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6181   33.5783   55.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1438   33.9100   54.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2335   30.6888   52.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1461   30.1832   53.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7363   30.8834   54.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4717   30.1585   55.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7558   29.0198   55.4827 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5547   29.0417   54.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8011   27.9193   53.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8426   30.4029   57.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9676   29.3201   58.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3163   29.5244   59.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5436   30.8156   59.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4243   31.9015   58.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0765   31.6965   57.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5183   32.5405   53.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6752   32.7089   54.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4030   33.0159   50.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8902   34.5270   52.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2444   35.4463   48.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2714   33.9905   56.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6088   34.0035   56.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5674   32.4843   56.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5805   31.5685   52.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9191   29.8765   51.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3838   27.2978   54.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9828   28.3117   52.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4741   27.3104   52.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7887   28.2977   57.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113   28.6659   60.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8170   30.9778   60.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6040   32.9214   59.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9852   32.5591   56.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  9  2  0
  9  4  1  0
 22 18  2  0
 14 10  1  0
 29 24  1  0
  1 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
M  END
> <name>
MCULE-2763567934

> <smiles>
COc1cc(NC(=O)Cc2nc(-c3ccccc3)oc2C)cc(-n2cnnn2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.66511

> <delta_g>
-15.87

$$$$
MCULE-8525146892
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.7128   31.6220   56.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7077   30.2215   56.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2469   29.9908   58.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2534   28.7088   58.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7216   27.6460   58.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1732   27.8631   56.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1519   29.1484   56.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6341   29.4609   55.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928   28.7834   53.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0826   28.0321   53.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5172   26.8923   53.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4945   26.1969   53.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   26.6371   51.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5659   27.7790   51.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5873   28.4770   51.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9258   33.1161   57.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9208   32.4275   56.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0167   32.3027   56.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2182   33.0734   56.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8982   33.4007   54.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1682   33.8277   54.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3859   34.0257   53.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2225   33.6961   52.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2777   33.3030   53.7538 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   33.7847   51.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2221   32.5469   50.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2586   33.6332   50.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8020   32.1403   56.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7530   31.5376   55.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6678   30.8296   58.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6780   28.5374   59.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7329   26.6321   58.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7555   27.0180   56.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6374   29.5131   53.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9795   28.0872   54.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8819   26.5436   54.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0599   25.3002   53.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2230   26.0832   51.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1890   28.1305   50.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0069   29.3826   51.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9838   31.6526   55.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9505   34.0071   56.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9019   32.4784   56.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2570   34.5385   51.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4546   31.5843   51.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6099   32.0260   49.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2498   33.4656   50.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7190   34.2364   49.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 17  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 23 24  2  0
  7  2  1  0
 15 10  1  0
 24 20  1  0
 27 25  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
M  END
> <name>
MCULE-8525146892

> <smiles>
O=C(Cc1ccccc1OCc1ccccc1)NCc1noc(C2CC2)n1

> <IC50[nM]>


> <minimizedAffinity>
-10.62747

> <delta_g>
-10.55

$$$$
MCULE-5227506864
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   23.4698   32.3225   58.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6391   32.8912   57.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8742   33.3067   56.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2664   33.2371   58.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2142   32.3221   57.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1891   31.0082   58.3123 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5707   30.7392   59.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5064   29.4556   59.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0308   28.8723   58.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7628   27.5223   58.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2859   27.1693   57.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0802   28.1411   56.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3409   29.4933   56.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8161   29.8256   57.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381   33.0900   55.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0248   33.4056   54.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8590   33.0982   53.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7702   33.3739   52.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8520   33.9563   51.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0244   34.2571   52.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1066   33.9784   53.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7399   34.2268   50.2197 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8431   33.7212   49.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0647   34.2209   48.1134 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1257   35.0449   48.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5750   35.0884   49.5838 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1219   33.7910   55.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2578   33.1188   59.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0335   34.2774   58.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2261   32.7885   57.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4678   32.1874   56.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8919   31.5044   60.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9244   26.7546   59.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0709   26.1145   56.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7058   27.8381   55.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1797   30.2612   55.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9008   33.7411   56.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4232   32.0339   55.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0070   32.6365   54.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8473   33.1330   51.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8793   34.7119   51.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0321   34.2117   54.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0493   32.9979   49.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5826   35.6363   47.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 20  1  0
 20 21  2  0
 14  6  1  0
 21 16  1  0
 14  9  1  0
 26 22  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
M  END
> <name>
MCULE-5227506864

> <smiles>
O=C(CCn1cnc2ccccc21)NCc1ccc(-n2cncn2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.25956

> <delta_g>
-9.024

$$$$
MCULE-7360592218
     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   20.3384   32.1220   58.6339 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5904   28.9057   57.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9685   29.8451   58.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9490   31.1255   57.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5625   31.5402   56.5465 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1846   30.6089   55.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1974   29.2496   55.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7420   28.2330   54.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6730   28.7778   53.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9927   30.1398   53.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7995   31.1373   54.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3975   26.6440   56.8812 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6201   27.4511   57.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0972   27.2984   58.9298 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3817   26.8768   57.6615 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2713   33.1081   58.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7071   32.5820   58.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3770   32.9190   56.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9062   32.9111   55.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0056   33.3012   54.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1054   33.5243   55.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6889   33.2766   56.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9477   33.4423   53.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8381   32.9791   52.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8093   33.1259   51.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8838   33.7282   50.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9485   34.1611   51.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0053   34.0324   52.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9907   32.1632   59.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4455   27.3875   54.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7213   27.9337   55.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6933   28.8772   53.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0894   28.0802   52.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9233   30.4972   52.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847   30.0466   53.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7180   31.3858   53.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630   32.0199   54.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9796   33.3559   57.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2335   33.9987   58.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2624   33.0384   58.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6864   31.4881   58.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9981   32.5049   53.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9449   32.7687   50.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8885   33.8576   49.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7981   34.6379   50.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13  2  1  0
  2  3  2  0
  3  4  1  0
  4  1  1  0
  1 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
 21 22  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7  2  1  0
 22 18  1  0
 11  6  1  0
 28 23  1  0
  1 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END
> <name>
MCULE-7360592218

> <smiles>
FC(F)(F)c1nc(NCCc2nc(-c3ccccn3)no2)nc2c1CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.63861

> <delta_g>
-8.537

$$$$
MCULE-1881087529
     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   21.2409   32.5995   54.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2923   31.8795   53.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3695   31.5613   52.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4261   33.4193   55.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6789   33.9118   54.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0062   34.0782   53.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0803   33.7547   52.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8188   33.2622   52.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4877   33.0922   54.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4121   33.9227   50.9555 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6078   34.3830   49.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614   34.4014   48.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5289   33.9467   49.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6081   33.6656   50.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9285   32.6532   57.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0008   33.2233   56.3387 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0373   31.5575   54.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   30.6492   55.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1246   29.2776   55.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4758   28.8137   57.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4372   27.4244   57.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8737   29.8577   57.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   29.8740   59.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6617   31.1070   59.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5523   32.2836   58.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1015   32.2568   57.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7554   31.0253   57.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0061   32.8058   55.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4132   34.1707   55.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9975   34.4658   53.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0840   33.0076   51.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5600   34.6936   50.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5071   33.2783   50.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5996   32.8553   58.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9816   31.5664   57.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9221   33.0968   57.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6158   32.5000   54.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3455   31.0328   53.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7704   28.6627   54.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4354   27.3586   58.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5256   26.9539   57.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3212   26.9040   57.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4093   28.9433   59.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0188   31.1475   60.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8225   33.2433   59.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0171   33.1914   57.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9  4  1  0
 27 18  1  0
 14 10  1  0
 27 22  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
 11 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END
> <name>
MCULE-1881087529

> <smiles>
COc1ccc(-n2cnnc2)cc1NC(=O)Cc1cn(C)c2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.75942

> <delta_g>
-13.555

$$$$
MCULE-3767008175
     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   22.9497   33.5226   54.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3986   33.2768   53.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1753   33.4168   51.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5122   33.8042   52.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0655   34.0514   53.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2869   33.9116   54.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6015   32.8448   57.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4613   33.0400   56.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1026   33.3624   55.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2772   32.9919   57.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8546   31.5931   58.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9575   31.1699   59.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5788   29.8782   59.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0992   29.0375   58.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9891   29.4415   57.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3537   30.7086   57.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4950   28.4636   56.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2962   27.4002   57.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6871   27.7551   59.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1553   33.9027   50.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4362   33.4963   49.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9675   34.7069   48.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6198   35.7511   48.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7481   34.5752   48.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1074   33.2836   47.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6074   33.4380   47.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3631   34.4065   46.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8623   35.6911   47.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3726   35.6455   47.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3454   32.9708   53.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7272   33.2193   51.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1187   34.3579   53.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7358   34.1110   55.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0965   33.5017   55.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5506   33.5375   58.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4248   33.4459   57.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3410   31.8671   60.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6612   29.5450   60.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2550   31.0171   56.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2293   27.1327   57.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9339   26.5600   57.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0892   32.8704   49.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5490   32.9322   50.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5835   32.8282   47.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2302   32.6476   48.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1985   32.4674   47.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1199   33.7808   48.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6467   36.4230   46.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3680   35.9804   47.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8803   35.4759   46.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6752   36.6046   47.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  8  9  1  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  4  5  1  0
  5  6  2  0
 16 11  1  0
  6  1  1  0
 19 14  1  0
 29 24  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
 21 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END
> <name>
MCULE-3767008175

> <smiles>
O=C(Cc1ccc2c(c1)OCO2)Nc1ccc(OCC(=O)N2CCOCC2)cc1

> <IC50[nM]>


> <minimizedAffinity>
-10.27632

> <delta_g>
-11.095

$$$$
MCULE-2188699675
     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   21.0626   32.6047   54.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   31.6016   53.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7613   30.9332   52.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1836   33.3471   54.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4805   33.8253   54.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9634   34.0452   53.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1624   33.7925   52.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8580   33.3112   52.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3635   33.0871   53.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6533   34.0179   50.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8293   33.7592   50.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7655   34.1696   49.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5551   34.6502   48.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9367   35.2246   47.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7855   34.5899   50.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4669   32.6347   57.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6084   33.0962   56.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9899   31.4033   53.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7158   29.9365   54.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1509   29.5919   55.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0703   28.2581   56.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4485   27.9240   57.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8969   28.9384   58.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9748   30.2391   57.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6092   30.5991   56.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4380   31.0832   58.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6559   30.1611   59.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3027   28.7995   59.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5694   33.0619   54.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1238   34.0295   55.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9874   34.4222   53.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2163   33.1076   51.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1602   35.9459   47.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7051   35.7367   47.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4826   34.4206   47.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0226   32.8735   58.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5956   31.5458   57.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4461   33.1280   57.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9265   31.9887   54.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2397   31.7379   53.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6374   29.7435   54.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2884   29.3141   53.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7050   27.4717   55.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899   26.8867   57.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6748   31.6450   56.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7212   30.1896   60.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0049   30.4781   60.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  1  2  1  0
  2  3  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 25 20  1  0
 15 10  1  0
 28 23  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
M  END
> <name>
MCULE-2188699675

> <smiles>
COc1ccc(-c2nnc(C)o2)cc1NC(=O)CCc1ccc2c(c1)OCO2

> <IC50[nM]>


> <minimizedAffinity>
-11.22108

> <delta_g>
-15.44

$$$$
MCULE-7814300880
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
   21.6658   32.9592   55.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6197   32.7443   56.5926 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2397   32.4462   57.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0882   32.2614   58.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9699   33.2619   56.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2702   33.4802   54.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6513   33.1665   53.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5003   33.6692   52.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5736   34.2644   53.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4246   34.1430   54.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3103   33.5877   51.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3985   33.7152   50.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2151   33.6344   49.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9426   33.4269   48.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8511   33.3007   49.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0338   33.3812   50.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7659   32.3306   58.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4708   30.9212   58.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7010   30.4960   59.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4372   29.1731   59.8923 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.9551   28.8218   58.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4959   27.5805   58.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0946   27.4960   56.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1449   28.6105   56.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5933   29.8548   56.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9788   29.9084   57.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6744   33.1825   55.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0000   33.8046   54.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6052   32.0522   54.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0668   34.2193   56.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6818   32.5188   56.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6967   32.6362   53.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4074   33.8806   50.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0782   33.7350   48.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7999   33.3628   47.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8447   33.1376   48.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1661   33.2814   51.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5311   32.9855   59.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1552   32.6349   57.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4526   26.7035   58.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7315   26.5345   56.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8256   28.5020   54.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6382   30.7359   55.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
  2  3  1  0
  3  4  2  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  6  1  0
 26 18  1  0
 16 11  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  CHG  1  20  -1
M  END
> <name>
MCULE-7814300880

> <smiles>
CN(Cc1cc(-c2ccccc2)no1)C(=O)Cc1n[n-]c2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.90689

> <delta_g>
-14.806

$$$$
MCULE-2062647958
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   21.7819   32.9600   55.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6141   32.9988   56.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1354   32.7471   57.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8925   32.7978   58.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0530   33.0563   56.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3436   33.3619   55.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7485   33.0249   53.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5268   33.6656   52.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5259   34.3592   53.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4091   34.1636   54.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3446   33.6413   51.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4492   33.6869   50.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2351   33.6649   49.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0132   33.6017   48.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9597   33.5544   49.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0704   33.5718   50.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613   32.4611   58.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4567   31.0543   58.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7635   30.6989   59.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4161   29.4042   59.9589 N   0  0  0  0  0  2  0  0  0  0  0  0
   19.9861   28.9550   58.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5548   27.6763   58.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1440   27.5001   57.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1569   28.5615   56.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5840   29.8407   56.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9894   29.9830   57.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7222   32.9106   55.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9564   33.8673   54.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0401   32.0729   54.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4827   33.8426   57.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4967   32.0841   56.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8596   32.3940   53.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4703   33.7393   50.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1128   33.7011   48.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9517   33.4986   48.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1731   33.5317   51.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2684   33.1305   58.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1314   32.6301   57.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5399   26.8405   59.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8032   26.5074   56.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8250   28.3829   55.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5984   30.6814   55.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8  9  2  0
  9 10  1  0
  2  3  1  0
  3  4  2  0
  3 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  6  1  0
 26 18  1  0
 16 11  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  CHG  1  20  -1
M  END
> <name>
MCULE-2062647958

> <smiles>
CN(Cc1cc(-c2ccncc2)no1)C(=O)Cc1n[n-]c2ccccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.79316

> <delta_g>
-14.988

$$$$
MCULE-9374428110
     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
   23.1606   32.7926   55.9126 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6952   32.6947   55.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1098   33.1121   57.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6579   32.3963   58.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9359   31.7299   58.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8391   32.5406   57.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5959   33.7887   52.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4405   34.1472   53.5314 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9817   33.8165   54.7869 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8063   33.2139   54.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1828   33.0164   53.1840 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.0531   33.7524   50.7229 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.7742   33.9941   51.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9806   33.1675   50.3877 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.4816   35.2605   50.7238 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6991   31.5810   59.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2493   30.2863   58.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3516   29.0731   59.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9445   27.8765   58.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4227   27.8752   57.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2988   29.0758   56.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7088   30.2775   57.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7583   29.0515   55.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4773   30.1205   54.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9754   29.6078   53.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9817   28.2208   53.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4487   27.8744   54.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2936   33.3571   55.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4126   31.6508   55.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3039   34.1858   57.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   32.8587   57.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4760   31.5810   59.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7032   30.7760   57.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0906   33.5029   57.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7507   31.9579   56.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1612   31.3266   60.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7911   32.1977   59.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7576   29.0660   60.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0350   26.9321   59.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1070   26.9283   56.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6063   31.2230   56.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6272   31.1845   54.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6435   30.1623   52.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6390   27.4973   52.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 22  2  0
  4  5  1  0
  5  6  1  0
 10 11  1  0
 11  7  1  0
  6  1  1  0
 22 17  1  0
 27 23  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END
> <name>
MCULE-9374428110

> <smiles>
FC(F)(F)c1nnc(N2CCN(Cc3cccc(-n4cccn4)c3)CC2)s1

> <IC50[nM]>


> <minimizedAffinity>
-10.16085

> <delta_g>
-20.626

$$$$
MCULE-2312190031
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   19.0183   29.2834   52.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9810   28.9329   54.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5162   27.8539   54.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7299   28.0362   55.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3110   29.2119   56.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4936   29.8484   54.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7612   29.9031   57.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0859   29.2081   58.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5160   29.8917   59.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6257   31.2795   59.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3048   31.9703   58.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4105   33.3055   58.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.8761   31.3000   57.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3303   29.8113   52.1470 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6190   29.4400   50.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4396   31.2646   52.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8547   31.8445   52.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8799   33.0015   53.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2867   33.9987   51.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2989   33.8068   53.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4251   34.0595   53.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1662   33.8119   54.9866 N   0  0  0  0  0  2  0  0  0  0  0  0
   23.8862   33.4132   55.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3154   33.0708   56.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2674   33.3840   53.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2511   30.0468   52.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8317   28.3596   52.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0006   28.1117   58.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7669   29.3342   60.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9636   31.8245   60.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6269   31.8673   56.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2941   28.5717   50.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808   29.1834   50.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0989   30.2860   50.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9045   31.5053   53.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0167   31.7199   51.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1774   32.2115   51.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5347   31.0548   52.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3508   32.6949   54.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3891   33.8700   53.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2184   35.0724   51.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2126   33.5901   51.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4200   33.4761   51.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9686   33.4626   57.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3148   33.5179   56.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2389   31.9775   56.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  5  6  1  0
 25 20  1  0
  6  2  1  0
 13  7  1  0
  1 26  1  0
  1 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  CHG  1  22  -1
M  END
> <name>
MCULE-2312190031

> <smiles>
Cc1n[n-]c(C)c1CCCN(C)Cc1nnc(-c2cccc(F)c2)o1

> <IC50[nM]>


> <minimizedAffinity>
-10.15059

> <delta_g>
-11.358

$$$$
MCULE-2064500074
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   20.7039   31.4808   53.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6324   32.0339   54.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6073   32.8550   54.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5809   33.2571   56.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   33.2952   54.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9671   33.6061   54.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0230   34.0112   53.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8531   34.0875   52.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6304   33.7451   51.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5693   33.3484   52.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3387   33.7777   50.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2855   33.2333   49.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1616   34.2449   48.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4598   33.8493   48.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7910   35.3429   48.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3936   31.8221   55.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3168   30.4289   55.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8563   29.3953   54.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7701   28.0832   55.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1467   27.7778   56.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6128   28.7827   57.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9973   28.4861   58.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4578   29.3887   59.7530 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5383   30.6596   59.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1844   31.0681   58.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7063   30.1246   57.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8447   30.3914   53.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7697   31.7017   52.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5512   31.9320   52.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1008   33.5318   55.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9927   34.2718   54.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.6878   34.4193   51.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6019   33.0778   52.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9510   32.5688   50.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6957   32.7227   48.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1199   34.4673   48.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7755   32.9339   49.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3394   32.5605   55.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5530   31.9364   54.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5598   29.6315   53.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4057   27.2908   54.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0790   26.7399   57.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9192   27.4392   59.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9065   31.4213   60.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2766   32.1266   57.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 10  2  0
 26 17  1  0
 10  5  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
M  END
> <name>
MCULE-2064500074

> <smiles>
CN(Cc1cccc2cnccc12)C(=O)c1cccc(OCC(N)=O)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.79721

> <delta_g>
-10.998

$$$$
MCULE-8698902218
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   20.3570   32.1123   53.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9095   32.1568   55.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9281   33.2107   55.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8903   33.4453   54.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2210   33.8202   54.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1082   34.0308   53.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6777   33.8823   52.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   33.5491   51.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4573   33.3340   52.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4343   34.0561   50.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9753   33.4435   49.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6727   34.4806   48.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6003   35.6865   48.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4751   33.9904   47.4029 O   0  0  0  0  0  1  0  0  0  0  0  0
   19.8308   32.1825   56.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0657   31.3030   57.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5329   31.9254   58.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7629   31.1937   59.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5146   29.8258   59.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0257   29.1778   58.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7537   27.8061   58.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2723   27.1104   57.4945 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0534   27.8201   56.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2864   29.1830   56.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7899   29.9046   57.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2619   32.0241   53.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6243   33.0349   53.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7685   31.2444   53.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3962   34.1563   55.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5608   32.8581   56.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5743   33.9512   55.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1508   34.3151   53.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9852   33.4546   50.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4093   33.0747   52.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7539   32.7579   49.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0403   32.9089   49.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7089   33.2200   56.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9372   31.7822   55.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7193   33.0095   58.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1398   31.6957   60.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7026   29.2466   60.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9462   27.2504   59.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663   27.2873   55.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0782   29.7001   55.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  7  8  1  0
  8  9  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9  4  1  0
 25 16  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
M  CHG  1  14  -1
M  END
> <name>
MCULE-8698902218

> <smiles>
CN(Cc1ccc(OCC(=O)[O-])cc1)Cc1cccc2cnccc12

> <IC50[nM]>


> <minimizedAffinity>
-10.30348

> <delta_g>
-13.907

$$$$
MCULE-9723732692
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   17.8458   29.6352   52.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3816   28.3028   52.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5205   28.5277   51.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3602   29.2891   51.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6557   30.5728   51.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5480   30.4772   53.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5494   29.3622   54.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6078   28.0176   54.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1751   28.2433   56.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5425   27.3295   57.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0196   27.8210   58.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1153   29.2053   58.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7352   30.1181   57.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2735   29.6056   56.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8078   30.3174   55.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6930   31.5274   55.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7446   30.5185   51.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3198   32.0582   52.9057 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1907   30.8006   52.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1043   30.0164   52.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7376   33.5508   53.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7335   33.7630   54.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6138   33.4110   55.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4995   32.8490   54.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4853   32.6373   53.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6129   32.9855   52.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7666   33.9397   50.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9246   33.8888   52.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0032   34.1361   53.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675   27.7170   51.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7759   27.7667   52.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1078   29.0699   50.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2027   27.5501   50.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1721   31.1706   51.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7077   31.0446   52.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412   31.4942   53.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9676   29.9680   53.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030   27.5745   54.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2088   27.3190   54.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4619   26.2476   56.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3240   27.1155   59.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4925   29.5707   59.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8004   31.2029   57.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2439   31.4932   51.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8395   29.9122   51.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4669   32.6349   52.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6114   34.2064   55.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6079   33.5761   56.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6220   32.5690   55.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6204   32.8156   51.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7470   34.2682   50.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4941   34.6489   50.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9433   32.9392   50.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 28 29  2  0
 28 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 18  1  0
 18 19  1  0
 19 20  2  0
 19 17  1  0
 17  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 25 26  2  0
 26 21  1  0
  6  1  1  0
 15  7  1  0
 14  9  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
M  END
> <name>
MCULE-9723732692

> <smiles>
CC(=O)c1cccc(NC(=O)CC2(N3Cc4ccccc4C3=O)CCOCC2)c1

> <IC50[nM]>


> <minimizedAffinity>
-10.13335

> <delta_g>
-14.114

$$$$
MCULE-7301981005
     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   20.7601   31.1115   51.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3064   29.9197   51.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0454   29.0051   52.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1502   31.3254   50.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5123   32.8115   50.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5905   33.1866   53.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2931   33.5862   54.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6124   34.0362   54.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2411   34.0881   53.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5508   33.6933   51.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2216   33.2469   52.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5311   32.9285   54.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3010   32.7211   53.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7822   29.8637   51.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3931   30.0296   53.2768 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1012   30.7100   53.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4313   28.7561   54.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9173   28.8063   55.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9596   27.6507   56.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4091   27.7082   57.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8292   28.8965   58.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2524   28.8986   59.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6551   30.0733   59.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6594   31.2709   59.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2229   31.2647   57.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7960   30.0661   57.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3455   30.0133   56.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0868   31.8760   51.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3397   30.8909   49.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7692   30.8437   51.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5897   33.4001   50.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1922   32.9777   49.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8035   33.5460   55.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1552   34.3502   55.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2805   34.4399   53.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0510   33.7314   50.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1616   32.7587   55.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1516   33.9609   54.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6844   32.2264   54.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3260   30.6699   51.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4292   28.8810   51.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8514   30.8416   54.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1596   31.6943   52.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3225   30.1050   52.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4099   28.3479   54.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1723   28.1403   53.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6371   26.6890   55.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4298   26.7853   58.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0002   30.0766   60.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9980   32.2005   59.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124   32.1982   57.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3292   30.9331   55.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  5  4  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 11  6  1  0
 27 18  1  0
 26 21  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
M  END
> <name>
MCULE-7301981005

> <smiles>
COc1ccccc1CCNC(=O)CN(C)Cc1ccc2ncccc2c1

> <IC50[nM]>


> <minimizedAffinity>
-10.20117

> <delta_g>
-12.946

$$$$
MCULE-1365092900
     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   20.3413   31.7017   58.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9798   31.3869   59.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3786   30.8707   57.4734 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9613   29.5515   57.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1131   28.5614   58.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4448   27.4416   57.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9057   27.6800   56.7248 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   28.9613   56.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8356   29.5634   55.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5784   28.4871   54.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8720   28.9830   52.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4694   30.3833   52.5776 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5011   30.8075   51.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2927   31.2781   53.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8176   30.6221   54.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8761   33.0969   58.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1592   32.4586   58.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3489   32.8121   57.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0001   32.9153   56.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0220   33.2509   55.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8200   33.3734   56.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0156   33.0774   57.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4363   33.4196   54.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5799   33.1198   53.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9987   33.2948   51.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2788   33.7737   51.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1403   34.0762   52.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7229   33.8979   53.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7362   31.2568   56.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6458   28.6338   59.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3740   26.4757   58.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905   30.0884   55.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2227   27.6208   54.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5124   28.2197   54.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9498   28.8931   52.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3047   28.3735   51.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5830   31.9033   51.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3677   30.3522   50.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5764   30.4860   50.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1539   31.6110   52.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6476   32.1138   53.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7855   30.1439   54.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9332   31.3977   55.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2123   33.5431   59.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0659   33.6872   57.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6006   32.7023   59.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3819   31.3815   58.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1002   33.0280   58.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5669   32.7426   53.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169   33.0541   50.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6084   33.9126   50.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1510   34.4561   52.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4118   34.1356   54.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 21  2  0
 21 22  1  0
 22 16  1  0
 16  1  1  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 22 18  2  0
  8  4  1  0
 15  9  1  0
 28 23  1  0
  3 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END
> <name>
MCULE-1365092900

> <smiles>
Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccnn1C1CCN(C)CC1

> <IC50[nM]>


> <minimizedAffinity>
-10.46974

> <delta_g>
-12.988

$$$$
MCULE-2332795511
     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   19.4412   30.9960   55.1105 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2955   29.9716   56.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7129   28.9211   55.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8421   30.0901   57.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9686   28.9347   58.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4246   28.9434   59.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7274   30.1633   59.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5885   31.3198   59.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1468   31.3143   57.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7568   30.8329   53.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2908   31.2481   53.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0093   31.6011   51.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5413   30.8169   52.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5496   29.4516   52.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9747   28.8323   51.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0180   27.3364   51.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4585   26.6994   52.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4693   25.3096   52.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0319   24.5981   51.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5931   25.1751   50.3837 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968   26.5270   50.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3337   32.1558   55.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7011   32.7671   53.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1621   33.1387   53.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9048   33.3080   54.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2505   33.6731   54.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8637   33.8758   53.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1322   33.7143   52.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7868   33.3491   52.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6874   27.9719   57.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0970   30.2412   61.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8478   32.2829   59.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8117   29.7758   53.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2572   31.4825   53.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2317   32.3426   53.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8316   30.7601   54.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787   28.8534   53.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9280   29.1553   51.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5601   29.1391   50.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7956   27.2953   53.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8160   24.7901   53.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424   23.4995   51.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2440   27.0181   49.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8306   32.9224   55.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2644   31.8104   55.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4844   32.0352   53.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1064   33.6821   53.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4245   33.1523   55.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8278   33.8010   55.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9245   34.1631   53.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6157   33.8748   51.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2127   33.2256   51.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 11  1  0
 11 10  1  0
 10  1  1  0
  1 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 29 24  1  0
  9  4  1  0
 21 16  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END
> <name>
MCULE-2332795511

> <smiles>
O=C(CCN(CCc1ccccc1)C(=O)c1cnccn1)NCc1cccnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.27094

> <delta_g>
-11.325

$$$$
MCULE-7309074335
     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   19.4527   29.4645   51.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1352   29.7185   52.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0651   28.9286   53.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6117   28.1192   54.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0885   28.7040   55.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3099   27.7563   56.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7747   28.1312   57.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0124   29.4728   58.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4558   29.8152   59.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6910   31.1396   59.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4794   32.1381   58.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0438   31.8081   57.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8056   30.4677   57.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3778   30.0639   55.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2151   31.1062   54.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7331   30.7235   53.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8817   31.4365   53.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2633   32.6998   53.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6555   33.2006   53.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1121   33.4281   52.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4076   33.8935   52.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2123   34.1043   53.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8164   33.8776   54.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5472   33.4431   54.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3491   29.6328   54.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5709   28.2684   52.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1126   26.6943   56.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9569   27.3636   58.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198   29.0212   60.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0416   31.3914   60.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6536   33.1903   59.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8791   32.6187   56.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1417   31.3211   54.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8061   31.9767   55.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7455   30.7555   53.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5985   31.7591   52.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5520   33.4968   53.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2291   32.4317   54.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4506   33.2402   51.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7829   34.0890   51.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.2335   34.4783   52.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1966   33.2701   55.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 16  2  1  0
 24 19  1  0
 14  5  1  0
 13  8  1  0
  3 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END
> <name>
MCULE-7309074335

> <smiles>
O=C1COc2ccc3ccccc3c2CN1CCc1cccnc1

> <IC50[nM]>


> <minimizedAffinity>
-10.77655

> <delta_g>
-12.198

$$$$
MCULE-1679482007
     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   19.6465   28.7184   52.2529 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3968   29.8251   52.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2247   30.1298   51.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7479   31.3727   51.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1924   31.7400   52.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3314   30.8019   53.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3862   32.9819   53.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8348   33.3928   53.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4537   33.5082   54.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7886   33.8785   54.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5370   34.1378   53.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9261   34.0094   52.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5976   33.6434   52.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3040   28.8017   52.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1305   27.9042   54.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8983   27.3355   58.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5901   28.2767   57.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0356   27.7137   56.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7641   28.5210   55.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9909   29.8438   55.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5481   30.3848   56.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8571   29.6386   57.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5089   30.2587   58.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4202   31.7847   58.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7657   32.3659   57.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7672   31.8753   56.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0246   27.8026   51.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8264   33.7944   52.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0239   32.7863   54.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8922   33.3091   55.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2657   33.9661   55.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5169   34.2067   51.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1529   33.5521   51.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5781   28.4958   52.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386   29.8411   53.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6039   26.9311   53.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0547   27.7783   54.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7310   27.8465   59.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2413   26.4558   58.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9484   27.0148   58.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0170   29.8658   59.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5769   29.9985   58.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3966   32.0826   58.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1370   32.1685   59.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7286   33.4641   57.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7766   32.0399   57.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8035   32.3759   56.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1833   32.1160   55.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 15 14  1  0
 14  1  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5  6  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 17  1  0
  6  2  1  0
 26 21  1  0
 13  8  1  0
  1 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
M  END
> <name>
MCULE-1679482007

> <smiles>
Cc1nc(CCNc2nnc(Cc3ccncc3)o2)nc2c1CCCC2

> <IC50[nM]>


> <minimizedAffinity>
-10.54452

> <delta_g>
-10.397

$$$$
