hit1_name hit2_name hit1 hit2 merged_name merged_smiles merged ∆∆G comRMSD N_constrained_atoms %Rank
559 x0540 x1249 Mol Mol x0540x1249 N#Cc1ccc(CNC(=O)N2CC[O+]=C(NC3CCCCC3)NC2Cc2ccncc2)cc1 Mol -6.391207 0.435665 33.0 0.448430
861 x1093 x0354 Mol Mol x1093x0354 Cc1ccc(OCC(=O)N2CC3CN(C(=O)Cc4c[nH]c5ncccc45)CC(C2)N3C)cc1 Mol -6.009302 0.483951 33.0 0.896861
370 x0395 x0434 Mol Mol x0395x0434 Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1 Mol -10.942783 0.486897 23.0 1.345291
503 x0434 x0395 Mol Mol x0434x0395 Cc1nnc(N(C(=O)Nc2cccnc2)c2cccc(F)c2)s1 Mol -10.839494 0.496798 23.0 1.793722
459 x0426 x0397 Mol Mol x0426x0397 CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1 Mol -9.149979 0.533572 27.0 2.242152
288 x0354 x1093 Mol Mol x0354x1093 Cc1ccc(OCC(=O)N2CC3CN(C(=O)Cc4c[nH]c5ncccc45)CC(C2)N3C)cc1 Mol -5.538571 0.485133 33.0 2.690583
1473 x0194 x1235 Mol Mol x0194x1235 CC(=O)Nc1ccc(Oc2nccc(Nc3sc(C)nc3-c3ccccc3)n2)cc1 Mol -7.551041 0.592948 30.0 3.139013
730 x0967 x0426 Mol Mol x0967x0426 CC(=O)N[C@@H](Cc1ccc(O)cc1CCNC(=O)c1ccccc1F)C(=O)NCC#CBr Mol -5.062379 0.469757 32.0 3.587444
506 x0434 x0540 Mol Mol x0434x0540 O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1 Mol -7.286782 0.535693 28.0 4.035874
551 x0540 x0434 Mol Mol x0540x0434 O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1 Mol -7.036684 0.535611 28.0 4.484305
414 x0397 x0426 Mol Mol x0397x0426 CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1 Mol -7.688156 0.565599 27.0 4.932735
460 x0426 x0434 Mol Mol x0426x0434 O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2 Mol -7.056154 0.607083 29.0 5.381166
858 x1093 x0161 Mol Mol x1093x0161 CC[N+]1([O-])CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 Mol -7.736060 0.641519 28.0 5.829596
465 x0426 x0967 Mol Mol x0426x0967 CC(=O)N[C@@H](Cc1ccc(O)cc1CCNC(=O)c1ccccc1F)C(=O)NCC#CBr Mol -3.954675 0.466217 32.0 6.278027
361 x0395 x0104 Mol Mol x0395x0104 CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12 Mol -8.990495 0.525973 23.0 6.726457
52 x0104 x0395 Mol Mol x0104x0395 CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12 Mol -8.828882 0.523393 23.0 7.174888
870 x1093 x0946 Mol Mol x1093x0946 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 Mol -7.536569 0.600988 27.0 7.623318
55 x0104 x0434 Mol Mol x0104x0434 CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12 Mol -8.531796 0.669106 26.0 8.071749
591 x0678 x0354 Mol Mol x0678x0354 Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1 Mol -6.892850 0.664658 29.0 8.520179
282 x0354 x0678 Mol Mol x0354x0678 Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1 Mol -6.736048 0.665740 29.0 8.968610
153 x0161 x1093 Mol Mol x0161x1093 CC[N+]1([O-])CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 Mol -7.236816 0.670255 28.0 9.417040
505 x0434 x0426 Mol Mol x0434x0426 O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2 Mol -5.945758 0.607859 29.0 9.865471
90 x0107 x0072 Mol Mol x0107x0072 Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1 Mol -7.943339 0.523881 23.0 10.313901
10 x0072 x0434 Mol Mol x0072x0434 CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1 Mol -9.590117 0.639395 22.0 10.762332
1 x0072 x0107 Mol Mol x0072x0107 Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1 Mol -7.956850 0.526784 23.0 11.210762
96 x0107 x0387 Mol Mol x0107x0387 Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1 Mol -8.525427 0.586604 23.0 11.659193
0 x0072 x0104 Mol Mol x0072x0104 CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12 Mol -8.130331 0.580220 23.0 12.107623
693 x0946 x1093 Mol Mol x0946x1093 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)c2cc(S(N)(=O)=O)ccc21 Mol -6.589701 0.632132 27.0 12.556054
182 x0195 x0107 Mol Mol x0195x0107 Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21 Mol -8.064065 0.680057 25.0 13.004484
93 x0107 x0195 Mol Mol x0107x0195 Cc1ccncc1NC(=O)[N+]1(C)CCCc2ccc(S(N)(=O)=O)cc21 Mol -7.979967 0.684756 25.0 13.452915
317 x0387 x0107 Mol Mol x0387x0107 Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1 Mol -7.736008 0.591608 23.0 13.901345
865 x1093 x0426 Mol Mol x1093x0426 CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)c4ccccc4F)c23)CC1 Mol -6.345028 0.787257 29.0 14.349776
504 x0434 x0397 Mol Mol x0434x0397 Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2 Mol -7.905694 0.751612 25.0 14.798206
819 x1077 x0397 Mol Mol x1077x0397 Cc1cc(CN(C)C(=O)NC2CC23CCN(c2ccc(C#N)nc2)CCO3)no1 Mol -6.122095 0.775039 29.0 15.246637
379 x0395 x1249 Mol Mol x0395x1249 Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1 Mol -5.186064 0.490227 25.0 15.695067
57 x0104 x0678 Mol Mol x0104x0678 CC(=O)NCCC1CNC23CC(C(F)CC2CC(=O)Nc2cccnc2)C13 Mol -5.944973 0.668512 27.0 16.143498
595 x0678 x0426 Mol Mol x0678x0426 O=C(CC1CCCCC1)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 Mol -4.194477 0.619520 29.0 16.591928
630 x0874 x0072 Mol Mol x0874x0072 CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1 Mol -10.056343 0.707997 19.0 17.040359
462 x0426 x0678 Mol Mol x0426x0678 O=C(CC1CCCCC1)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 Mol -4.196693 0.626428 29.0 17.488789
495 x0434 x0072 Mol Mol x0434x0072 CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1 Mol -7.762157 0.633484 22.0 17.937220
632 x0874 x0107 Mol Mol x0874x0107 Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1 Mol -7.453196 0.557453 21.0 18.385650
502 x0434 x0387 Mol Mol x0434x0387 O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1 Mol -8.438406 0.783804 23.0 18.834081
101 x0107 x0540 Mol Mol x0107x0540 CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1 Mol -4.643911 0.357194 22.0 19.282511
732 x0967 x0540 Mol Mol x0967x0540 CC(=O)N[C@H](C(=O)NCC#CBr)C(NC(=O)NC1CCCCC1)c1ccc(O)cc1 Mol -4.632326 0.762214 30.0 19.730942
469 x0426 x1249 Mol Mol x0426x1249 N#Cc1ccc(CNC(=O)N2CC[O+]=C(c3ccccc3F)NC(Cc3ccncc3)C2)cc1 Mol -3.216093 0.824670 34.0 20.179372
415 x0397 x0434