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 Mol Mol x0397x0434 Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2 Mol -7.221121 0.777885 25.0 20.627803
103 x0107 x0874 Mol Mol x0107x0874 Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1 Mol -7.587095 0.616345 21.0 21.076233
859 x1093 x0195 Mol Mol x1093x0195 CC1CN2Cc3ccc(S(N)(=O)=O)c(c32)N1C(=O)Cc1c[nH]c2ncccc12 Mol -6.166893 0.833314 28.0 21.524664
45 x0104 x0072 Mol Mol x0104x0072 CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12 Mol -6.554121 0.623007 23.0 21.973094
417 x0397 x0678 Mol Mol x0397x0678 Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2 Mol -7.111934 0.782346 25.0 22.421525
908 x1249 x0395 Mol Mol x1249x0395 Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1 Mol -4.042380 0.493723 25.0 22.869955
509 x0434 x0946 Mol Mol x0434x0946 NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1 Mol -6.599979 0.699767 24.0 23.318386
686 x0946 x0434 Mol Mol x0946x0434 NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1 Mol -6.612002 0.702238 24.0 23.766816
585 x0678 x0072 Mol Mol x0678x0072 CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1 Mol -7.718671 0.713375 22.0 24.215247
364 x0395 x0195 Mol Mol x0395x0195 Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1 Mol -6.792549 0.674386 23.0 24.663677
555 x0540 x0967 Mol Mol x0540x0967 CC(=O)N[C@H](C(=O)NCC#CBr)C(NC(=O)NC1CCCCC1)c1ccc(O)cc1 Mol -3.947797 0.760796 30.0 25.112108
558 x0540 x1093 Mol Mol x0540x1093 CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1 Mol -3.468721 0.732132 30.0 25.560538
900 x1249 x0072 Mol Mol x1249x0072 CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1 Mol -3.747488 0.512456 25.0 26.008969
325 x0387 x0434 Mol Mol x0387x0434 O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1 Mol -7.406508 0.782104 23.0 26.457399
1572 x1235 x0165 Mol Mol x1235x0165 COC(=O)N(C(=O)N1CCN(C)CC1)c1sc(C)nc1-c1ccccc1 Mol -3.771047 0.572075 26.0 26.905830
237 x0305 x0678 Mol Mol x0305x0678 CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1 Mol -6.688675 0.618917 21.0 27.354260
736 x0967 x0995 Mol Mol x0967x0995 CC(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)NCC#CBr Mol -6.168807 0.580386 21.0 27.802691
198 x0195 x1093 Mol Mol x0195x1093 CC1CN2Cc3ccc(S(N)(=O)=O)c(c32)N1C(=O)Cc1c[nH]c2ncccc12 Mol -5.368285 0.852395 28.0 28.251121
542 x0540 x0107 Mol Mol x0540x0107 CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1 Mol -3.841732 0.404341 22.0 28.699552
180 x0195 x0072 Mol Mol x0195x0072 CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21 Mol -6.408194 0.664642 22.0 29.147982
867 x1093 x0540 Mol Mol x1093x0540 CN1CCN(C(=O)Cc2c[nH]c3ncc(CNC(=O)NC4CCCCC4)cc23)CC1 Mol -2.839171 0.710629 30.0 29.596413
1969 x0165 x1235 Mol Mol x0165x1235 COC(=O)N(C(=O)N1CCN(C)CC1)c1sc(C)nc1-c1ccccc1 Mol -3.433925 0.570813 26.0 30.044843
187 x0195 x0395 Mol Mol x0195x0395 Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1 Mol -6.625236 0.741816 23.0 30.493274
496 x0434 x0104 Mol Mol x0434x0104 CC(=O)NCCC1CC2CC(NC(=O)Nc3cccnc3)C3C(F)C3C12 Mol -5.093027 0.747536 26.0 30.941704
274 x0354 x0195 Mol Mol x0354x0195 Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1 Mol -3.477015 0.740865 29.0 31.390135
594 x0678 x0397 Mol Mol x0678x0397 Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2 Mol -6.285573 0.826055 25.0 31.838565
597 x0678 x0540 Mol Mol x0678x0540 O=C(CC1CCCCC1)NC12C=C1N=CC=C2CCNC(=O)NC1CCCCC1 Mol -3.123920 0.612331 27.0 32.286996
500 x0434 x0305 Mol Mol x0434x0305 CCNc1ccc(C#N)cc1NC(=O)Nc1cccnc1 Mol -6.324153 0.644813 21.0 32.735426
12 x0072 x0678 Mol Mol x0072x0678 CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1 Mol -7.890795 0.862188 22.0 33.183857
108 x0107 x1093 Mol Mol x0107x1093 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 Mol -5.826269 0.505950 19.0 33.632287
857 x1093 x0107 Mol Mol x1093x0107 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 Mol -5.719872 0.497777 19.0 34.080717
135 x0161 x0072 Mol Mol x0161x0072 COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12 Mol -8.618648 0.988744 23.0 34.529148
638 x0874 x0395 Mol Mol x0874x0395 Cc1nnc(C2CC[C@H](C(N)=O)C3CC=C(F)CN23)s1 Mol -7.334242 0.718362 20.0 34.977578
91 x0107 x0104 Mol Mol x0107x0104 CC(=O)NCCc1c[nH]c2c(C(=O)Nc3cnccc3C)cc(F)cc12 Mol -5.632964 0.854670 26.0 35.426009
235 x0305 x0434 Mol Mol x0305x0434 CCNc1ccc(C#N)cc1NC(=O)Nc1cccnc1 Mol -5.958289 0.638406 21.0 35.874439
102 x0107 x0678 Mol Mol x0107x0678 Cc1ccncc1NC(=O)CC1CCCCC1 Mol -6.768373 0.533210 17.0 36.322870
99 x0107 x0426 Mol Mol x0107x0426 CC(=O)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 Mol -3.685122 0.529733 23.0 36.771300
14 x0072 x0946 Mol Mol x0072x0946 CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1 Mol -7.134674 0.781101 21.0 37.219731
499 x0434 x0195 Mol Mol x0434x0195 Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12 Mol -6.276671 0.898102 25.0 37.668161
46 x0104 x0107 Mol Mol x0104x0107 CC(=O)NCCc1c[nH]c2c(C(=O)Nc3cnccc3C)cc(F)cc12 Mol -5.332818 0.855198 26.0 38.116592
185 x0195 x0354 Mol Mol x0195x0354 Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1 Mol -3.093011 0.782358 29.0 38.565022
729 x0967 x0397 Mol Mol x0967x0397 CC(=O)N[C@H]1Cc2ccc(O)c(c2)CN(C(=O)NC2CC2)C(C#CBr)NC1=O Mol -5.688565 0.993029 28.0 39.013453
190 x0195 x0434 Mol Mol x0195x0434 Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12 Mol -6.182791 0.894927 25.0 39.461883
590 x0678 x0305 Mol Mol x0678x0305 CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1 Mol -6.922011 0.770172 21.0 39.910314
373 x0395 x0874 Mol Mol x0395x0874 Cc1nnc(C2CC[C@H](C(N)=O)C3CC=C(F)CN23)s1 Mol -7.194063 0.747925 20.0 40.358744
587 x0678 x0107 Mol Mol x0678x0107 Cc1ccncc1NC(=O)CC1CCCCC1 Mol -6.311694 0.511629 17.0 40.807175
601 x0678 x0995 Mol Mol x0678x0995 Nc1cncc(NC(=O)CC2CCCCC2)c1 Mol -6.948024 0.585541 17.0 41.255605
3 x0072 x0195 Mol Mol x0072x0195 CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21 Mol -5.320063 0.681929 22.0 41.704036
675 x0946 x0072 Mol Mol x0946x0072 CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1 Mol -6.814319 0.782807 21.0 42.152466
872 x1093 x0995 Mol Mol x1093x0995 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 Mol -5.825603 0.584019 19.0 42.600897
511 x0434 x0995 Mol Mol x0434x0995 Nc1cncc(NC(=O)Nc2ccccc2)c1 Mol -7.494869 0.651869 17.0 43.049327
777 x0995 x0540 Mol Mol x0995x0540 Nc1cnccc1CCNC(=O)NC1CCCCC1 Mol -3.303083 0.334509 19.0 43.497758
604 x0678 x1249 Mol Mol x0678x1249 N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1 Mol -3.005067 0.755942 28.0 43.946188
776 x0995 x0434 Mol Mol x0995x0434 Nc1cncc(NC(=O)Nc2ccccc2)c1 Mol -7.280765 0.633834 17.0 44.394619
911 x1249 x0434 Mol Mol x1249x0434 N#Cc1ccc(CNC(=O)N2CCOCC2)c(NC(=O)Nc2cccnc2)c1 Mol -1.362576 0.602808 28.0 44.843049
781 x0995 x0967 Mol Mol x0995x0967 CC(=O)N[C@@H](Cc1ccc(O)c(N)c1)C(=O)NCC#CBr Mol -4.905810 0.612039 21.0 45.291480
98 x0107 x0397 Mol Mol x0107x0397 CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1 Mol -7.342593 0.766659 19.0 45.739910
497 x0434 x0107 Mol Mol x0434x0107 Cc1ccncc1NC(=O)Nc1ccccc1 Mol -6.927114 0.626893 17.0 46.188341
100 x0107 x0434 Mol Mol x0107x0434 Cc1ccncc1NC(=O)Nc1ccccc1 Mol -6.836467 0.623996 17.0 46.636771
556 x0540 x0995 Mol Mol x0540x0995 Nc1cnccc1CCNC(=O)NC1CCCCC1 Mol -3.816087 0.424319 19.0 47.085202
329 x0387 x0946 Mol Mol x0387x0946 NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1 Mol -6.035228 0.746896 21.0 47.533632
783 x0995 x1093 Mol Mol x0995x1093 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1 Mol -5.589951 0.609634 19.0 47.982063
227 x0305 x0107 Mol Mol x0305x0107 CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C Mol -6.787681 0.832818 21.0 48.430493
592 x0678 x0387 Mol Mol x0678x0387 O=C(Nc1cccnc1)C(C1CCCCC1)N1CCC(O)CC1 Mol -5.308118 0.785171 23.0 48.878924
778 x0995 x0678 Mol Mol x0995x0678 Nc1cncc(NC(=O)CC2CCCCC2)c1 Mol -6.577401 0.620211 17.0 49.327354
514 x0434 x1249 Mol Mol x0434x1249 N#Cc1ccc(CNC(=O)N2CCOCC2)c(NC(=O)Nc2cccnc2)c1 Mol -0.912251 0.611091 28.0 49.775785
407 x0397 x0107 Mol Mol x0397x0107 CC(=O)CN(Cc1noc(C)c1C)C(=O)NC1CC1 Mol -6.540292 0.730768 19.0 50.224215
141 x0161 x0387 Mol Mol x0161x0387 COC1=[O+]C=C(CN2CCC(O)CC2)C12CCC(S(N)(=O)=O)CC2 Mol -4.580714 0.805676 24.0 50.672646
603 x0678 x1093 Mol Mol x0678x1093 O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1 Mol -5.255870 0.683184 20.0 51.121076
330 x0387 x0967 Mol Mol x0387x0967 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N+]1(N2CCC(O)CC2)CC2C(Br)=CC=C21 Mol -4.834132 0.994536 27.0 51.569507
327 x0387 x0678 Mol Mol x0387x0678 O=C(Nc1cccnc1)C(C1CCCCC1)N1CCC(O)CC1 Mol -5.525811 0.874177 23.0 52.017937
94 x0107 x0305 Mol Mol x0107x0305 CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C Mol -6.020047 0.836362 21.0 52.466368
507 x0434 x0678 Mol Mol x0434x0678 O=C(Nc1cccnc1)Nc1cccc2c1C2 Mol -7.385677 0.781594 17.0 52.914798
289 x0354 x1249 Mol Mol x0354x1249 Cc1ccc(OC(C(=O)N2CCOCC2)C(=O)N2CCn3c(C#N)ccc3C2)cc1 Mol -1.282920 0.821888 30.0 53.363229
6 x0072 x0387 Mol Mol x0072x0387 CS1(=O)=[O+]CCC(Cc2ccccc2)N1 Mol -6.212330 0.575337 15.0 53.811659
596 x0678 x0434 Mol Mol x0678x0434 O=C(CC1CCCC2CC12)Nc1cccnc1 Mol -6.251759 0.683052 17.0 54.260090
315 x0387 x0072 Mol Mol x0387x0072 CC1CN(CC23CSCC2C3)CCC1O Mol -4.876908 0.451454 15.0 54.708520
905 x1249 x0305 Mol Mol x1249x0305 CN(Cc1ccc(C#N)cc1)C(=O)N1CCOCC1 Mol -3.892812 0.555874 19.0 55.156951
109 x0107 x1249 Mol Mol x0107x1249 N#Cc1ccc2c(c1)C(=O)Nc1cnccc1C1COCCN1C(=O)NC2 Mol -2.339952 0.802572 27.0 55.605381
4 x0072 x0305 Mol Mol x0072x0305 CCNc1ccc(C#N)cc1CCNS(C)(=O)=O Mol -3.986792 0.517948 18.0 56.053812
678 x0946 x0161 Mol Mol x0946x0161 COC(=O)c1ccc(S(N)(=O)=O)cc1 Mol -5.732562 0.493862 14.0 56.502242
913 x1249 x0678 Mol Mol x1249x0678 N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1 Mol -1.204007 0.746290 28.0 56.950673
868 x1093 x0678 Mol Mol x1093x0678 O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1 Mol -4.812576 0.718258 20.0 57.399103
149 x0161 x0946 Mol Mol x0161x0946 COC(=O)c1ccc(S(N)(=O)=O)cc1 Mol -5.182869 0.456205 14.0 57.847534
452 x0426 x0107 Mol Mol x0426x0107 CC(=O)NC1C2NCCC(CCNC(=O)c3ccccc3F)C21 Mol -1.931449 0.583989 23.0 58.295964
588 x0678 x0161 Mol Mol x0678x0161 CC1C2CCC(CC(=O)Nc3cccnc3)C13CC(S(N)(=O)=O)CCC23 Mol -2.844481 0.836357 26.0 58.744395
363 x0395 x0161 Mol Mol x0395x0161 COC1=C(F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21 Mol -6.821361 1.140848 24.0 59.192825
194 x0195 x0946 Mol Mol x0195x0946 CN1CCCc2ccc(S(N)(=O)=O)cc21 Mol -5.010659 0.512779 15.0 59.641256
420 x0397 x0967 Mol Mol x0397x0967 CC(=O)N[C@H]1Cc2ccc(O)c(c2)CN(C(=O)NC2CC2)C(C#CBr)NC1=O Mol -3.383008 1.001750 28.0 60.089686
679 x0946 x0195 Mol Mol x0946x0195 CN1CCCc2ccc(S(N)(=O)=O)cc21 Mol -5.083898 0.523920 15.0 60.538117
915 x1249 x0946 Mol Mol x1249x0946 N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 Mol -0.983676 0.672968 26.0 60.986547
602 x0678 x1077 Mol Mol x0678x1077 O=C(Nc1cccnc1)C1=CC=C(N2CCCOCC2)C=C2CCCCC21 Mol -7.718887 0.854012 16.0 61.434978
316 x0387 x0104 Mol Mol x0387x0104 CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12 Mol -4.480874 0.944595 24.0 61.883408
51 x0104 x0387 Mol Mol x0104x0387 CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12 Mol -4.881545 0.988679 24.0 62.331839
183 x0195 x0161 Mol Mol x0195x0161 CC1CCc2ccc(S(N)(=O)=O)cc2N1C Mol -6.240364 0.725501 16.0 62.780269
422 x0397 x1077 Mol Mol x0397x1077 Cc1cc(CN(C)C(=O)NC2CC23CCN(c2ccc(C#N)nc2)CCO3)no1 Mol -3.570932 1.145766 29.0 63.228700
244 x0305 x1249 Mol Mol x0305x1249 CN(Cc1ccc(C#N)cc1)C(=O)N1CCOCC1 Mol -2.829304 0.573048 19.0 63.677130
1149 x0464 x0390 Mol Mol x0464x0390 C[C@@H]1[C@@H](O)CCC2(NC3CCCCC3N2)N1Cc1ccccc1O Mol -2.181870 0.774794 24.0 64.125561
284 x0354 x0946 Mol Mol x0354x0946 Cc1ccc(OCC(=O)N2CCN3CC4CCC(S(N)(=O)=O)CC43C2)cc1 Mol -2.497806 0.971294 27.0 64.573991
633 x0874 x0161 Mol Mol x0874x0161 COC1=[O+]C=C2[C@@H]3CCC[C@@H]3C(=O)C3(S(N)(=O)=O)C=CC21C=C3 Mol -1.947186 0.718768 23.0 65.022422
676 x0946 x0104 Mol Mol x0946x0104 CC(=O)NCCc1c[nH]c2ccc(F)cc12 Mol -5.843051 0.760418 16.0 65.470852
333 x0387 x1093 Mol Mol x0387x1093 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1 Mol -3.734952 1.051912 26.0 65.919283
138 x0161 x0195 Mol Mol x0161x0195 CC1CCc2ccc(S(N)(=O)=O)cc2N1C Mol -5.685178 0.770218 16.0 66.367713
59 x0104 x0946 Mol Mol x0104x0946 CC(=O)NCCc1c[nH]c2ccc(F)cc12 Mol -5.616994 0.763772 16.0 66.816143
148 x0161 x0874 Mol Mol x0161x0874 COC1=[O+]C=C2[C@@H]3CCC[C@@H]3C(=O)C3(S(N)(=O)=O)C=CC21C=C3 Mol -1.680465 0.725257 23.0 67.264574
637 x0874 x0387 Mol Mol x0874x0387 NC(=O)[C@H]1CCC[C@]1(c1ccsc1)N1CCC(O)CC1 Mol -5.771375 0.997274 20.0 67.713004
230 x0305 x0354 Mol Mol x0305x0354 Cc1ccc(OC2NC3CN(CC#N)CCN3C2=O)cc1 Mol -3.120451 0.799786 21.0 68.161435
328 x0387 x0874 Mol Mol x0387x0874 NC(=O)[C@H]1CCCC1(c1ccsc1)N1CCC(O)CC1 Mol -5.962040 1.044295 20.0 68.609865
322 x0387 x0395 Mol Mol x0387x0395 OC1CC[SH]2C(CN3CCC=C(F)C3)NNC12 Mol -3.539584 0.654544 17.0 69.058296
147 x0161 x0678 Mol Mol x0161x0678 CC1C2CCC(CC(=O)Nc3cccnc3)C13CC(S(N)(=O)=O)CCC23 Mol -2.252535 0.992322 26.0 69.506726
904 x1249 x0195 Mol Mol x1249x0195 N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 Mol -0.319923 0.803824 26.0 69.955157
106 x0107 x0995 Mol Mol x0107x0995 CC(=O)Nc1cncc(N)c1C Mol -5.213380 0.597918 12.0 70.403587
154 x0161 x1249 Mol Mol x0161x1249 COc1c(C#N)ccc2c(NC(=O)N3CCOCC3)c(S(N)(=O)=O)ccc12 Mol -0.564726 0.887571 27.0 70.852018
19 x0072 x1249 Mol Mol x0072x1249 CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1 Mol -1.539138 0.890447 25.0 71.300448
767 x0995 x0107 Mol Mol x0995x0107 CC(=O)Nc1cncc(N)c1C Mol -4.957575 0.591159 12.0 71.748879
1104 x0390 x0464 Mol Mol x0390x0464 C[C@@H]1[C@@H](O)CCC2(NC3CCCCC3N2)N1Cc1ccccc1O Mol -1.616722 0.857271 24.0 72.197309
199 x0195 x1249 Mol Mol x0195x1249 N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 Mol 0.362423 0.763834 26.0 72.645740
421 x0397 x0995 Mol Mol x0397x0995 Cc1cc(CN(C)C(=O)NC2CC2)no1 Mol -6.855367 0.937728 15.0 73.094170
774 x0995 x0397 Mol Mol x0995x0397 Cc1cc(CN(C)C(=O)NC2CC2)no1 Mol -6.776432 0.935181 15.0 73.542601
901 x1249 x0104 Mol Mol x1249x0104 CC(=O)NCCC1CC(NC(=O)N2CCOCC2)C2CCC(C#N)CC12 Mol 0.000800 0.811347 26.0 73.991031
681 x0946 x0354 Mol Mol x0946x0354 Cc1ccc(OCC(=O)N2CCN3CC4CCC(S(N)(=O)=O)CC43C2)cc1 Mol -1.002904 0.967010 27.0 74.439462
683 x0946 x0395 Mol Mol x0946x0395 Cc1nnc(CN2CC(F)=C3C=C(S(N)(=O)=O)C=C2C3)s1 Mol -4.815882 0.764538 15.0 74.887892
334 x0387 x1249 Mol Mol x0387x1249 N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1 Mol -0.128467 0.846155 26.0 75.336323
468 x0426 x1093 Mol Mol x0426x1093 CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)c4ccccc4F)c23)CC1 Mol 2.360108 0.753560 29.0 75.784753
903 x1249 x0161 Mol Mol x1249x0161 COc1c(C#N)ccc2c(NC(=O)N3CCOCC3)c(S(N)(=O)=O)ccc12 Mol 0.297297 0.889783 27.0 76.233184
360 x0395 x0072 Mol Mol x0395x0072 CC1(C)NNC(CN2CCC=C(F)C2)S1 Mol -5.156272 0.851140 15.0 76.681614
682 x0946 x0387 Mol Mol x0946x0387 NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1 Mol -4.069176 1.045745 21.0 77.130045
907 x1249 x0387 Mol Mol x1249x0387 N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1 Mol 0.312266 0.859583 26.0 77.578475
512 x0434 x1077 Mol Mol x0434x1077 O=C(Nc1cccnc1)NC12C=CC=CC1=CC(N1CCCOCC1)=C2 Mol -4.933766 0.839699 15.0 78.026906
275 x0354 x0305 Mol Mol x0354x0305 Cc1ccc(OC2NC3CN(CC#N)CCN3C2=O)cc1 Mol -1.437012 0.792394 21.0 78.475336
367 x0395 x0387 Mol Mol x0395x0387 OC1CC[SH]2C(CN3CCC=C(F)C3)NNC12 Mol -3.160400 0.765353 17.0 78.923767
62 x0104 x1077 Mol Mol x0104x1077 CC(=O)NCCC1CNC2C1CC(F)C1CC(N3CCCOCC3)CCC12C#N Mol -0.508762 1.100438 29.0 79.372197
1700 x1132 x0350 Mol Mol x1132x0350 O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1 Mol -1.642381 0.977393 24.0 79.820628
7 x0072 x0395 Mol Mol x0072x0395 CC1(C)NNC(CN2CCC=C(F)C2)S1 Mol -5.002327 0.867349 15.0 80.269058
64 x0104 x1249 Mol Mol x0104x1249 CC(=O)NCCC1CC(NC(=O)N2CCOCC2)C2CCC(C#N)CC12 Mol 1.246795 0.795410 26.0 80.717489
862 x1093 x0387 Mol Mol x1093x0387 CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1 Mol -2.397686 1.169629 26.0 81.165919
694 x0946 x1249 Mol Mol x0946x1249 N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12 Mol 1.165567 0.822081 26.0 81.614350
1655 x1002 x0350 Mol Mol x1002x0350 FC12CC(CCN1)CC(CNCc1ccco1)C2 Mol -1.106238 0.697117 18.0 82.062780
13 x0072 x0874 Mol Mol x0072x0874 CS(=O)(=O)NCC1CC[C@H](C(N)=O)c2ccccc21 Mol -2.048347 0.848274 19.0 82.511211
239 x0305 x0946 Mol Mol x0305x0946 CCNC1CCC(C#N)C2CCC(S(N)(=O)=O)CN12 Mol -1.277523 0.786386 19.0 82.959641
1611 x0350 x1132 Mol Mol x0350x1132 O=C(Cn1cccn1)N1c2coc(CNCc3cccc(F)c3)c21 Mol -0.884139 1.017283 24.0 83.408072
823 x1077 x0678 Mol Mol x1077x0678 O=C(Nc1cccnc1)C1=CC=C(N2CCCOCC2)C=C2CCCCC21 Mol -4.791497 1.016867 16.0 83.856502
1610 x0350 x1002 Mol Mol x0350x1002 FC12CC(CCN1)CC(CNCc1ccco1)C2 Mol -1.519579 0.795530 18.0 84.304933
811 x1077 x0104 Mol Mol x1077x0104 CC(=O)NCCC1CNC2C1CC(F)C1CC(N3CCCOCC3)CCC12C#N Mol 0.299580 1.165303 29.0 84.753363
1437 x0177 x0165 Mol Mol x0177x0165 NC(=O)C1CC[N+]2(C(=O)NC3=CCC=C4C=CC43)CC2C1 Mol -2.786884 0.926072 18.0 85.201794
1153 x0464 x1163 Mol Mol x0464x1163 C[C@@H]1[C@@H](O)CCCN1Cc1cccc(CO)c1 Mol -1.357177 0.733711 17.0 85.650224
634 x0874 x0195 Mol Mol x0874x0195 NS(=O)(=O)C12CCC3CCCN(C3C1)C1CCC[C@@H]1C2=O Mol -1.070117 0.931035 21.0 86.098655
2 x0072 x0161 Mol Mol x0072x0161 COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12 Mol -2.701171 1.224832 23.0 86.547085
193 x0195 x0874 Mol Mol x0195x0874 NS(=O)(=O)C12CCC3CCCN(C3C1)C1CCC[C@@H]1C2=O Mol -0.030081 0.877500 21.0 86.995516
918 x1249 x1077 Mol Mol x1249x1077 N#CC1CCC2CN(C(=O)N3CCOCC3)CC(N3CCCOCC3)CC1C2C#N Mol 1.940475 1.158100 30.0 87.443946
374 x0395 x0946 Mol Mol x0395x0946 Cc1nnc(CN2CC(F)=C3C=C(S(N)(=O)=O)C=C2C3)s1 Mol -3.677427 1.031643 15.0 87.892377
1966 x0165 x0177 Mol Mol x0165x0177 NC(=O)C1CC[N+]2(C(=O)NC3=CCC=C4C=CC43)CC2C1 Mol 0.110128 0.829991 18.0 88.340807
186 x0195 x0387 Mol Mol x0195x0387 NS(=O)(=O)C1CCC2CC3CC3N(CN3CCC(O)CC3)C2C1 Mol -0.085550 1.109414 23.0 88.789238
829 x1077 x1249 Mol Mol x1077x1249 N#CC1CCC2CN(C(=O)N3CCOCC3)CC(N3CCCOCC3)CC1C2C#N Mol 3.980836 1.063454 30.0 89.237668
1330 x1163 x0464 Mol Mol x1163x0464 Cc1c(O)cccc1CN1CCO[C@@H](CO)C1 Mol 0.599642 0.815980 17.0 89.686099
902 x1249 x0107 Mol Mol x1249x0107 N#Cc1ccc2c(c1)C(=O)Nc1cnccc1C1COCCN1C(=O)NC2 Mol 3.541505 1.026076 27.0 90.134529
775 x0995 x0426 Mol Mol x0995x0426 O=C(NCCC1=CC2=CN2C=C1)c1ccccc1F Mol 0.570689 0.699193 14.0 90.582960
320 x0387 x0305 Mol Mol x0387x0305 CCNC(C1CC[SH](C#N)C1)N1CCC(O)CC1 Mol -1.186860 1.089801 18.0 91.031390
466 x0426 x0995 Mol Mol x0426x0995 O=C(NCCC1=CC2=CN2C=C1)c1ccccc1F Mol -0.180151 0.838600 14.0 91.479821
318 x0387 x0161 Mol Mol x0387x0161 COC1=[O+]C=C(CN2CCC(O)CC2)C12CCC(S(N)(=O)=O)CC2 Mol -1.332129 1.468379 24.0 91.928251
810 x1077 x0072 Mol Mol x1077x0072 N#CC1CCC(N2CCCOCC2=O)C2CCCCN12 Mol -1.908758 1.355762 20.0 92.376682
231 x0305 x0387 Mol Mol x0305x0387 CCNC(C1CC[SH](C#N)C1)N1CCC(O)CC1 Mol -0.088906 1.089136 18.0 92.825112
17 x0072 x1077 Mol Mol x0072x1077 N#CC1CCC(N2CCCOCC2=O)C2CCCCN12 Mol -1.921551 1.431324 20.0 93.273543
366 x0395 x0354 Mol Mol x0395x0354 CC(F)=CCCN1C[N+]23CC4CC=C(F)N4C1C2=C(C)[O+]=C3COc1ccc(C)cc1 Mol 5.470424 1.112615 28.0 93.721973
815 x1077 x0305 Mol Mol x1077x0305 CC12CC3(C#N)C(NCC(C#N)N3CC1N1CCCOCC1)N2 Mol 2.642045 1.191399 23.0 94.170404
821 x1077 x0434 Mol Mol x1077x0434 O=C(Nc1cccnc1)NC12C=CC=CC1=CC(N1CCCOCC1)=C2 Mol 2.003458 0.962827 15.0 94.618834
319 x0387 x0195 Mol Mol x0387x0195 NS(=O)(=O)C1CCC2CC3CC3N(CN3CCC(O)CC3)C2C1 Mol 2.232549 1.394435 23.0 95.067265
277 x0354 x0395 Mol Mol x0354x0395 CC(F)=CCCN1C[N+]23CC4CC=C(F)N4C1C2=C(C)[O+]=C3COc1ccc(C)cc1 Mol 7.799300 1.164055 28.0 95.515695
552 x0540 x0678 Mol Mol x0540x0678 O=C(CC1CCCCC1)NC12C=C1N=CC=C2CCNC(=O)NC1CCCCC1 Mol 12.121175 0.682354 27.0 95.964126
1238 x0398 x1012 Mol Mol x0398x1012 O=C1CCC(SCCN2CCOCC2)C(O)C1 Mol 3.470170 1.063405 17.0 96.412556
1061 x1012 x0398 Mol Mol x1012x0398 O=C1CCC(SCCN2CCOCC2)C(O)C1 Mol 3.020108 1.172152 17.0 96.860987
225 x0305 x0072 Mol Mol x0305x0072 CCNc1ccc(C#N)cc1CCNS(C)(=O)=O Mol 5.338324 1.096205 18.0 97.309417
242 x0305 x1077 Mol Mol x0305x1077 CC12CC3(C#N)C(NCC(C#N)N3CC1N1CCCOCC1)N2 Mol 4.728133 1.409383 23.0 97.757848
727 x0967 x0387 Mol Mol x0967x0387 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N+]1(N2CCC(O)CC2)CC2C(Br)=CC=C21 Mol 7.714217 1.608797 27.0 98.206278
649 x0874 x1249 Mol Mol x0874x1249 N#CC1C=CC2(C=C1)CNC(=[O+]C(N)=O)[N+]1(CCOCC1)C2 Mol 8.262511 1.428191 17.0 98.654709
914 x1249 x0874 Mol Mol x1249x0874 N#CC1C=CC2(C=C1)CNC(=[O+]C(N)=O)[N+]1(CCOCC1)C2 Mol 9.772529 1.717057 17.0 99.103139
1287 x0669 x0398 Mol Mol x0669x0398 C1CC2CCC(CN3CCOCC3)SC(C1)C2 Mol 2.674271 4.487818 17.0 99.551570
1242 x0398 x0669 Mol Mol x0398x0669 C1CC2CCC(CN3CCOCC3)SC(C1)C2 Mol 2.159898 4.590782 17.0 100.000000
5 x0072 x0354 Mol Mol x0072x0354 cccccC1=C2CN(C)CC(C1)N2C(COC1=CC=C(C)C=C1)=[O+]S(C)(=O)=O Mol 999.000000 999.000000 999.0 999.000000
15 x0072 x0967 Mol Mol x0072x0967 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(CNS(C)(=O)=O)c1c#c(Br)ccc1 Mol 999.000000 999.000000 999.0 999.000000
18 x0072 x1093 Mol Mol x0072x1093 CN1CC[N+](CNS(C)(=O)=O)(C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)CC1 Mol 999.000000 999.000000 999.0 999.000000
47 x0104 x0161 Mol Mol x0104x0161 COC1(F)C=CC2=[NH]C3C4=C(CN[C+]4(C)=O)C3=C2C1 Mol 999.000000 999.000000 999.0 999.000000
48 x0104 x0195 Mol Mol x0104x0195 CC(=O)NCC1:c:[C+]23:c:C(F)C=C(C)C2[NH]=CC=31 Mol 999.000000 999.000000 999.0 999.000000
49 x0104 x0305 Mol Mol x0104x0305 CCN[NH+]1=CC(CCNC(C)=O)=[C+]2:c:C([F+]#N)C=CC21 Mol 999.000000 999.000000 999.0 999.000000
50 x0104 x0354 Mol Mol x0104x0354 CC(=O)NCCC1=[C+]2:cc(F)N3CCN(C(=O)COc4ccc(C)cc4)CC23[NH2]=C1 Mol 999.000000 999.000000 999.0 999.000000
58 x0104 x0874 Mol Mol x0104x0874 CC(=O)NCCC1=[C+]2:c:C(F)C=CC23CCC[NH+]3(C(N)=O)=C1 Mol 999.000000 999.000000 999.0 999.000000
60 x0104 x0967 Mol Mol x0104x0967 O=C1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC2C=C3[NH]:cc(:C3C=[C+]2(F)Br)CCN1 Mol 999.000000 999.000000 999.0 999.000000
63 x0104 x1093 Mol Mol x0104x1093 CC(=O)NCCC1=C[NH2]=C2N(C(=O)CC3=[C+]4:c:CC=NC4[NH]=C3)CC[N+]3(C)(F)=CC213 Mol 999.000000 999.000000 999.0 999.000000
97 x0107 x0395 Mol Mol x0107x0395 Cc1nnc([C+](=O)(Nc2cnccc2C)N2CCC=C(F)C2)s1 Mol 999.000000 999.000000 999.0 999.000000
105 x0107 x0967 Mol Mol x0107x0967 CC(=O)N[C@H]1Cc2ccc(O)cc2N[C+]1(=O)NCC#CBr Mol 999.000000 999.000000 999.0 999.000000
107 x0107 x1077 Mol Mol x0107x1077 Cc1ccncc1N[C+](#N)c1ccc(N2CCCOCC2)cn1 Mol 999.000000 999.000000 999.0 999.000000
136 x0161 x0104 Mol Mol x0161x0104 COC1(F)C=CC2=[NH]C3C4=C(CN[C+]4(C)=O)C3=C2C1 Mol 999.000000 999.000000 999.0 999.000000
139 x0161 x0305 Mol Mol x0161x0305 CCNC1=CC:[o+](C#N)=C(OC)C2=CCC(S(N)(=O)=O)=CC12 Mol 999.000000 999.000000 999.0 999.000000
140 x0161 x0354 Mol Mol x0161x0354 Cc1ccc(OCC(=O)N2CC[N+]34(C)C=C3C3=CCC(S(N)(=O)=O)=CC34C2)cc1 Mol 999.000000 999.000000 999.0 999.000000
142 x0161 x0395 Mol Mol x0161x0395 COC1=[O+](F)CN(Cc2nnc(C)s2)c2cc(S(N)(=O)=O)ccc21 Mol 999.000000 999.000000 999.0 999.000000
145 x0161 x0434 Mol Mol x0161x0434 CO[C+]1(=O)=[C+]2:c:CC(S(N)(=O)=O)=CC2C=C(NC(=O)Nc2cccnc2)C1 Mol 999.000000 999.000000 999.0 999.000000
150 x0161 x0967 Mol Mol x0161x0967 O=C1CS(=O)(=O)c2ccc(cc2)[C+]2(=O)(#CCNC(=O)[C@H](Cc3ccc(O)cc3)N1)O[Br+]2 Mol 999.000000 999.000000 999.0 999.000000
181 x0195 x0104 Mol Mol x0195x0104 CC(=O)NCC1:c:[C+]23:c:C(F)C=C(C)C2[NH]=CC=31 Mol 999.000000 999.000000 999.0 999.000000
184 x0195 x0305 Mol Mol x0195x0305 CCC[n+]12cc-1C[C+](#N)c1ccc(S(N)(=O)=O)cc1-2 Mol 999.000000 999.000000 999.0 999.000000
192 x0195 x0678 Mol Mol x0195x0678 NS(=O)(=O)C1=CC23(CC(=O)Nc4cccnc4)CCC(CC2)C3=CC1 Mol 999.000000 999.000000 999.0 999.000000
195 x0195 x0967 Mol Mol x0195x0967 CN1c2cc3ccc2[Br+]C#[C+]1CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C=S3(N)=O Mol 999.000000 999.000000 999.0 999.000000
197 x0195 x1077 Mol Mol x0195x1077 N#C[N+]12(C=CC(N3CCCOCC3)=CN1)CCCc1ccc(S(N)(=O)=O)cc12 Mol 999.000000 999.000000 999.0 999.000000
226 x0305 x0104 Mol Mol x0305x0104 CCN[NH+]1=CC(CCNC(C)=O)=[C+]2:c:C([F+]#N)C=CC21 Mol 999.000000 999.000000 999.0 999.000000
228 x0305 x0161 Mol Mol x0305x0161 CCNC1=CC:[o+](C#N)=C(OC)C2=CCC(S(N)(=O)=O)=CC12 Mol 999.000000 999.000000 999.0 999.000000
229 x0305 x0195 Mol Mol x0305x0195 CCC[n+]12cc-1C[C+](#N)c1ccc(S(N)(=O)=O)cc1-2 Mol 999.000000 999.000000 999.0 999.000000
232 x0305 x0395 Mol Mol x0305x0395 Cc1n[n+]2(C)c(s1)CN1CC([F+]#N)=CCC1N2 Mol 999.000000 999.000000 999.0 999.000000
238 x0305 x0874 Mol Mol x0305x0874 CCN[C@@]1(C2CC3C4C2S34#N)CCC[C@@H]1C(N)=O Mol 999.000000 999.000000 999.0 999.000000
240 x0305 x0967 Mol Mol x0305x0967 CCNC1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C+](Br)(C#N)=CN1 Mol 999.000000 999.000000 999.0 999.000000
243 x0305 x1093 Mol Mol x0305x1093 CCNC12[NH2]=C1[N+](C)(C#N)CCN2C(=O)CC1=[C+]2:c:CC=NC2[NH]=C1 Mol 999.000000 999.000000 999.0 999.000000
270 x0354 x0072 Mol Mol x0354x0072 cccccC1=C2CN(C)CC(C1)N2C(COC1=CC=C(C)C=C1)=[O+]S(C)(=O)=O Mol 999.000000 999.000000 999.0 999.000000
271 x0354 x0104 Mol Mol x0354x0104 CC(=O)NCCC1=[C+]2:cc(F)N3CCN(C(=O)COc4ccc(C)cc4)CC23[NH2]=C1 Mol 999.000000 999.000000 999.0 999.000000
273 x0354 x0161 Mol Mol x0354x0161 Cc1ccc(OCC(=O)N2CC[N+]34(C)C=C3C3=CCC(S(N)(=O)=O)=CC34C2)cc1 Mol 999.000000 999.000000 999.0 999.000000
276 x0354 x0387 Mol Mol x0354x0387 Cc1ccc(OCC2=[O+]CC(O)CC3CN4ccc4CN23)cc1 Mol 999.000000 999.000000 999.0 999.000000
280 x0354 x0434 Mol Mol x0354x0434 Cc1ccc(OCC(=O)N2CC[N+]34CCC3C2C4NC(=O)Nc2cccnc2)cc1 Mol 999.000000 999.000000 999.0 999.000000
283 x0354 x0874 Mol Mol x0354x0874 Cc1ccc(OCC(=O)N2CC[N+]3([C@@H]4CCC[C@@H]4C(N)=O)ccc3C2)cc1 Mol 999.000000 999.000000 999.0 999.000000
285 x0354 x0967 Mol Mol x0354x0967 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C+]1#C[Br+]CCN(C(=O)COc2ccc(C)cc2)C1 Mol 999.000000 999.000000 999.0 999.000000
287 x0354 x1077 Mol Mol x0354x1077 Cc1ccc(OCC2(=O)CC(C#N)NC3C(N4CCCOCC4)N2CCN3C)cc1 Mol 999.000000 999.000000 999.0 999.000000
321 x0387 x0354 Mol Mol x0387x0354 Cc1ccc(OCC2=[O+]CC(O)CC3CN4ccc4CN23)cc1 Mol 999.000000 999.000000 999.0 999.000000
332 x0387 x1077 Mol Mol x0387x1077 N#CC12C=C[SH]:[N+]1=C[C+]13(C=C2)CC2OCCC[N+]1(C3)C2O Mol 999.000000 999.000000 999.0 999.000000
362 x0395 x0107 Mol Mol x0395x0107 Cc1nnc([C+](=O)(Nc2cnccc2C)N2CCC=C(F)C2)s1 Mol 999.000000 999.000000 999.0 999.000000
365 x0395 x0305 Mol Mol x0395x0305 Cc1n[n+]2(C)c(s1)CN1CC([F+]#N)=CCC1N2 Mol 999.000000 999.000000 999.0 999.000000
372 x0395 x0678 Mol Mol x0395x0678 Cc1nnc([C+](=O)(CC23CCC(C2)C(F)C3)Nc2cccnc2)s1 Mol 999.000000 999.000000 999.0 999.000000
375 x0395 x0967 Mol Mol x0395x0967 CC(=O)N[C@@H](Cc1ccc(O)cc1)[C+]1(=O)CCC=[C+](F)(Br)#CCN1c1nnc(C)s1 Mol 999.000000 999.000000 999.0 999.000000
377 x0395 x1077 Mol Mol x0395x1077 N#[C+]1CC=C(F)[n+]2cc(N3CCCOCC3)ccc21 Mol 999.000000 999.000000 999.0 999.000000
378 x0395 x1093 Mol Mol x0395x1093 Cc1nnc(C2C[N+](C)(F)C3CC3N2C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)s1 Mol 999.000000 999.000000 999.0 999.000000
416 x0397 x0540 Mol Mol x0397x0540 CC1=C(CCNC(=O)NC2CCCCC2)C2(C)(C(=O)NC3CC3)CC2=NC1 Mol 999.000000 999.000000 999.0 999.000000
423 x0397 x1093 Mol Mol x0397x1093 CN1CCN(C(=O)CC23(C(=O)NC4CC4)CC2=[NH+]2[OH2+]:[N+]4:ccc:[C+]3=C42)CC1 Mol 999.000000 999.000000 999.0 999.000000
461 x0426 x0540 Mol Mol x0426x0540 O=C1N(C2CC2C2=CCN=[C+]3=CC23)Nc12cc1Cc1cc2F Mol 999.000000 999.000000 999.0 999.000000
498 x0434 x0161 Mol Mol x0434x0161 CO[C+]1(=O)=[C+]2:c:CC(S(N)(=O)=O)=CC2C=C(NC(=O)Nc2cccnc2)C1 Mol 999.000000 999.000000 999.0 999.000000
501 x0434 x0354 Mol Mol x0434x0354 Cc1ccc(OCC(=O)N2CC[N+]34CCC3C2C4NC(=O)Nc2cccnc2)cc1 Mol 999.000000 999.000000 999.0 999.000000
508 x0434 x0874 Mol Mol x0434x0874 NC1=[O+]=C(Nc2cccnc2)N2CC[C@H]1C1C=CC3[SH3]=[C+]3=C12 Mol 999.000000 999.000000 999.0 999.000000
510 x0434 x0967 Mol Mol x0434x0967 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1c#c(Br)ccc1 Mol 999.000000 999.000000 999.0 999.000000
513 x0434 x1093 Mol Mol x0434x1093 CN1CCN(C(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)c2cc-21 Mol 999.000000 999.000000 999.0 999.000000
549 x0540 x0397 Mol Mol x0540x0397 CC1=C(CCNC(=O)NC2CCCCC2)C2(C)(C(=O)NC3CC3)CC2=NC1 Mol 999.000000 999.000000 999.0 999.000000
550 x0540 x0426 Mol Mol x0540x0426 O=[O+]=C(NCCC1=[C+]2=CC2N=CC1)NC12CCCCC1=C2F Mol 999.000000 999.000000 999.0 999.000000
586 x0678 x0104 Mol Mol x0678x0104 cccc(F)c:[C+]1=C(CCNC(C)=O)C=[NH2]C12CCC(F)CC2CC(=O)Nc1cccnc1 Mol 999.000000 999.000000 999.0 999.000000
589 x0678 x0195 Mol Mol x0678x0195 NS(=O)(=O)C1=CC23(CC(=O)Nc4cccnc4)CCC(CC2)C3=CC1 Mol 999.000000 999.000000 999.0 999.000000
593 x0678 x0395 Mol Mol x0678x0395 Cc1nnc([C+](=O)(CC23CCC(C2)C(F)C3)Nc2cccnc2)s1 Mol 999.000000 999.000000 999.0 999.000000
598 x0678 x0874 Mol Mol x0678x0874 N[C+]1(=O)(Nc2cccnc2)[C@@H]2CCCC21C1CCCCC1 Mol 999.000000 999.000000 999.0 999.000000
599 x0678 x0946 Mol Mol x0678x0946 NS(=O)(=O)C1=CC23(CC(=O)Nc4cccnc4)CCC(CC2)C3=CC1 Mol 999.000000 999.000000 999.0 999.000000
600 x0678 x0967 Mol Mol x0678x0967 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C+]2#C[Br+]CCC21 Mol 999.000000 999.000000 999.0 999.000000
631 x0874 x0104 Mol Mol x0874x0104 CC(=O)NCCC1=[C+]2:c:C(F)C=CC23CCC[NH+]3(C(N)=O)=C1 Mol 999.000000 999.000000 999.0 999.000000
635 x0874 x0305 Mol Mol x0874x0305 CCN[C@@]1(C2CC3C4C2S34#N)CCC[C@@H]1C(N)=O Mol 999.000000 999.000000 999.0 999.000000
636 x0874 x0354 Mol Mol x0874x0354 Cc1ccc(OCC(=O)N2CC[N+]3([C@@H]4CCC[C@@H]4C(N)=O)ccc3C2)cc1 Mol 999.000000 999.000000 999.0 999.000000
641 x0874 x0434 Mol Mol x0874x0434 NC1=[O+]=C(Nc2cccnc2)N2CC[C@H]1C1C=CC3[SH3]=[C+]3=C12 Mol 999.000000 999.000000 999.0 999.000000
643 x0874 x0678 Mol Mol x0874x0678 N[C+]1(=O)(Nc2cccnc2)[C@@H]2CCCC21C1CCCCC1 Mol 999.000000 999.000000 999.0 999.000000
644 x0874 x0946 Mol Mol x0874x0946 NS(=O)(=O)[N+]12=CC3(C=[SH]C=[C+]3:c:C1)[C@@H]1CCC[C@@H]1C2=O Mol 999.000000 999.000000 999.0 999.000000
645 x0874 x0967 Mol Mol x0874x0967 CC(=O)N(N)[C@@H](Cc1ccc(O)cc1)[C+]1(=O)[C@@H]2C3=CC=C(Br)C3CN21 Mol 999.000000 999.000000 999.0 999.000000
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648 x0874 x1093 Mol Mol x0874x1093 CN1CC[N+]23C(CC[C@H]2[C+]3(N)(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)C1 Mol 999.000000 999.000000 999.0 999.000000
680 x0946 x0305 Mol Mol x0946x0305 CCNC1=CC:[br+](C#N)C2=CCC(S(N)(=O)=O)=CC12 Mol 999.000000 999.000000 999.0 999.000000
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723 x0967 x0161 Mol Mol x0967x0161 O=C1CS(=O)(=O)c2ccc(cc2)[C+]2(=O)(#CCNC(=O)[C@H](Cc3ccc(O)cc3)N1)O[Br+]2 Mol 999.000000 999.000000 999.0 999.000000
724 x0967 x0195 Mol Mol x0967x0195 CN1c2cc3ccc2[Br+]C#[C+]1CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C=S3(N)=O Mol 999.000000 999.000000 999.0 999.000000
725 x0967 x0305 Mol Mol x0967x0305 CCNC1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C+](Br)(C#N)=CN1 Mol 999.000000 999.000000 999.0 999.000000
726 x0967 x0354 Mol Mol x0967x0354 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C+]1#C[Br+]CCN(C(=O)COc2ccc(C)cc2)C1 Mol 999.000000 999.000000 999.0 999.000000
728 x0967 x0395 Mol Mol x0967x0395 CC(=O)N[C@@H](Cc1ccc(O)cc1)[C+]1(=O)CCC=[C+](F)(Br)#CCN1c1nnc(C)s1 Mol 999.000000 999.000000 999.0 999.000000
731 x0967 x0434 Mol Mol x0967x0434 CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1c#c(Br)ccc1 Mol 999.000000 999.000000 999.0 999.000000
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735 x0967 x0946 Mol Mol x0967x0946 O=C1CS(=O)(=O)c2ccc(cc2)[C+](Br)#CCNC(=O)[C@H](Cc2ccc(O)cc2)N1 Mol 999.000000 999.000000 999.0 999.000000
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817 x1077 x0387 Mol Mol x1077x0387 N#CC12C=C[SH]:[N+]1=C[C+]13(C=C2)CC2OCCC[N+]1(C3)C2O Mol 999.000000 999.000000 999.0 999.000000
818 x1077 x0395 Mol Mol x1077x0395 N#[C+]1CC=C(F)[n+]2cc(N3CCCOCC3)ccc21 Mol 999.000000 999.000000 999.0 999.000000
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864 x1093 x0397 Mol Mol x1093x0397 CN1CCN(C(=O)CC23(C(=O)NC4CC4)CC2=[NH+]2[OH2+]:[N+]4:ccc:[C+]3=C42)CC1 Mol 999.000000 999.000000 999.0 999.000000
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869 x1093 x0874 Mol Mol x1093x0874 CN1CC[N+]23C(CC[C@H]2[C+]3(N)(=O)CC2=[C+]3:c:CC=NC3[NH]=C2)C1 Mol 999.000000 999.000000 999.0 999.000000
871 x1093 x0967 Mol Mol x1093x0967 CC(=O)N[C@H]1CC23[C+]4:CC=4[C+]4(O):[C+]2=[C+]3(=C4)C[C+]1(=O)N1CC#[C+](Br)CC1 Mol 999.000000 999.000000 999.0 999.000000
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912 x1249 x0540 Mol Mol x1249x0540 N#Cc1ccc(CNC(=O)N2CC[O+]3=C(NC4CCCCC4)NC2C3c2ccncc2)cc1 Mol 999.000000 999.000000 999.0 999.000000
916 x1249 x0967 Mol Mol x1249x0967 CC(=O)N[C@]1(C2(c3ccc(O)cc3)CCOCC2)NCC2:[n+](CCC(Br)(C#N)C=C2)C1=O Mol 999.000000 999.000000 999.0 999.000000
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1034 x1187 x1086 Mol Mol x1187x1086 NS1(=O)=C[N+]2=[N+]3(:c:CC(F)=CC3(C(=O)NC[C@@H]3CCCO3)C=C2)C1 Mol 999.000000 999.000000 999.0 999.000000
1062 x1012 x0669 Mol Mol x1012x0669 O=S12=[Cl+]C3(O)C1=CCC(CN1CCOCC1)=C32 Mol 999.000000 999.000000 999.0 999.000000
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1108 x0390 x1163 Mol Mol x0390x1163 OCc1cccc(C[N+]2(C3=NC4C=CCC=[C+]4:[NH]3):ccccc:2)c1O Mol 999.000000 999.000000 999.0 999.000000
1204 x0425 x0350 Mol Mol x0425x0350 Fc1cccc(CNC2C3=C[C+]34(CCOC4)CN2c2cnccn2)c1 Mol 999.000000 999.000000 999.0 999.000000
1206 x0425 x1132 Mol Mol x0425x1132 O=[C+]1(C[n+]2cccn2)C[C+]23(CO1)CC2CN(c1cnccn1)C3 Mol 999.000000 999.000000 999.0 999.000000
1253 x0398 x1101 Mol Mol x0398x1101 CC(C)N(C)C1NCNC2C1CNN2C.CC1C=CC=C(SCCN2CCOCC2)N1c1ncnc2c1cnn2C Mol 999.000000 999.000000 999.0 999.000000
1283 x0669 x1012 Mol Mol x0669x1012 O=S12=[Cl+]C3(O)C1=CCC(CN1CCOCC1)=C32 Mol 999.000000 999.000000 999.0 999.000000
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1329 x1163 x0390 Mol Mol x1163x0390 OCc1cccc(C[N+]2(C3=NC4C=CCC=[C+]4:[NH]3):ccccc:2)c1O Mol 999.000000 999.000000 999.0 999.000000
1426 x0177 x0194 Mol Mol x0177x0194 CC(=O)N1c2cc3C[n+]4(CCC3c21=O)NC=CC1(C=CCC=C1)NC4=O Mol 999.000000 999.000000 999.0 999.000000
1427 x0177 x1226 Mol Mol x0177x1226 CN1c=C([nH2])C2CC(C(N)=O)CCN2C(NC2=CC=CC=C2)=[O+]N1 Mol 999.000000 999.000000 999.0 999.000000
1428 x0177 x1235 Mol Mol x0177x1235 CO[N+]([O-])(C(=O)N1CCC(C(N)=O)CC1)C1=CC2([C+]3:ccc:CC=3)[NH2]=[C+]2(C)=CC1 Mol 999.000000 999.000000 999.0 999.000000
1471 x0194 x0177 Mol Mol x0194x0177 CC(=O)N1c2cc3C[n+]4(CCC3c21=O)NC=CC1(C=CCC=C1)NC4=O Mol 999.000000 999.000000 999.0 999.000000
1472 x0194 x1226 Mol Mol x0194x1226 CC(=O)Nc1ccc(Cc2c[nH+](C)nn2)(Oc2ncccn2)cc1 Mol 999.000000 999.000000 999.0 999.000000
1482 x0194 x0165 Mol Mol x0194x0165 CC(=O)Nc1ccc2c(c1)CCN(C(=O)Nc1ccccc1)[O+]2c1nccc(-c2ccccc2)[n+]1[O-] Mol 999.000000 999.000000 999.0 999.000000
1516 x1226 x0177 Mol Mol x1226x0177 CN1c=C([nH2])C2CC(C(N)=O)CCN2C(NC2=CC=CC=C2)=[O+]N1 Mol 999.000000 999.000000 999.0 999.000000
1517 x1226 x0194 Mol Mol x1226x0194 CC(=O)Nc1ccc(Cc2c[nH+](C)nn2)(Oc2ncccn2)cc1 Mol 999.000000 999.000000 999.0 999.000000
1527 x1226 x0165 Mol Mol x1226x0165 CN1CCN2C(NC3=CC=CC=C3)=[O+]NN(C)c=C([nH2])C2C1 Mol 999.000000 999.000000 999.0 999.000000
1561 x1235 x0177 Mol Mol x1235x0177 CO[N+]([O-])(C(=O)N1CCC(C(N)=O)CC1)C1=CC2([C+]3:ccc:CC=3)[NH2]=[C+]2(C)=CC1 Mol 999.000000 999.000000 999.0 999.000000
1562 x1235 x0194 Mol Mol x1235x0194 CC(=O)Nc1ccc(OC2=[O+]3=C(Nc4sc(C)nc4-c4ccccc4)[O+]=CC23)cc1 Mol 999.000000 999.000000 999.0 999.000000
1601 x0350 x0425 Mol Mol x0350x0425 Fc1cccc(CNCC2=CC3(C=[O+]2C2:cnccn:2)CCOC3)c1 Mol 999.000000 999.000000 999.0 999.000000
1612 x0350 x1237 Mol Mol x0350x1237 CS(=O)(=O)Cc1nc2c([nH]1)[F+]c1cc(CNCc3ccc[oH+]3)ccc1-2 Mol 999.000000 999.000000 999.0 999.000000
1657 x1002 x1237 Mol Mol x1002x1237 CS(=O)(=O)CC1=NC23C=[C+]2=CC:c:[C+]3=[NH]1 Mol 999.000000 999.000000 999.0 999.000000
1691 x1132 x0425 Mol Mol x1132x0425 C[C@H]1C[N+]2(CC[O+]1c1cnccn1)CO[C+]2(=O)C[n+]1cccn1 Mol 999.000000 999.000000 999.0 999.000000
1745 x1237 x0350 Mol Mol x1237x0350 CS(=O)(=O)Cc1nc2c([nH]1)[F+]c1cc(CNCc3ccc[oH+]3)ccc1-2 Mol 999.000000 999.000000 999.0 999.000000
1746 x1237 x1002 Mol Mol x1237x1002 CS(=O)(=O)CC1=NC23C=[C+]2=CC:c:[C+]3=[NH]1 Mol 999.000000 999.000000 999.0 999.000000
1778 x1101 x1012 Mol Mol x1101x1012 CC(C)N(C)C1NCNC2C1CNN2C.CC([C+](=O)=O)N(C)C1=[C+]2:CN=[N+](C)C2N=CN1 Mol 999.000000 999.000000 999.0 999.000000
1782 x1101 x0398 Mol Mol x1101x0398 CC(C)N(C)C1NCNC2C1CNN2C.CC1C=CC=C(SCCN2CCOCC2)N1c1ncnc2c1cnn2C Mol 999.000000 999.000000 999.0 999.000000
1783 x1101 x0669 Mol Mol x1101x0669 CC(C)N(C)C1NCNC2C1CNN2C.Cn1ncc2c(N3CC(CN4CCOCC4)CC4CC43C)ncnc21 Mol 999.000000 999.000000 999.0 999.000000
1967 x0165 x0194 Mol Mol x0165x0194 CC(=O)Nc1ccc2c(c1)CCN(C(=O)Nc1ccccc1)[O+]2c1nccc(-c2ccccc2)[n+]1[O-] Mol 999.000000 999.000000 999.0 999.000000
1968 x0165 x1226 Mol Mol x0165x1226 CN1CCN2C(NC3=CC=CC=C3)=[O+]NN(C)c=C([nH2])C2C1 Mol 999.000000 999.000000 999.0 999.000000
2047 x1086 x1187 Mol Mol x1086x1187 NS1(=O)=C[N+]2=[N+]3(:c:CC(F)=CC3(C(=O)NC[C@@H]3CCCO3)C=C2)C1 Mol 999.000000 999.000000 999.0 999.000000